************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:11:26 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.08403986 Isotope 1 1 : 0.00000000 0.00000000 -2.91596014 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.468825 0.000000 1.000000 0.000000 IC 2.468825 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 204704.30 MHz ( 6.828200 cm-1) @ Nuclear repulsion energy : 5.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.48728251 -3.78029483 -12.60970625 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884272 -10.684478 -8.072416 -2.428069 -0.677169 -0.313686 -0.222224 -0.172936 -0.020898 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:11:26 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.994492634 9.79D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003901 @ MULPOP H 0.05; Cl -0.05; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.047559203 2.03D-01 -5.31D-02 5 2 2 0 Virial theorem: -V/T = 2.000207 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.051268111 5.77D-02 -3.71D-03 5 2 2 0 Virial theorem: -V/T = 2.000989 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.051665229 1.41D-02 -3.97D-04 5 2 2 0 Virial theorem: -V/T = 2.000769 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.051702431 2.91D-03 -3.72D-05 5 2 2 0 Virial theorem: -V/T = 2.000791 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.051703835 6.52D-04 -1.40D-06 5 2 2 0 Virial theorem: -V/T = 2.000796 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.051703881 5.51D-05 -4.63D-08 5 2 2 0 Virial theorem: -V/T = 2.000798 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.051703882 9.12D-06 -3.98D-10 5 2 2 0 Virial theorem: -V/T = 2.000798 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.051703882 8.84D-07 -9.27D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.051703881889 8.84D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85828997 -10.57532390 -8.04363974 -1.07284567 -0.55701372 0.06311070 0.52928586 0.72219156 0.82510568 0.98621149 1.12807379 2.05868482 3.16670478 2 B1 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783 3 B2 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783 4 A2 0.98621149 E(LUMO) : 0.06311070 au (symmetry 1) - E(HOMO) : -0.46547220 au (symmetry 2) ------------------------------------------ gap : 0.52858290 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.051703881889 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.718370548555 @ Final gradient norm: 0.000000883507 Date and time (Linux) : Thu Jan 16 08:11:26 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0002 0.0004 -0.1740 -0.5878 -0.5114 1.9407 2 H :s 0.0000 0.0005 -0.0004 0.0648 0.1149 -0.7832 -2.2416 3 H :pz -0.0000 -0.0001 0.0002 -0.0173 -0.0354 0.0080 0.0340 4 Cl :s -1.0000 -0.0000 -0.0000 0.0007 -0.0009 -0.0093 0.0030 5 Cl :s -0.0001 1.0012 -0.0043 0.0070 0.0005 -0.0508 0.0133 6 Cl :s -0.0008 0.0084 0.0023 -0.9487 0.2118 0.1519 0.0185 7 Cl :s -0.0002 0.0016 -0.0006 -0.0073 0.0746 0.4644 0.1970 8 Cl :pz 0.0000 -0.0049 -1.0001 -0.0022 -0.0054 0.0081 -0.0024 9 Cl :pz -0.0000 -0.0009 -0.0001 0.0359 0.7376 -0.5416 0.1778 10 Cl :pz 0.0000 0.0010 0.0011 -0.0068 -0.0424 -0.4169 -0.1314 11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715 12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715 13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0068 -0.0359 -0.0394 0.1967 Orbital 8 9 10 11 12 13 1 H :s 0.0324 0.3679 0.0000 1.1049 0.4490 0.0896 2 H :s -0.0082 -1.2008 -0.0000 -0.5957 0.3898 -0.2997 3 H :pz 0.1110 -0.1936 -0.0000 -0.2490 1.1937 0.1290 4 Cl :s -0.1154 -0.1486 -0.0000 0.0580 0.0587 0.0069 5 Cl :s -0.7431 -0.9597 -0.0000 0.3802 0.3524 0.6663 6 Cl :s -1.8158 -2.2003 -0.0000 0.8973 0.4943 3.7481 7 Cl :s 2.5961 3.5814 0.0000 -1.3065 -1.5066 0.1699 8 Cl :pz -0.1357 0.1289 0.0000 -0.1001 0.0011 0.0175 9 Cl :pz -1.2820 1.1231 0.0000 -0.8487 0.2834 0.1404 10 Cl :pz 1.4987 -1.6840 -0.0000 1.1137 0.4653 -0.2174 11 Cl :dxx -0.1726 -0.0853 -0.5000 0.2832 0.2953 -1.0341 12 Cl :dyy -0.1726 -0.0853 0.5000 0.2832 0.2953 -1.0341 13 Cl :dzz -0.1193 -0.3608 -0.0000 -0.3749 -0.3154 -1.0526 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0151 0.0586 -0.2850 0.9812 2 Cl :px -0.9999 0.0007 -0.1902 -0.0187 0.0288 3 Cl :px 0.0030 -0.9718 -1.8046 -0.1368 0.1734 4 Cl :px -0.0010 -0.0301 2.0454 0.2113 -0.3379 5 Cl :dxz 0.0002 0.0104 -0.0446 0.9208 0.4098 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0151 0.0586 -0.2850 0.9812 2 Cl :py -0.9999 0.0007 -0.1902 -0.0187 0.0288 3 Cl :py 0.0030 -0.9718 -1.8046 -0.1368 0.1734 4 Cl :py -0.0010 -0.0301 2.0454 0.2113 -0.3379 5 Cl :dyz 0.0002 0.0104 -0.0446 0.9208 0.4098 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:11:26 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8583 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5753 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0436 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0404 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0404 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2030322858551017 Iter. 1: Coupled cluster CC2 energy : -460.2030196737975984 Iter. 2: Coupled cluster CC2 energy : -460.2036946303873037 Iter. 3: Coupled cluster CC2 energy : -460.2037713579351816 Iter. 4: Coupled cluster CC2 energy : -460.2037700151865351 Iter. 5: Coupled cluster CC2 energy : -460.2037700367527009 Iter. 6: Coupled cluster CC2 energy : -460.2037700135913951 Iter. 7: Coupled cluster CC2 energy : -460.2037700039713854 CC2 energy converged to within 0.10D-07 is -460.203770003971 Final 2-norm of the CC vector function: 2.21939874D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total MP2 energy: -460.2030322859 Total CC2 energy: -460.2037700040 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.303 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3971180848 10.8061327812 2 0.7313975996 19.9023410936 3 0.8033024904 21.8589727045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.806651919210594 @@ 1 2 -459.472372404346572 @@ 1 3 -459.400467513521448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6783 % Double Excitation Contribution : 2.3217 % ||T1||/||T2|| : 6.4863 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 | 9 | | 0.976882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.037810 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.032453 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.062829 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.035813 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.035687 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035537 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.030474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2937 % Double Excitation Contribution : 9.7063 % ||T1||/||T2|| : 3.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.923684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.139016 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.102321 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.075993 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067155 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067155 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067155 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.190046 Printed all double excitations greater than 0.062310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1956 % Double Excitation Contribution : 3.8044 % ||T1||/||T2|| : 5.0285 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 | 10 | | 0.950308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.125605 | | 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.043931 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039010 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2277305800 6.1968643092 2 0.6686031038 18.1936159415 3 0.7041194613 19.1600651913 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.976039423956024 @@ 1 2 -459.535166900170339 @@ 1 3 -459.499650542665222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6262 % Double Excitation Contribution (+/-): 0.0963 % / 0.2776 % ||T1||/||T2|| : 16.3245 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 | 9 | | 0.975121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016679 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.016312 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.014632 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015514 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8141 % Double Excitation Contribution (+/-): 0.0934 % / 1.0925 % ||T1||/||T2|| : 9.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.899581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036370 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022911 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.023685 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.023685 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.027639 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.027639 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.027639 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.027639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4394 % Double Excitation Contribution (+/-): 0.1380 % / 0.4226 % ||T1||/||T2|| : 13.3188 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 | 10 | | 0.970153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.017646 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019625 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.026444 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015001 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015708 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047965439 5.5727974410 2 0.6592239651 17.9383965955 3 0.8211177201 22.3437497624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.998973460069351 @@ 2 2 -459.544546038845510 @@ 2 3 -459.382652283901791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3175 % Double Excitation Contribution : 3.6825 % ||T1||/||T2|| : 5.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.123539 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.040873 | | 1 2 2 2 | 5 1 1 1 | 11 17 | 251 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9810 % Double Excitation Contribution : 5.0190 % ||T1||/||T2|| : 4.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057362 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.144776 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.064905 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.045846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution : 2.2021 % ||T1||/||T2|| : 6.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.982323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.043092 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030023 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.034928 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036198 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034492 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.606 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1819610518 4.9514120923 2 0.6452053134 17.5569296779 3 0.7862907434 21.3960595193 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.021808952150536 @@ 2 2 -459.558564690547030 @@ 2 3 -459.417479260573032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1640 % / 0.7237 % ||T1||/||T2|| : 10.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.984361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.051537 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.019597 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4668 % / 1.0998 % ||T1||/||T2|| : 7.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025123 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054394 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.068886 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.030343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3850 % Double Excitation Contribution (+/-): 0.1446 % / 0.4704 % ||T1||/||T2|| : 12.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.977013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026395 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016620 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016310 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015685 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.178 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047965439 5.5727974410 2 0.6592239651 17.9383965955 3 0.8211177201 22.3437497624 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.998973460069351 @@ 3 2 -459.544546038845510 @@ 3 3 -459.382652283901791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3175 % Double Excitation Contribution : 3.6825 % ||T1||/||T2|| : 5.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973693 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.123539 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.040873 | | 3 2 1 2 | 3 3 1 1 | 3 19 | 273 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9810 % Double Excitation Contribution : 5.0190 % ||T1||/||T2|| : 4.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.144776 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.064905 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057362 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.045846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution : 2.2021 % ||T1||/||T2|| : 6.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.982323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.034928 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030023 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034492 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.043092 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036198 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.628 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1819610518 4.9514120923 2 0.6452053134 17.5569296779 3 0.7862907434 21.3960595193 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.021808952150536 @@ 3 2 -459.558564690547030 @@ 3 3 -459.417479260573032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1640 % / 0.7237 % ||T1||/||T2|| : 10.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.984361 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.051537 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.019597 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.4668 % / 1.0998 % ||T1||/||T2|| : 7.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054394 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.068886 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030343 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.025123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3850 % Double Excitation Contribution (+/-): 0.1446 % / 0.4704 % ||T1||/||T2|| : 12.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.977013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016620 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016310 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026395 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015685 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8503078693 23.1380541274 2 0.8513761115 23.1671224774 3 0.9553473350 25.9963233860 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.353462134701999 @@ 4 2 -459.352393892464477 @@ 4 3 -459.248422668996511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4858 % Double Excitation Contribution : 1.5142 % ||T1||/||T2|| : 8.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701412 | | 3 2 | 1 1 | 3 | | 0.701412 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031073 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031073 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031073 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3888 % Double Excitation Contribution : 1.6112 % ||T1||/||T2|| : 7.8146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701147 | | 3 2 | 1 1 | 3 | | 0.701147 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031068 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031068 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.035196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2120 % Double Excitation Contribution : 1.7880 % ||T1||/||T2|| : 7.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.699788 | | 3 2 | 2 1 | 4 | | 0.699788 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.032787 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032787 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032787 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.032787 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.031931 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.031931 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.031931 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.031931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026743 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8120814042 22.0978590983 2 0.8533830017 23.2217327367 3 0.9159578970 24.9244822547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.391688599814302 @@ 4 2 -459.350387002299726 @@ 4 3 -459.287812106998558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6164 % Double Excitation Contribution (+/-): 0.0934 % / 0.2903 % ||T1||/||T2|| : 16.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704134 | | 3 2 | 1 1 | 3 | | 0.704134 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014448 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5308 % Double Excitation Contribution (+/-): 0.0876 % / 0.3816 % ||T1||/||T2|| : 14.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705149 | | 3 2 | 1 1 | 3 | | -0.705149 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.017787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5776 % Double Excitation Contribution (+/-): 0.0904 % / 0.3320 % ||T1||/||T2|| : 15.3537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700299 | | 3 2 | 2 1 | 4 | | 0.700299 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015539 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015539 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.013882 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.015504 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.015504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.012999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2037700039713854 Iter. 1: Coupled cluster CCSD energy : -460.2170111599177744 Iter. 2: Coupled cluster CCSD energy : -460.2211018528447539 Iter. 3: Coupled cluster CCSD energy : -460.2214001534910039 Iter. 4: Coupled cluster CCSD energy : -460.2213956130531756 Iter. 5: Coupled cluster CCSD energy : -460.2213798014028612 Iter. 6: Coupled cluster CCSD energy : -460.2213817974422341 Iter. 7: Coupled cluster CCSD energy : -460.2213815679493791 Iter. 8: Coupled cluster CCSD energy : -460.2213815050080257 Iter. 9: Coupled cluster CCSD energy : -460.2213815242531041 Iter. 10: Coupled cluster CCSD energy : -460.2213815353945847 Iter. 11: Coupled cluster CCSD energy : -460.2213815362611626 CCSD energy converged to within 0.10D-07 is -460.221381536261 Final 2-norm of the CC vector function: 9.27917680D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2037700040 Total CCSD energy: -460.2213815363 +--------------------------------------------+ ! 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: 551 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 0.3950313567 10.7493500225 2 0.6318650497 17.1939226358 3 0.7371125319 20.0578523128 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.826350179548001 @@ 1 2 -459.589516486578304 @@ 1 3 -459.484269004315138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4980 % Double Excitation Contribution : 4.5020 % ||T1||/||T2|| : 4.6057 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 | 9 | | 0.963951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.048269 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.124106 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.049162 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.043765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8652 % Double Excitation Contribution : 40.1348 % ||T1||/||T2|| : 1.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.737671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.150628 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.302987 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.168311 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.268513 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.268513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.154745 Printed all double excitations greater than 0.126704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5069 % Double Excitation Contribution : 80.4931 % ||T1||/||T2|| : 0.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.360151 | | 1 1 | 1 2 | 9 | | 0.140783 | | 1 1 | 2 2 | 10 | | 0.152503 | | 1 1 | 6 2 | 14 | | 0.111781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.369630 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.193457 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.496708 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.496708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.088333 Printed all double excitations greater than 0.179436 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.2293072903 6.2397687796 2 0.6359965298 17.3063459285 3 0.7030931136 19.1321368502 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.992074245919412 @@ 1 2 -459.585385006465629 @@ 1 3 -459.518288422637340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4730 % Double Excitation Contribution (+/-): 0.0996 % / 0.4274 % ||T1||/||T2|| : 13.7393 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 | 9 | | 0.974344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020086 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.021229 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015636 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018968 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3516 % Double Excitation Contribution (+/-): 0.1037 % / 3.5447 % ||T1||/||T2|| : 5.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.920304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.079044 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041467 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.039034 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.039034 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046639 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.050873 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.050873 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046639 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.050873 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.050873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0813 % Double Excitation Contribution (+/-): 0.1298 % / 0.7889 % ||T1||/||T2|| : 10.3851 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 | 10 | | 0.972198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024230 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044432 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021056 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019392 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019170 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1962406955 5.3399809632 2 0.6451265170 17.5547855172 3 0.6802892248 18.5116114712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.025140840749316 @@ 2 2 -459.576255019294138 @@ 2 3 -459.541092311412683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8730 % Double Excitation Contribution : 8.1270 % ||T1||/||T2|| : 3.3622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.949954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.216513 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.066112 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.063185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9707 % Double Excitation Contribution : 30.0293 % ||T1||/||T2|| : 1.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.193646 | | 1 2 | 2 1 | 8 | | 0.807522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.436828 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.110095 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.231483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.167297 Printed all double excitations greater than 0.109598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1224 % Double Excitation Contribution : 78.8776 % ||T1||/||T2|| : 0.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.157883 | | 1 2 | 2 1 | 8 | | -0.404924 | | 1 2 | 6 1 | 12 | | 0.128283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.847652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.091918 Printed all double excitations greater than 0.177626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1776848341 4.8350502898 2 0.6150184180 16.7355024674 3 0.6460370191 17.5795615395 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.043696702132024 @@ 2 2 -459.606363118298077 @@ 2 3 -459.575344517200222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2797 % Double Excitation Contribution (+/-): 0.1251 % / 1.5952 % ||T1||/||T2|| : 7.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.979525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.092745 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.031471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5130 % Double Excitation Contribution (+/-): 1.7299 % / 54.7570 % ||T1||/||T2|| : 0.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.317272 | | 1 2 | 2 1 | 8 | | 0.534177 | | 1 2 | 6 1 | 12 | | 0.164950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.688271 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.167304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.131929 Printed all double excitations greater than 0.150316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0857 % Double Excitation Contribution (+/-): 0.1256 % / 8.7887 % ||T1||/||T2|| : 3.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.931958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.269701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059714 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.1962406955 5.3399809632 2 0.6451265170 17.5547855172 3 0.6802892248 18.5116114712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.025140840749316 @@ 3 2 -459.576255019294138 @@ 3 3 -459.541092311412683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8730 % Double Excitation Contribution : 8.1270 % ||T1||/||T2|| : 3.3622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.949954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.066112 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.216513 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.063185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9707 % Double Excitation Contribution : 30.0293 % ||T1||/||T2|| : 1.5265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.193646 | | 1 3 | 2 1 | 9 | | 0.807522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.231483 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.436828 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.110095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.167297 Printed all double excitations greater than 0.109598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1224 % Double Excitation Contribution : 78.8776 % ||T1||/||T2|| : 0.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.157883 | | 1 3 | 2 1 | 9 | | -0.404924 | | 1 3 | 6 1 | 13 | | 0.128283 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.847652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.091918 Printed all double excitations greater than 0.177626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.1776848341 4.8350502898 2 0.6150184180 16.7355024674 3 0.6460370191 17.5795615395 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.043696702131967 @@ 3 2 -459.606363118298077 @@ 3 3 -459.575344517200165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2797 % Double Excitation Contribution (+/-): 0.1251 % / 1.5952 % ||T1||/||T2|| : 7.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.979525 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.092745 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.031471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5130 % Double Excitation Contribution (+/-): 1.7299 % / 54.7570 % ||T1||/||T2|| : 0.8777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.317272 | | 1 3 | 2 1 | 9 | | 0.534177 | | 1 3 | 6 1 | 13 | | 0.164950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.167304 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.688271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.131929 Printed all double excitations greater than 0.150316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0857 % Double Excitation Contribution (+/-): 0.1256 % / 8.7887 % ||T1||/||T2|| : 3.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.931958 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.269701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059714 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.6801945932 18.5090364129 2 0.8423047414 22.9202779402 3 0.8458356797 23.0163596589 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.541186943069249 @@ 4 2 -459.379076794859145 @@ 4 3 -459.375545856557949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6116 % Double Excitation Contribution : 99.3884 % ||T1||/||T2|| : 0.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.044854 | | 2 3 | 2 1 | 7 | | -0.032260 | | 3 2 | 1 1 | 3 | | -0.044854 | | 3 2 | 2 1 | 4 | | -0.032260 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.015641 Printed all double excitations greater than 0.199387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7901 % Double Excitation Contribution : 3.2099 % ||T1||/||T2|| : 5.4912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695592 | | 3 2 | 1 1 | 3 | | 0.695592 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039334 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039334 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039334 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7969 % Double Excitation Contribution : 3.2031 % ||T1||/||T2|| : 5.4972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695335 | | 3 2 | 1 1 | 3 | | 0.695335 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037675 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037675 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.049843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.6247784383 17.0010861306 2 0.8069940574 21.9594253512 3 0.8451201631 22.9968894618 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.596603097963964 @@ 4 2 -459.414387478856213 @@ 4 3 -459.376261373156694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5633 % Double Excitation Contribution (+/-): 0.2897 % / 98.1469 % ||T1||/||T2|| : 0.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.070916 | | 2 3 | 2 1 | 7 | | -0.052719 | | 3 2 | 1 1 | 3 | | 0.070916 | | 3 2 | 2 1 | 4 | | 0.052719 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.941536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.025007 Printed all double excitations greater than 0.198430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2859 % Double Excitation Contribution (+/-): 0.1000 % / 0.6141 % ||T1||/||T2|| : 11.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703310 | | 3 2 | 1 1 | 3 | | 0.703310 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018873 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.1305 % / 0.8292 % ||T1||/||T2|| : 10.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703425 | | 3 2 | 1 1 | 3 | | -0.703425 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.020346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2213815362611626 Iter. 1: Coupled cluster CC3 energy : -460.2240165106320546 Iter. 2: Coupled cluster CC3 energy : -460.2242698205927809 Iter. 3: Coupled cluster CC3 energy : -460.2243986647346787 Iter. 4: Coupled cluster CC3 energy : -460.2244061522659422 Iter. 5: Coupled cluster CC3 energy : -460.2244040262604585 Iter. 6: Coupled cluster CC3 energy : -460.2244032016254209 Iter. 7: Coupled cluster CC3 energy : -460.2244030080001380 Iter. 8: Coupled cluster CC3 energy : -460.2244030192481432 Iter. 9: Coupled cluster CC3 energy : -460.2244030238086339 CC3 energy converged to within 0.10D-07 is -460.224403023809 Final 2-norm of the CC vector function: 1.75170171D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2213815363 Total CC3 energy: -460.2244030238 +--------------------------------------------+ ! 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: 551 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= 0.737113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3909010544 10.6369587785 2 0.5879523854 15.9989982570 3 0.6877212763 18.7138478793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.833501969441159 @@ 1 2 -459.636450638383337 @@ 1 3 -459.536681747487251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8030 % Double Excitation Contribution : 5.1970 % ||T1||/||T2|| : 4.2710 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 | 9 | | 0.960659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.055512 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.141204 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6979 % Double Excitation Contribution : 64.3021 % ||T1||/||T2|| : 0.7451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.560018 | | 1 1 | 1 2 | 9 | | 0.123781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.336654 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.430916 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.430916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.119496 Printed all double excitations greater than 0.160377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3805 % Double Excitation Contribution : 65.6195 % ||T1||/||T2|| : 0.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.519682 | | 1 1 | 1 2 | 9 | | 0.186827 | | 1 1 | 6 2 | 14 | | 0.118928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.435215 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.218724 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.390587 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.390587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.117270 Printed all double excitations greater than 0.162012 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= 0.687721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391025 10.640338 2 0.589249 16.034268 3 0.688750 18.741852 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= 0.688750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391023 10.640278 2 0.589227 16.033694 3 0.688733 18.741367 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.535670450570080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8179 % Double Excitation Contribution : 5.1821 % ||T1||/||T2|| : 4.2775 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 | 9 | | 0.960735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.055337 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.140853 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2690 % Double Excitation Contribution : 63.7310 % ||T1||/||T2|| : 0.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.564694 | | 1 1 | 1 2 | 9 | | 0.124097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.336832 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.427112 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.427112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9014 Printed all single excitations greater than 0.120447 Printed all double excitations greater than 0.159663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0927 % Double Excitation Contribution : 65.9073 % ||T1||/||T2|| : 0.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.517464 | | 1 1 | 1 2 | 9 | | 0.185626 | | 1 1 | 6 2 | 14 | | 0.118623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.432911 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.217943 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.393593 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.393593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.116778 Printed all double excitations greater than 0.162367 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= 0.589227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391254 10.646560 2 0.591619 16.098782 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= 0.591619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391249 10.646434 2 0.591581 16.097744 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.632821795713596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8442 % Double Excitation Contribution : 5.1558 % ||T1||/||T2|| : 4.2890 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 | 9 | | 0.960859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.054962 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.140287 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3571 % Double Excitation Contribution : 62.6429 % ||T1||/||T2|| : 0.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.573521 | | 1 1 | 1 2 | 9 | | 0.124684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.337187 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.419831 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.419831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9004 Printed all single excitations greater than 0.122241 Printed all double excitations greater than 0.158295 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391676 10.658043 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391675 10.658024 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.832727835019682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8963 % Double Excitation Contribution : 5.1037 % ||T1||/||T2|| : 4.3120 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 | 9 | | 0.961110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.054413 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.138997 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045183 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.703093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294560526 6.2438168069 2 0.6313854154 17.1808711234 3 0.7017345865 19.0951694479 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.994946971197464 @@ 1 2 -459.593017608396053 @@ 1 3 -459.522668437265224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1036 % / 0.4619 % ||T1||/||T2|| : 13.2605 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 | 9 | | 0.974439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022201 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022481 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016056 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019575 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5984 % Double Excitation Contribution (+/-): 0.1225 % / 4.2792 % ||T1||/||T2|| : 4.6603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.917688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.092157 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046400 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042322 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042322 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048416 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055893 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055893 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048416 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055893 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9563 % Double Excitation Contribution (+/-): 0.1449 % / 0.8988 % ||T1||/||T2|| : 9.7371 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 | 10 | | 0.971149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026834 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.049948 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020433 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= 0.701735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229456 6.243826 2 0.631385 17.180854 3 0.701735 19.095184 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.522667890871503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1036 % / 0.4619 % ||T1||/||T2|| : 13.2605 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 | 9 | | 0.974438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022201 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022481 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016056 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019575 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5983 % Double Excitation Contribution (+/-): 0.1225 % / 4.2792 % ||T1||/||T2|| : 4.6603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.917689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.092157 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046400 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042322 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042322 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048416 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055894 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055894 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048416 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055894 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9563 % Double Excitation Contribution (+/-): 0.1449 % / 0.8988 % ||T1||/||T2|| : 9.7371 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 | 10 | | 0.971150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026834 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.049947 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020432 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= 0.631385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229494 6.244849 2 0.631575 17.186032 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= 0.631575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229494 6.244848 2 0.631575 17.186034 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.592827874959596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4355 % Double Excitation Contribution (+/-): 0.1034 % / 0.4610 % ||T1||/||T2|| : 13.2726 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 | 9 | | 0.974438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022138 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022449 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016046 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019560 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6240 % Double Excitation Contribution (+/-): 0.1219 % / 4.2541 % ||T1||/||T2|| : 4.6746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.917789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.091663 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046252 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042220 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042220 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048355 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055748 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055748 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048355 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055748 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041838 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229690 6.250193 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229690 6.250192 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.994712685210061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4407 % Double Excitation Contribution (+/-): 0.1028 % / 0.4564 % ||T1||/||T2|| : 13.3345 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 | 9 | | 0.974425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021824 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022293 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015992 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019489 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.680289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908769338 5.1940255817 2 0.6135688778 16.6960584726 3 0.6523477406 17.7512850080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.033526090035082 @@ 2 2 -459.610834146027230 @@ 2 3 -459.572055283208215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0071 % Double Excitation Contribution : 9.9929 % ||T1||/||T2|| : 3.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.939769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.250040 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.070005 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189744 Printed all double excitations greater than 0.063223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1726 % Double Excitation Contribution : 83.8274 % ||T1||/||T2|| : 0.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.259405 | | 1 2 | 2 1 | 8 | | 0.284759 | | 1 2 | 6 1 | 12 | | 0.094462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.856634 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.207685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080430 Printed all double excitations greater than 0.183115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7836 % Double Excitation Contribution : 20.2164 % ||T1||/||T2|| : 1.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.886403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.361803 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.146852 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.104390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178643 Printed all double excitations greater than 0.089925 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= 0.652348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190946 5.195913 2 0.614128 16.711263 3 0.652484 17.755006 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= 0.652484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190946 5.195904 2 0.614125 16.711190 3 0.652484 17.754992 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.571919042738159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.939909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.249595 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069973 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4301 % Double Excitation Contribution : 83.5699 % ||T1||/||T2|| : 0.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.259242 | | 1 2 | 2 1 | 8 | | 0.289408 | | 1 2 | 6 1 | 12 | | 0.094283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.854856 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.208456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.081068 Printed all double excitations greater than 0.182833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4385 % Double Excitation Contribution : 20.5615 % ||T1||/||T2|| : 1.9656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.884437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.367328 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.144866 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.104402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178257 Printed all double excitations greater than 0.090690 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= 0.614125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191040 5.198452 2 0.614868 16.731399 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= 0.614868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191038 5.198407 2 0.614854 16.731015 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.609549504880079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0656 % Double Excitation Contribution : 9.9344 % ||T1||/||T2|| : 3.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.940092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.249015 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069924 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7899 % Double Excitation Contribution : 83.2101 % ||T1||/||T2|| : 0.4492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.259029 | | 1 2 | 2 1 | 8 | | 0.295757 | | 1 2 | 6 1 | 12 | | 0.094043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.852380 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.209505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.081951 Printed all double excitations greater than 0.182439 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191944 5.223069 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191943 5.223025 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.032460383226748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3673 % Double Excitation Contribution : 9.6327 % ||T1||/||T2|| : 3.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.941753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.243698 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069428 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.067748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062073 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.646037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1739429582 4.7332286649 2 0.5645084433 15.3610561402 3 0.6381628441 17.3652943380 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.050460065658115 @@ 2 2 -459.659894580517459 @@ 2 3 -459.586240179756487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8949 % Double Excitation Contribution (+/-): 0.1351 % / 1.9700 % ||T1||/||T2|| : 6.8194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.108193 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6061 % Double Excitation Contribution (+/-): 1.7537 % / 75.6402 % ||T1||/||T2|| : 0.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.365686 | | 1 2 | 2 1 | 8 | | 0.192099 | | 1 2 | 3 1 | 9 | | -0.112719 | | 1 2 | 6 1 | 12 | | 0.197412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.826996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095092 Printed all double excitations greater than 0.175948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.3772 % / 2.8737 % ||T1||/||T2|| : 5.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094447 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.048929 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.098306 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.045461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036061 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= 0.638163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173952 4.733479 2 0.564687 15.365907 3 0.638177 17.365676 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.586226158086674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8962 % Double Excitation Contribution (+/-): 0.1350 % / 1.9687 % ||T1||/||T2|| : 6.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.108135 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6223 % Double Excitation Contribution (+/-): 1.7546 % / 75.6231 % ||T1||/||T2|| : 0.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.365591 | | 1 2 | 2 1 | 8 | | 0.192685 | | 1 2 | 3 1 | 9 | | -0.112719 | | 1 2 | 6 1 | 12 | | 0.197420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.826862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.095126 Printed all double excitations greater than 0.175929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7478 % Double Excitation Contribution (+/-): 0.3762 % / 2.8760 % ||T1||/||T2|| : 5.4542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.965562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094699 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.048844 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.098194 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036068 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= 0.564687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174085 4.737101 2 0.566291 15.409552 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= 0.566291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174084 4.737059 2 0.566259 15.408703 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.658143595526155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9100 % Double Excitation Contribution (+/-): 0.1347 % / 1.9553 % ||T1||/||T2|| : 6.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.107595 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7861 % Double Excitation Contribution (+/-): 1.7622 % / 75.4518 % ||T1||/||T2|| : 0.5432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.364817 | | 1 2 | 2 1 | 8 | | 0.198111 | | 1 2 | 3 1 | 9 | | -0.112639 | | 1 2 | 6 1 | 12 | | 0.197595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.095470 Printed all double excitations greater than 0.175743 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174700 4.753830 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174700 4.753825 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.049703173414798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9691 % Double Excitation Contribution (+/-): 0.1331 % / 1.8978 % ||T1||/||T2|| : 6.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.105276 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.033836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.680289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908769338 5.1940255817 2 0.6135688778 16.6960584726 3 0.6523477406 17.7512850080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.033526090035082 @@ 3 2 -459.610834146027230 @@ 3 3 -459.572055283208215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0071 % Double Excitation Contribution : 9.9929 % ||T1||/||T2|| : 3.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.939769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.070005 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.250040 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189744 Printed all double excitations greater than 0.063223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1726 % Double Excitation Contribution : 83.8274 % ||T1||/||T2|| : 0.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.259405 | | 1 3 | 2 1 | 9 | | 0.284759 | | 1 3 | 6 1 | 13 | | 0.094462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.207685 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.856634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.080430 Printed all double excitations greater than 0.183115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7836 % Double Excitation Contribution : 20.2164 % ||T1||/||T2|| : 1.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.886403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.146852 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.104390 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.361803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178643 Printed all double excitations greater than 0.089925 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= 0.652348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190946 5.195913 2 0.614128 16.711263 3 0.652484 17.755006 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= 0.652484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190946 5.195904 2 0.614125 16.711190 3 0.652484 17.754992 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.571919042738159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0323 % Double Excitation Contribution : 9.9677 % ||T1||/||T2|| : 3.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.939909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069973 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.249595 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4301 % Double Excitation Contribution : 83.5699 % ||T1||/||T2|| : 0.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.259242 | | 1 3 | 2 1 | 9 | | 0.289408 | | 1 3 | 6 1 | 13 | | 0.094283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.208456 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.854856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.081068 Printed all double excitations greater than 0.182833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4385 % Double Excitation Contribution : 20.5615 % ||T1||/||T2|| : 1.9656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.884437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.144866 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.104402 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.367328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.178257 Printed all double excitations greater than 0.090690 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= 0.614125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191040 5.198452 2 0.614868 16.731399 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= 0.614868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191038 5.198407 2 0.614854 16.731015 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.609549504880079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0656 % Double Excitation Contribution : 9.9344 % ||T1||/||T2|| : 3.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.940092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069924 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.249015 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7899 % Double Excitation Contribution : 83.2101 % ||T1||/||T2|| : 0.4492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.259029 | | 1 3 | 2 1 | 9 | | 0.295757 | | 1 3 | 6 1 | 13 | | 0.094043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.209505 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.852380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.081951 Printed all double excitations greater than 0.182439 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191944 5.223069 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191943 5.223025 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.032460383226748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3673 % Double Excitation Contribution : 9.6327 % ||T1||/||T2|| : 3.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.941753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069428 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.243698 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.067748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062073 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.646037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1739429582 4.7332286649 2 0.5645084433 15.3610561402 3 0.6381628441 17.3652943380 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.050460065658172 @@ 3 2 -459.659894580517459 @@ 3 3 -459.586240179756487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8949 % Double Excitation Contribution (+/-): 0.1351 % / 1.9700 % ||T1||/||T2|| : 6.8194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977148 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.108193 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6061 % Double Excitation Contribution (+/-): 1.7537 % / 75.6402 % ||T1||/||T2|| : 0.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.365686 | | 1 3 | 2 1 | 9 | | 0.192099 | | 1 3 | 3 1 | 10 | | -0.112719 | | 1 3 | 6 1 | 13 | | 0.197412 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.826996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095092 Printed all double excitations greater than 0.175948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.3772 % / 2.8737 % ||T1||/||T2|| : 5.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.048929 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.098306 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.045461 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036061 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= 0.638163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173952 4.733479 2 0.564687 15.365907 3 0.638177 17.365676 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.586226158086674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8962 % Double Excitation Contribution (+/-): 0.1350 % / 1.9687 % ||T1||/||T2|| : 6.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977156 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.108135 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6223 % Double Excitation Contribution (+/-): 1.7546 % / 75.6231 % ||T1||/||T2|| : 0.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.365591 | | 1 3 | 2 1 | 9 | | 0.192685 | | 1 3 | 3 1 | 10 | | -0.112719 | | 1 3 | 6 1 | 13 | | 0.197420 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.826862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.095126 Printed all double excitations greater than 0.175929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7478 % Double Excitation Contribution (+/-): 0.3762 % / 2.8760 % ||T1||/||T2|| : 5.4542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.965562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.048844 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.098194 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.045459 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036068 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= 0.564687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174085 4.737101 2 0.566291 15.409552 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= 0.566291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174084 4.737059 2 0.566259 15.408703 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.658143595526155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9100 % Double Excitation Contribution (+/-): 0.1347 % / 1.9553 % ||T1||/||T2|| : 6.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977243 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.107595 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7861 % Double Excitation Contribution (+/-): 1.7622 % / 75.4518 % ||T1||/||T2|| : 0.5432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.364817 | | 1 3 | 2 1 | 9 | | 0.198111 | | 1 3 | 3 1 | 10 | | -0.112639 | | 1 3 | 6 1 | 13 | | 0.197595 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.095470 Printed all double excitations greater than 0.175743 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174700 4.753830 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174700 4.753825 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.049703173414798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9691 % Double Excitation Contribution (+/-): 0.1331 % / 1.8978 % ||T1||/||T2|| : 6.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977609 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.105276 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.033836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.845836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5807000831 15.8016530715 2 0.8398817875 22.8543460099 3 0.8431515611 22.9433210763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.643702940725916 @@ 4 2 -459.384521236334933 @@ 4 3 -459.381251462709542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2114 % Double Excitation Contribution : 99.7886 % ||T1||/||T2|| : 0.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021972 | | 2 3 | 2 1 | 7 | | -0.023894 | | 3 2 | 1 1 | 3 | | -0.021972 | | 3 2 | 2 1 | 4 | | -0.023894 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.009196 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5424 % Double Excitation Contribution : 3.4576 % ||T1||/||T2|| : 5.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694722 | | 3 2 | 1 1 | 3 | | 0.694722 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6333 % Double Excitation Contribution : 3.3667 % ||T1||/||T2|| : 5.3575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694850 | | 3 2 | 1 1 | 3 | | 0.694850 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038315 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036697 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= 0.843152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580844 15.805577 2 0.839884 22.854409 3 0.843154 22.943400 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.381248549730344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2117 % Double Excitation Contribution : 99.7883 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021997 | | 2 3 | 2 1 | 7 | | -0.023899 | | 3 2 | 1 1 | 3 | | -0.021997 | | 3 2 | 2 1 | 4 | | -0.023899 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.009202 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5424 % Double Excitation Contribution : 3.4576 % ||T1||/||T2|| : 5.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694722 | | 3 2 | 1 1 | 3 | | 0.694722 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6333 % Double Excitation Contribution : 3.3667 % ||T1||/||T2|| : 5.3575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694850 | | 3 2 | 1 1 | 3 | | 0.694850 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038315 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036697 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= 0.839884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581019 15.810331 2 0.839887 22.854485 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.384516125716686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2119 % Double Excitation Contribution : 99.7881 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.022010 | | 2 3 | 2 1 | 7 | | -0.023908 | | 3 2 | 1 1 | 3 | | -0.022010 | | 3 2 | 2 1 | 4 | | -0.023908 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.009206 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5424 % Double Excitation Contribution : 3.4576 % ||T1||/||T2|| : 5.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694722 | | 3 2 | 1 1 | 3 | | 0.694722 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037190 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593039 16.137420 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592550 16.124103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592570 16.124649 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.631833050393880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2375 % Double Excitation Contribution : 99.7625 % ||T1||/||T2|| : 0.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.024032 | | 2 3 | 2 1 | 7 | | -0.024626 | | 3 2 | 1 1 | 3 | | -0.024032 | | 3 2 | 2 1 | 4 | | -0.024626 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.961707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.009747 Printed all double excitations greater than 0.199762 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.845120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5241733022 14.2634811192 2 0.8044256589 21.8895356736 3 0.8425495124 22.9269384978 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.700229721593473 @@ 4 2 -459.419977364874626 @@ 4 3 -459.381853511409702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5502 % Double Excitation Contribution (+/-): 0.2129 % / 99.2369 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035420 | | 2 3 | 2 1 | 7 | | -0.038622 | | 3 2 | 1 1 | 3 | | 0.035420 | | 3 2 | 2 1 | 4 | | 0.038622 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.014835 Printed all double excitations greater than 0.199449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.1043 % / 0.6847 % ||T1||/||T2|| : 11.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703082 | | 3 2 | 1 1 | 3 | | 0.703082 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.1853 % / 0.8969 % ||T1||/||T2|| : 9.5606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703085 | | 3 2 | 1 1 | 3 | | -0.703085 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.021332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020806 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= 0.842550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524316 14.267368 2 0.804427 21.889582 3 0.842551 22.926989 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 -459.381851656706658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5509 % Double Excitation Contribution (+/-): 0.2130 % / 99.2361 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035457 | | 2 3 | 2 1 | 7 | | -0.038635 | | 3 2 | 1 1 | 3 | | 0.035457 | | 3 2 | 2 1 | 4 | | 0.038635 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.014845 Printed all double excitations greater than 0.199448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.1043 % / 0.6847 % ||T1||/||T2|| : 11.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703082 | | 3 2 | 1 1 | 3 | | 0.703082 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.1853 % / 0.8969 % ||T1||/||T2|| : 9.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703085 | | 3 2 | 1 1 | 3 | | -0.703085 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.021332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020806 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= 0.804427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526385 14.323656 2 0.804453 21.890269 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.419950418120436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5616 % Double Excitation Contribution (+/-): 0.2145 % / 99.2238 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035973 | | 2 3 | 2 1 | 7 | | -0.038848 | | 3 2 | 1 1 | 3 | | 0.035973 | | 3 2 | 2 1 | 4 | | 0.038848 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.014989 Printed all double excitations greater than 0.199438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.1043 % / 0.6847 % ||T1||/||T2|| : 11.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703082 | | 3 2 | 1 1 | 3 | | 0.703082 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539110 14.669920 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538604 14.656164 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538624 14.656710 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.685778820432859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6340 % Double Excitation Contribution (+/-): 0.2232 % / 99.1428 % ||T1||/||T2|| : 0.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.039496 | | 2 3 | 2 1 | 7 | | -0.040062 | | 3 2 | 1 1 | 3 | | 0.039496 | | 3 2 | 2 1 | 4 | | 0.040062 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.958866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.015925 Printed all double excitations greater than 0.199365 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0517038819 Total MP2 energy: -460.2030322859 Total CC2 energy: -460.2037700040 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3971181 | 10.80613 | 87157.344 | 97.68 | | ^1A1 | 2 | 0.7313976 | 19.90234 | 160523.217 | 90.29 | | ^1A1 | 3 | 0.8033025 | 21.85897 | 176304.516 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2277306 | 6.19686 | 49981.085 | 99.63 | | ^3A1 | 2 | 0.6686031 | 18.19362 | 146741.418 | 98.81 | | ^3A1 | 3 | 0.7041195 | 19.16007 | 154536.358 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2047965 | 5.57280 | 44947.646 | 96.32 | | ^1B1 | 2 | 0.6592240 | 17.93840 | 144682.935 | 94.98 | | ^1B1 | 3 | 0.8211177 | 22.34375 | 180214.507 | 97.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1819611 | 4.95141 | 39935.834 | 99.11 | | ^3B1 | 2 | 0.6452053 | 17.55693 | 141606.197 | 98.43 | | ^3B1 | 3 | 0.7862907 | 21.39606 | 172570.869 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2047965 | 5.57280 | 44947.646 | 96.32 | | ^1B2 | 2 | 0.6592240 | 17.93840 | 144682.935 | 94.98 | | ^1B2 | 3 | 0.8211177 | 22.34375 | 180214.507 | 97.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1819611 | 4.95141 | 39935.834 | 99.11 | | ^3B2 | 2 | 0.6452053 | 17.55693 | 141606.197 | 98.43 | | ^3B2 | 3 | 0.7862907 | 21.39606 | 172570.869 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8503079 | 23.13805 | 186621.004 | 98.49 | | ^1A2 | 2 | 0.8513761 | 23.16712 | 186855.457 | 98.39 | | ^1A2 | 3 | 0.9553473 | 25.99632 | 209674.502 | 98.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8120814 | 22.09786 | 178231.265 | 99.62 | | ^3A2 | 2 | 0.8533830 | 23.22173 | 187295.918 | 99.53 | | ^3A2 | 3 | 0.9159579 | 24.92448 | 201029.520 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8066519192 2 ^1A1 -459.4723724043 3 ^1A1 -459.4004675135 1 ^3A1 -459.9760394240 2 ^3A1 -459.5351669002 3 ^3A1 -459.4996505427 1 ^1B1 -459.9989734601 2 ^1B1 -459.5445460388 3 ^1B1 -459.3826522839 1 ^3B1 -460.0218089522 2 ^3B1 -459.5585646905 3 ^3B1 -459.4174792606 1 ^1B2 -459.9989734601 2 ^1B2 -459.5445460388 3 ^1B2 -459.3826522839 1 ^3B2 -460.0218089522 2 ^3B2 -459.5585646905 3 ^3B2 -459.4174792606 1 ^1A2 -459.3534621347 2 ^1A2 -459.3523938925 3 ^1A2 -459.2484226690 1 ^3A2 -459.3916885998 2 ^3A2 -459.3503870023 3 ^3A2 -459.2878121070 Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2037700040 Total CCSD energy: -460.2213815363 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3950314 | 10.74935 | 86699.361 | 95.50 | | ^1A1 | 2 | 0.6318650 | 17.19392 | 138678.348 | 59.87 | | ^1A1 | 3 | 0.7371125 | 20.05785 | 161777.500 | 19.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2293073 | 6.23977 | 50327.133 | 99.47 | | ^3A1 | 2 | 0.6359965 | 17.30635 | 139585.103 | 96.35 | | ^3A1 | 3 | 0.7030931 | 19.13214 | 154311.101 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1962407 | 5.33998 | 43069.854 | 91.87 | | ^1B1 | 2 | 0.6451265 | 17.55479 | 141588.903 | 69.97 | | ^1B1 | 3 | 0.6802892 | 18.51161 | 149306.225 | 21.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1776848 | 4.83505 | 38997.313 | 98.28 | | ^3B1 | 2 | 0.6150184 | 16.73550 | 134980.939 | 43.51 | | ^3B1 | 3 | 0.6460370 | 17.57956 | 141788.735 | 91.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1962407 | 5.33998 | 43069.854 | 91.87 | | ^1B2 | 2 | 0.6451265 | 17.55479 | 141588.903 | 69.97 | | ^1B2 | 3 | 0.6802892 | 18.51161 | 149306.225 | 21.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1776848 | 4.83505 | 38997.313 | 98.28 | | ^3B2 | 2 | 0.6150184 | 16.73550 | 134980.939 | 43.51 | | ^3B2 | 3 | 0.6460370 | 17.57956 | 141788.735 | 91.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6801946 | 18.50904 | 149285.456 | 0.61 | | ^1A2 | 2 | 0.8423047 | 22.92028 | 184864.521 | 96.79 | | ^1A2 | 3 | 0.8458357 | 23.01636 | 185639.472 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6247784 | 17.00109 | 137123.016 | 1.56 | | ^3A2 | 2 | 0.8069941 | 21.95943 | 177114.722 | 99.29 | | ^3A2 | 3 | 0.8451202 | 22.99689 | 185482.435 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8263501795 2 ^1A1 -459.5895164866 3 ^1A1 -459.4842690043 1 ^3A1 -459.9920742459 2 ^3A1 -459.5853850065 3 ^3A1 -459.5182884226 1 ^1B1 -460.0251408407 2 ^1B1 -459.5762550193 3 ^1B1 -459.5410923114 1 ^3B1 -460.0436967021 2 ^3B1 -459.6063631183 3 ^3B1 -459.5753445172 1 ^1B2 -460.0251408407 2 ^1B2 -459.5762550193 3 ^1B2 -459.5410923114 1 ^3B2 -460.0436967021 2 ^3B2 -459.6063631183 3 ^3B2 -459.5753445172 1 ^1A2 -459.5411869431 2 ^1A2 -459.3790767949 3 ^1A2 -459.3755458566 1 ^3A2 -459.5966030980 2 ^3A2 -459.4143874789 3 ^3A2 -459.3762613732 Total SCF energy: -460.0517038819 Total RSTAR energy: -460.2213815363 Total CC3 energy: -460.2244030238 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3916752 | 10.65802 | 85962.767 | 94.90 | | ^1A1 | 2 | 0.5915812 | 16.09774 | 129837.071 | 37.36 | | ^1A1 | 3 | 0.6887326 | 18.74137 | 151159.326 | 34.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2296903 | 6.25019 | 50411.202 | 99.44 | | ^3A1 | 2 | 0.6315751 | 17.18603 | 138614.722 | 95.62 | | ^3A1 | 3 | 0.7017351 | 19.09518 | 154013.058 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1919426 | 5.22302 | 42126.540 | 90.37 | | ^1B1 | 2 | 0.6148535 | 16.73102 | 134944.748 | 16.79 | | ^1B1 | 3 | 0.6524840 | 17.75499 | 143203.680 | 79.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1746999 | 4.75382 | 38342.185 | 97.97 | | ^3B1 | 2 | 0.5662594 | 15.40870 | 124279.578 | 22.79 | | ^3B1 | 3 | 0.6381769 | 17.36568 | 140063.631 | 96.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1919426 | 5.22302 | 42126.540 | 90.37 | | ^1B2 | 2 | 0.6148535 | 16.73102 | 134944.748 | 16.79 | | ^1B2 | 3 | 0.6524840 | 17.75499 | 143203.680 | 79.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1746999 | 4.75382 | 38342.185 | 97.97 | | ^3B2 | 2 | 0.5662594 | 15.40870 | 124279.578 | 22.79 | | ^3B2 | 3 | 0.6381769 | 17.36568 | 140063.631 | 96.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5925700 | 16.12465 | 130054.075 | 0.24 | | ^1A2 | 2 | 0.8398869 | 22.85449 | 184333.866 | 96.54 | | ^1A2 | 3 | 0.8431545 | 22.94340 | 185051.016 | 96.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5386242 | 14.65671 | 118214.347 | 0.63 | | ^3A2 | 2 | 0.8044526 | 21.89027 | 176556.937 | 99.21 | | ^3A2 | 3 | 0.8425514 | 22.92699 | 184918.649 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8327278350 2 ^1A1 -459.6328217957 3 ^1A1 -459.5356704506 1 ^3A1 -459.9947126852 2 ^3A1 -459.5928278750 3 ^3A1 -459.5226678909 1 ^1B1 -460.0324603832 2 ^1B1 -459.6095495049 3 ^1B1 -459.5719190427 1 ^3B1 -460.0497031734 2 ^3B1 -459.6581435955 3 ^3B1 -459.5862261581 1 ^1B2 -460.0324603832 2 ^1B2 -459.6095495049 3 ^1B2 -459.5719190427 1 ^3B2 -460.0497031734 2 ^3B2 -459.6581435955 3 ^3B2 -459.5862261581 1 ^1A2 -459.6318330504 2 ^1A2 -459.3845161257 3 ^1A2 -459.3812485497 1 ^3A2 -459.6857788204 2 ^3A2 -459.4199504181 3 ^3A2 -459.3818516567 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 167.959 69.950 Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 48 seconds Total wall time used in DALTON: 1 minute 10 seconds Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster