************************************************************************ *************** 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 08:08:33 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 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 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 -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 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 -1.09067384 -2.77221621 -9.24711792 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: 0.07 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 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 08:08:33 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 -459.975213627 1.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002981 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.072220017 2.54D-01 -9.70D-02 5 2 2 0 Virial theorem: -V/T = 1.999168 @ MULPOP H 0.07; Cl -0.07; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.078687768 6.99D-02 -6.47D-03 5 2 2 0 Virial theorem: -V/T = 1.999834 @ MULPOP H 0.09; Cl -0.09; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.079280647 1.56D-02 -5.93D-04 5 2 2 0 Virial theorem: -V/T = 1.999653 @ MULPOP H 0.11; Cl -0.11; ----------------------------------------------------------------------------- @ 5 -460.079322923 2.21D-03 -4.23D-05 5 2 2 0 Virial theorem: -V/T = 1.999666 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 6 -460.079323605 5.20D-04 -6.82D-07 5 2 2 0 Virial theorem: -V/T = 1.999667 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 7 -460.079323633 9.84D-05 -2.79D-08 5 2 2 0 Virial theorem: -V/T = 1.999669 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 8 -460.079323634 1.33D-05 -1.40D-09 5 2 2 0 Virial theorem: -V/T = 1.999669 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 9 -460.079323634 8.54D-07 -2.26D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.079323634350 8.54D-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 -104.84080320 -10.56716567 -8.03658878 -1.13792192 -0.64323312 0.17371749 0.48624521 0.72539436 0.94231780 0.97871474 1.42307440 2.63592601 3.25854632 2 B1 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467 3 B2 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467 4 A2 0.97871474 E(LUMO) : 0.17371749 au (symmetry 1) - E(HOMO) : -0.47454852 au (symmetry 2) ------------------------------------------ gap : 0.64826601 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: -460.079323634350 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.806596361623 @ Final gradient norm: 0.000000854194 Date and time (Linux) : Thu Jan 16 08:08:33 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 -0.0007 0.0019 -0.3866 0.6445 -0.2283 -1.6074 2 H :s 0.0001 0.0015 -0.0016 0.1777 -0.2378 -1.6796 1.4056 3 H :pz -0.0000 -0.0004 0.0005 -0.0376 0.0306 -0.0068 0.0873 4 Cl :s -1.0000 0.0000 -0.0000 0.0003 0.0027 -0.0210 -0.0176 5 Cl :s -0.0001 1.0017 -0.0054 0.0069 0.0106 -0.1221 -0.1067 6 Cl :s -0.0008 0.0100 0.0031 -0.9027 -0.3126 0.0936 -0.1218 7 Cl :s -0.0003 -0.0001 -0.0008 0.0532 -0.1718 1.2054 0.3038 8 Cl :pz 0.0000 -0.0061 -1.0000 -0.0122 0.0143 0.0060 0.0402 9 Cl :pz -0.0001 -0.0020 -0.0001 0.1194 -0.7657 -0.3639 0.0811 10 Cl :pz 0.0001 0.0018 0.0011 -0.0507 0.1094 -0.7227 -0.6691 11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896 12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896 13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0097 0.0375 -0.0399 -0.2599 Orbital 8 9 10 11 12 13 1 H :s 0.0669 0.3689 0.0000 1.7219 2.4858 0.7977 2 H :s -0.1438 -1.8844 -0.0000 -0.8467 -0.6629 -0.9459 3 H :pz -0.1562 -0.2315 0.0000 -0.3296 1.7290 0.3516 4 Cl :s 0.1070 -0.1844 -0.0000 0.0647 -0.0083 -0.0191 5 Cl :s 0.6821 -1.2075 -0.0000 0.4139 -0.1115 0.5097 6 Cl :s 1.6185 -2.7957 -0.0000 0.8073 -0.5908 3.4548 7 Cl :s -2.3292 4.8380 0.0000 -1.5431 -0.8377 0.7319 8 Cl :pz 0.1245 0.1106 0.0000 -0.0625 0.3163 0.0960 9 Cl :pz 1.3162 1.0646 0.0000 -0.2842 1.9683 0.6117 10 Cl :pz -1.5378 -1.8913 -0.0000 0.8562 -0.4644 -0.5529 11 Cl :dxx 0.1085 -0.1971 -0.5000 0.3488 0.2973 -1.0482 12 Cl :dyy 0.1085 -0.1971 0.5000 0.3488 0.2973 -1.0482 13 Cl :dzz 0.2613 -0.1407 -0.0000 -0.4491 -0.6615 -1.2350 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0269 -0.0614 -0.3134 1.0857 2 Cl :px -1.0000 0.0013 -0.1903 0.0211 -0.0120 3 Cl :px 0.0023 -0.9685 -1.7954 0.2413 -0.1695 4 Cl :px -0.0005 -0.0272 2.0680 -0.1425 -0.1509 5 Cl :dxz 0.0003 0.0178 0.0636 0.8374 0.6896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0269 -0.0614 -0.3134 1.0857 2 Cl :py -1.0000 0.0013 -0.1903 0.0211 -0.0120 3 Cl :py 0.0023 -0.9685 -1.7954 0.2413 -0.1695 4 Cl :py -0.0005 -0.0272 2.0680 -0.1425 -0.1509 5 Cl :dyz 0.0003 0.0178 0.0636 0.8374 0.6896 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 08:08:33 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 -104.8408 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5672 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0366 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0319 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0319 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 : -460.2258416104014032 Iter. 1: Coupled cluster CC2 energy : -460.2258377622987950 Iter. 2: Coupled cluster CC2 energy : -460.2261707673480373 Iter. 3: Coupled cluster CC2 energy : -460.2261895787751200 Iter. 4: Coupled cluster CC2 energy : -460.2261884342801181 Iter. 5: Coupled cluster CC2 energy : -460.2261882513587921 Iter. 6: Coupled cluster CC2 energy : -460.2261882696035968 Iter. 7: Coupled cluster CC2 energy : -460.2261882691263395 CC2 energy converged to within 0.10D-07 is -460.226188269126 Final 2-norm of the CC vector function: 5.20724572D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total MP2 energy: -460.2258416104 Total CC2 energy: -460.2261882691 +--------------------------------------------+ ! 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. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5294016537 14.4057517997 2 0.8062456508 21.9390601702 3 0.8576018151 23.3365324894 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.696786615446001 @@ 1 2 -459.419942618375330 @@ 1 3 -459.368586454041122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5258 % Double Excitation Contribution : 2.4742 % ||T1||/||T2|| : 6.2783 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 | | 0.978526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.046510 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.050165 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.053899 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040245 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.037385 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040245 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.037386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7838 % Double Excitation Contribution : 2.2162 % ||T1||/||T2|| : 6.6425 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 | | 0.921300 | | 2 2 | 2 1 | 18 | | 0.236668 | | 3 3 | 2 1 | 21 | | 0.236601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.044075 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040895 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6935 % Double Excitation Contribution : 1.3065 % ||T1||/||T2|| : 8.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.702424 | | 3 3 | 1 1 | 20 | | 0.702424 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.028629 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.028630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 -------------------------- 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. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4498460723 12.2409343095 2 0.6989844301 19.0203338842 3 0.7558214904 20.5669489687 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.776342196798339 @@ 1 2 -459.527203839028061 @@ 1 3 -459.470366778751497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4451 % Double Excitation Contribution (+/-): 0.1498 % / 0.4051 % ||T1||/||T2|| : 13.3870 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 | | 0.952928 | | 1 1 | 2 2 | 10 | | 0.241902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016275 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020990 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018370 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.015024 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018370 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.015024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4949 % Double Excitation Contribution (+/-): 0.1241 % / 0.3810 % ||T1||/||T2|| : 14.0346 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 | | -0.241405 | | 1 1 | 2 2 | 10 | | 0.943250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.015067 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.017481 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014563 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018118 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7532 % Double Excitation Contribution (+/-): 0.0719 % / 0.1749 % ||T1||/||T2|| : 20.1036 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 | | -0.298455 | | 1 1 | 3 2 | 11 | | -0.209364 | | 2 2 | 1 1 | 17 | | 0.646932 | | 3 3 | 1 1 | 20 | | 0.646939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.010071 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.010083 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010084 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (+) 369 | 0.010467 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010083 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.010084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199753 Printed all double excitations greater than 0.009936 ******************************************************************************* -------------------------- 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. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3459651863 9.4141916089 2 0.6154875612 16.7482685055 3 0.8291890348 22.5633814094 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.880223082780844 @@ 2 2 -459.610700707882586 @@ 2 3 -459.396999234299756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6490 % Double Excitation Contribution : 2.3510 % ||T1||/||T2|| : 6.4448 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 | | 0.976228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054010 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.038161 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.042420 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.037512 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.043064 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.032572 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7706 % Double Excitation Contribution : 2.2294 % ||T1||/||T2|| : 6.6224 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 | | 0.973617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.030574 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.047850 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.039968 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.033840 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.032105 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8940 % Double Excitation Contribution : 2.1060 % ||T1||/||T2|| : 6.8178 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 | | 0.983750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.037324 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029994 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.035996 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.033677 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.031613 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029024 ******************************************************************************* -------------------------- 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. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219958744 8.7619534520 2 0.5806770572 15.8010265050 3 0.8006583966 21.7870232520 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.904192394739653 @@ 2 2 -459.645511211938583 @@ 2 3 -459.425529872484162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1741 % / 0.4934 % ||T1||/||T2|| : 12.1984 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 | | 0.972393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024785 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.017882 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.018125 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017832 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.024092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3755 % Double Excitation Contribution (+/-): 0.1622 % / 0.4623 % ||T1||/||T2|| : 12.6150 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 | | 0.971871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.016939 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.020386 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.017127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4513 % Double Excitation Contribution (+/-): 0.1337 % / 0.4150 % ||T1||/||T2|| : 13.4625 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 | | 0.978659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.018134 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.015175 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.015175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014815 ******************************************************************************* -------------------------- 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. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3459651863 9.4141916089 2 0.6154875612 16.7482685055 3 0.8291890348 22.5633814094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.880223082780844 @@ 3 2 -459.610700707882586 @@ 3 3 -459.396999234299756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6490 % Double Excitation Contribution : 2.3510 % ||T1||/||T2|| : 6.4448 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 | | 0.976228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.042420 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.038161 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.032572 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054010 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.037512 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.043064 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7706 % Double Excitation Contribution : 2.2294 % ||T1||/||T2|| : 6.6224 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 | | 0.973617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.033840 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.039968 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.032105 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.030574 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.047850 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8940 % Double Excitation Contribution : 2.1060 % ||T1||/||T2|| : 6.8178 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 | | 0.983750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029994 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.031613 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.037324 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.035996 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.033677 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.031613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029024 ******************************************************************************* -------------------------- 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. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219958744 8.7619534520 2 0.5806770572 15.8010265050 3 0.8006583966 21.7870232520 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.904192394739653 @@ 3 2 -459.645511211938583 @@ 3 3 -459.425529872484162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1741 % / 0.4934 % ||T1||/||T2|| : 12.1984 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 | | 0.972393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.018125 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024785 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017832 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.024092 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3755 % Double Excitation Contribution (+/-): 0.1622 % / 0.4623 % ||T1||/||T2|| : 12.6150 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 | | 0.971871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.020386 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.017127 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.016939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4513 % Double Excitation Contribution (+/-): 0.1337 % / 0.4150 % ||T1||/||T2|| : 13.4625 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 | | 0.978659 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.015175 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.018134 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.015175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014815 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567779867 23.3141149778 2 0.8576020104 23.3365378056 3 0.9189213125 25.0051208941 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.369410282461274 @@ 4 2 -459.368586258676487 @@ 4 3 -459.307266956592684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5385 % Double Excitation Contribution : 1.4615 % ||T1||/||T2|| : 8.2112 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 | | 0.701799 | | 3 2 | 1 1 | 3 | | -0.701799 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028602 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.028602 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.028602 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5333 % Double Excitation Contribution : 1.4667 % ||T1||/||T2|| : 8.1962 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 | | 0.701854 | | 3 2 | 1 1 | 3 | | 0.701854 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.028603 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution : 1.4265 % ||T1||/||T2|| : 8.3128 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 | | -0.701761 | | 3 2 | 2 1 | 4 | | 0.701761 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.030314 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.030314 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.030314 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.030314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.521 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8184504636 22.2711700219 2 0.8596867261 23.3932658054 3 0.8810113278 23.9735377328 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.407737805522459 @@ 4 2 -459.366501542980245 @@ 4 3 -459.345176941374291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6247 % Double Excitation Contribution (+/-): 0.0915 % / 0.2839 % ||T1||/||T2|| : 16.2926 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 | | 0.704510 | | 3 2 | 1 1 | 3 | | 0.704510 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013396 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5672 % Double Excitation Contribution (+/-): 0.0870 % / 0.3458 % ||T1||/||T2|| : 15.1673 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 | | -0.705488 | | 3 2 | 1 1 | 3 | | 0.705488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009932 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010094 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004542 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005556 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004542 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.003155 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.004318 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.002715 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005556 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010094 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.004318 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.002715 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006362 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005935 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008428 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.002972 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008496 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.004557 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005879 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008496 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.004093 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003200 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.004093 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.005864 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005687 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.003159 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003159 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005879 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008496 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.004093 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003159 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006362 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005935 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008428 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005864 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.002972 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005687 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008496 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.004093 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.003159 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.004557 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003200 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004167 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.007323 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.009494 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007750 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.003598 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.005959 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003220 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004167 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005226 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005537 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006027 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.011011 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.007750 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003220 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004167 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004167 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004183 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007976 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004480 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004699 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004183 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003411 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003579 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005226 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005226 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.007109 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007976 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003579 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005537 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005537 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005226 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005537 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.011011 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006027 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.003308 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004480 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003790 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.003471 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.002945 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008515 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004261 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005879 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008515 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.004261 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003300 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004144 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004207 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004542 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008515 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003034 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010726 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005737 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002793 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.003476 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.002912 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.002945 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.002671 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005879 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008515 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.004261 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004261 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004858 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003300 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004144 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004207 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004542 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003261 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.004873 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.003661 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005909 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003034 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004858 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003261 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010726 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.003661 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005737 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.002793 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.003476 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.004873 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005909 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.002912 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.002945 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.002671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.002632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6754 % Double Excitation Contribution (+/-): 0.0739 % / 0.2507 % ||T1||/||T2|| : 17.5238 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 | | 0.702094 | | 3 2 | 2 1 | 4 | | 0.702094 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.014376 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.014376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011395 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 : -460.2261882691263395 Iter. 1: Coupled cluster CCSD energy : -460.2388990146000083 Iter. 2: Coupled cluster CCSD energy : -460.2415846923925642 Iter. 3: Coupled cluster CCSD energy : -460.2417199192234420 Iter. 4: Coupled cluster CCSD energy : -460.2417206888862324 Iter. 5: Coupled cluster CCSD energy : -460.2417168165808334 Iter. 6: Coupled cluster CCSD energy : -460.2417175859529266 Iter. 7: Coupled cluster CCSD energy : -460.2417175590395004 Iter. 8: Coupled cluster CCSD energy : -460.2417175453295499 Iter. 9: Coupled cluster CCSD energy : -460.2417175488218959 CCSD energy converged to within 0.10D-07 is -460.241717548822 Final 2-norm of the CC vector function: 1.90055544D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2261882691 Total CCSD energy: -460.2417175488 +--------------------------------------------+ ! 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 0.5244381200 14.2706871772 2 0.7972926775 21.6954373750 3 0.8352583057 22.7285346714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.717279428838708 @@ 1 2 -459.444424871329431 @@ 1 3 -459.406459243107349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1170 % Double Excitation Contribution : 3.8830 % ||T1||/||T2|| : 4.9753 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 | | 0.970823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.055338 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.065304 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068875 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045081 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196079 Printed all double excitations greater than 0.039410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8029 % Double Excitation Contribution : 5.1971 % ||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 | 2 2 | 10 | | 0.886694 | | 2 2 | 2 1 | 18 | | 0.234880 | | 3 3 | 2 1 | 21 | | 0.234880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.054534 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.062016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6044 % Double Excitation Contribution : 26.3956 % ||T1||/||T2|| : 1.6699 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 | | -0.760352 | | 1 1 | 2 2 | 10 | | 0.237641 | | 2 2 | 1 1 | 17 | | -0.198406 | | 3 3 | 1 1 | 20 | | -0.198406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.138360 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.181642 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.177691 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.181642 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.177691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.171586 Printed all double excitations greater than 0.102753 -------------------------- 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 0.4468991868 12.1607454752 2 0.6949916920 18.9116859526 3 0.7526436855 20.4804765006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.794818362019328 @@ 1 2 -459.546725856864441 @@ 1 3 -459.489073863276417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1939 % Double Excitation Contribution (+/-): 0.1543 % / 0.6518 % ||T1||/||T2|| : 11.0933 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 | | 0.951987 | | 1 1 | 2 2 | 10 | | 0.242496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019121 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026300 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021511 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2120 % Double Excitation Contribution (+/-): 0.1307 % / 0.6573 % ||T1||/||T2|| : 11.2205 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 | | -0.243002 | | 1 1 | 2 2 | 10 | | 0.942664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.021748 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022946 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018472 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022365 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4480 % Double Excitation Contribution (+/-): 0.1019 % / 0.4501 % ||T1||/||T2|| : 13.4228 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 | | -0.361765 | | 1 1 | 3 2 | 11 | | -0.201849 | | 2 2 | 1 1 | 17 | | 0.629498 | | 3 3 | 1 1 | 20 | | 0.629499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.019278 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.017323 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.017323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014859 ******************************************************************************* -------------------------- 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 0.3423906172 9.3169226350 2 0.6099788191 16.5983680075 3 0.8191354261 22.2898087992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.899326931604094 @@ 2 2 -459.631738729684514 @@ 2 3 -459.422582122738334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4107 % Double Excitation Contribution : 3.5893 % ||T1||/||T2|| : 5.1827 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 | | 0.969351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.072171 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.038727 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.061465 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041358 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.049930 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.039061 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.039061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4062 % Double Excitation Contribution : 3.5938 % ||T1||/||T2|| : 5.1794 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 | | 0.966262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.066500 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.050590 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.044172 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.038703 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.038441 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.038441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3939 % Double Excitation Contribution : 4.6061 % ||T1||/||T2|| : 4.5509 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 | | 0.970421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.074964 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.048703 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.048187 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051002 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042923 ******************************************************************************* -------------------------- 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 0.3196774712 8.6988664922 2 0.5769545213 15.6997311509 3 0.7923897532 21.5620220171 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.922040077617112 @@ 2 2 -459.664763027517893 @@ 2 3 -459.449327795666932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0914 % Double Excitation Contribution (+/-): 0.1643 % / 0.7443 % ||T1||/||T2|| : 10.4434 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 | | 0.970855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032561 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020151 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028328 | | 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | 0.019339 | | 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | -0.019339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.1501 % / 0.7340 % ||T1||/||T2|| : 10.5884 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 | | 0.970715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.019302 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020791 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.018809 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.018917 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.020860 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.023074 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020050 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8051 % Double Excitation Contribution (+/-): 0.1403 % / 1.0546 % ||T1||/||T2|| : 9.0933 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 | | 0.976750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.045890 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.025458 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.027269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021862 ******************************************************************************* -------------------------- 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 0.3423906172 9.3169226350 2 0.6099788191 16.5983680075 3 0.8191354261 22.2898087992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.899326931604094 @@ 3 2 -459.631738729684514 @@ 3 3 -459.422582122738334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4107 % Double Excitation Contribution : 3.5893 % ||T1||/||T2|| : 5.1827 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 | | 0.969351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.061465 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.038727 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.039061 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.072171 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041358 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.049930 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.039061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4062 % Double Excitation Contribution : 3.5938 % ||T1||/||T2|| : 5.1794 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 | | 0.966262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.044172 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.038703 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.050590 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.038441 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.066500 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.038441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3939 % Double Excitation Contribution : 4.6061 % ||T1||/||T2|| : 4.5509 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 | | 0.970421 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.074964 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.048187 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.048703 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051002 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042923 ******************************************************************************* -------------------------- 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 0.3196774712 8.6988664922 2 0.5769545213 15.6997311509 3 0.7923897532 21.5620220171 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.922040077617112 @@ 3 2 -459.664763027517893 @@ 3 3 -459.449327795666932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0914 % Double Excitation Contribution (+/-): 0.1643 % / 0.7443 % ||T1||/||T2|| : 10.4434 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 | | 0.970855 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | -0.019339 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032561 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020151 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028328 | | 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | -0.019339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.1501 % / 0.7340 % ||T1||/||T2|| : 10.5884 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 | | 0.970715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018917 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.020860 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.023074 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.018809 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020050 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.019302 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020791 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8051 % Double Excitation Contribution (+/-): 0.1403 % / 1.0546 % ||T1||/||T2|| : 9.0933 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 | | 0.976750 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.045890 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.027269 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.025458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021862 ******************************************************************************* -------------------------- 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 0.8493581041 23.1122097032 2 0.8503501206 23.1392038456 3 0.9126741282 24.8351263613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.392359444695160 @@ 4 2 -459.391367428184651 @@ 4 3 -459.329043420609139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9524 % Double Excitation Contribution : 3.0476 % ||T1||/||T2|| : 5.6403 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 | | 0.696060 | | 3 2 | 1 1 | 3 | | -0.696060 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.035950 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.035950 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.035950 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.035950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9629 % Double Excitation Contribution : 5.0371 % ||T1||/||T2|| : 4.3419 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 | | 0.688947 | | 3 2 | 1 1 | 3 | | 0.688947 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.117193 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.062933 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.062933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194898 Printed all double excitations greater than 0.044887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1388 % Double Excitation Contribution : 2.8612 % ||T1||/||T2|| : 5.8266 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 | | -0.696519 | | 3 2 | 2 1 | 4 | | 0.696519 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.038349 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.038349 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.038349 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.038349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033830 ******************************************************************************* -------------------------- 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 0.8139924099 22.1498602088 2 0.8449690665 22.9927779135 3 0.8687702000 23.6404397022 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.427725138958351 @@ 4 2 -459.396748482342730 @@ 4 3 -459.372947348827722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3326 % Double Excitation Contribution (+/-): 0.0997 % / 0.5677 % ||T1||/||T2|| : 12.1999 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 | | 0.703595 | | 3 2 | 1 1 | 3 | | 0.703595 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017250 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017250 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017537 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4971 % Double Excitation Contribution (+/-): 0.1152 % / 7.3877 % ||T1||/||T2|| : 3.5112 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 | | -0.679039 | | 3 2 | 1 1 | 3 | | 0.679039 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.215027 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.089463 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.089463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7267 % Double Excitation Contribution (+/-): 0.6650 % / 32.6082 % ||T1||/||T2|| : 1.4161 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 | | -0.565437 | | 3 2 | 1 1 | 3 | | 0.565437 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.490654 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.168997 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.168997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.163373 Printed all double excitations greater than 0.115366 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 : -460.2417175488218959 Iter. 1: Coupled cluster CC3 energy : -460.2437946733698482 Iter. 2: Coupled cluster CC3 energy : -460.2439443018236602 Iter. 3: Coupled cluster CC3 energy : -460.2439769519961033 Iter. 4: Coupled cluster CC3 energy : -460.2439770764615332 Iter. 5: Coupled cluster CC3 energy : -460.2439763466811087 Iter. 6: Coupled cluster CC3 energy : -460.2439761682409198 Iter. 7: Coupled cluster CC3 energy : -460.2439761105733851 Iter. 8: Coupled cluster CC3 energy : -460.2439761146383717 CC3 energy converged to within 0.10D-07 is -460.243976114638 Final 2-norm of the CC vector function: 1.82846665D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2417175488 Total CC3 energy: -460.2439761146 +--------------------------------------------+ ! 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= 0.835258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5224477749 14.2165271331 2 0.7932793189 21.5862283311 3 0.8126172422 22.1124399927 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.721528339714268 @@ 1 2 -459.450696795784779 @@ 1 3 -459.431358872453472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5980 % Double Excitation Contribution : 4.4020 % ||T1||/||T2|| : 4.6602 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 | | 0.968076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058520 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074768 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072633 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047325 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3579 % Double Excitation Contribution : 10.6421 % ||T1||/||T2|| : 2.8977 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 | | 0.269561 | | 1 1 | 2 2 | 10 | | 0.823157 | | 2 2 | 2 1 | 18 | | 0.225924 | | 3 3 | 2 1 | 21 | | 0.225924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.097521 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.108931 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.097191 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.108931 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.097191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189059 Printed all double excitations greater than 0.065245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1354 % Double Excitation Contribution : 36.8646 % ||T1||/||T2|| : 1.3087 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 | | -0.609208 | | 1 1 | 2 2 | 10 | | 0.448918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.127380 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.130608 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.267642 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.217306 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.267643 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.217306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.158916 Printed all double excitations greater than 0.121432 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= 0.812617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522469 14.217102 2 0.793345 21.588022 3 0.812889 22.119824 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= 0.812889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522469 14.217098 2 0.793345 21.588006 3 0.812887 22.119768 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.431089555893834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6028 % Double Excitation Contribution : 4.3972 % ||T1||/||T2|| : 4.6628 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 | | 0.968101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058492 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074685 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072608 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047308 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5174 % Double Excitation Contribution : 10.4826 % ||T1||/||T2|| : 2.9223 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 | | 0.267075 | | 1 1 | 2 2 | 10 | | 0.824973 | | 2 2 | 2 1 | 18 | | 0.226202 | | 3 3 | 2 1 | 21 | | 0.226202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.096837 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.107289 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.096008 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.107290 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.096008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.189227 Printed all double excitations greater than 0.064754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1203 % Double Excitation Contribution : 36.8797 % ||T1||/||T2|| : 1.3082 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 | | -0.612163 | | 1 1 | 2 2 | 10 | | 0.444296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.127142 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.131189 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.267162 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.217507 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.267163 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.217507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.158897 Printed all double excitations greater than 0.121457 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= 0.793345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522487 14.217587 2 0.793399 21.589475 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.450577491210083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6070 % Double Excitation Contribution : 4.3930 % ||T1||/||T2|| : 4.6651 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 | | 0.968124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058469 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074612 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072583 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047291 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6446 % Double Excitation Contribution : 10.3554 % ||T1||/||T2|| : 2.9422 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 | | 0.265097 | | 1 1 | 2 2 | 10 | | 0.826410 | | 2 2 | 2 1 | 18 | | 0.226393 | | 3 3 | 2 1 | 21 | | 0.226393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.096334 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.105969 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.095019 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.105969 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.095019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.189362 Printed all double excitations greater than 0.064360 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522719 14.223900 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522719 14.223897 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.721257501343587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6586 % Double Excitation Contribution : 4.3414 % ||T1||/||T2|| : 4.6940 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 | | 0.968403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058180 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.073582 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072293 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047100 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041672 -------------------------- 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= 0.752644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4460603304 12.1379190321 2 0.6936997164 18.8765295082 3 0.7508900720 20.4327582485 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.797915784210943 @@ 1 2 -459.550276398280403 @@ 1 3 -459.493086042642972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1175 % Double Excitation Contribution (+/-): 0.1661 % / 0.7164 % ||T1||/||T2|| : 10.5978 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 | | 0.951848 | | 1 1 | 2 2 | 10 | | 0.241613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020988 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027874 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022391 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1396 % Double Excitation Contribution (+/-): 0.1426 % / 0.7178 % ||T1||/||T2|| : 10.7340 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 | | -0.241087 | | 1 1 | 2 2 | 10 | | 0.942217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023548 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023911 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019209 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023085 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.1092 % / 0.5184 % ||T1||/||T2|| : 12.5832 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 | | -0.361884 | | 1 1 | 3 2 | 11 | | -0.200299 | | 2 2 | 1 1 | 17 | | 0.629333 | | 3 3 | 1 1 | 20 | | 0.629333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022000 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.018718 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.018718 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.015911 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.015911 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.015911 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.015911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 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= 0.750890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446060 12.137917 2 0.693700 18.876537 3 0.750891 20.432776 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 -459.493085395382252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1175 % Double Excitation Contribution (+/-): 0.1661 % / 0.7164 % ||T1||/||T2|| : 10.5978 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 | | 0.951848 | | 1 1 | 2 2 | 10 | | 0.241612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020988 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027874 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022391 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1396 % Double Excitation Contribution (+/-): 0.1426 % / 0.7178 % ||T1||/||T2|| : 10.7340 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 | | -0.241086 | | 1 1 | 2 2 | 10 | | 0.942218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023548 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023911 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019209 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023085 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.1092 % / 0.5184 % ||T1||/||T2|| : 12.5832 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 | | -0.361885 | | 1 1 | 3 2 | 11 | | -0.200298 | | 2 2 | 1 1 | 17 | | 0.629333 | | 3 3 | 1 1 | 20 | | 0.629334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022000 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.018718 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.018718 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.015911 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.015911 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.015911 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.015911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 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= 0.693700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446088 12.138678 2 0.693741 18.877645 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.550235405380988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1189 % Double Excitation Contribution (+/-): 0.1659 % / 0.7153 % ||T1||/||T2|| : 10.6061 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 | | 0.951856 | | 1 1 | 2 2 | 10 | | 0.241620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020953 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027847 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022374 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1410 % Double Excitation Contribution (+/-): 0.1423 % / 0.7166 % ||T1||/||T2|| : 10.7433 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 | | -0.241114 | | 1 1 | 2 2 | 10 | | 0.942219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023517 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023893 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019193 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023067 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018536 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446211 12.142024 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446211 12.142024 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 -459.797764923684838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1252 % Double Excitation Contribution (+/-): 0.1649 % / 0.7099 % ||T1||/||T2|| : 10.6447 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 | | 0.951883 | | 1 1 | 2 2 | 10 | | 0.241639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020781 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027716 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022308 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018706 ******************************************************************************* -------------------------- 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= 0.819135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3403643170 9.2617842016 2 0.6078095331 16.5393387306 3 0.8166282290 22.2215844947 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.903611797624308 @@ 2 2 -459.636166581578493 @@ 2 3 -459.427347885686970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 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 | | 0.966422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.083932 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041555 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065718 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044214 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9862 % Double Excitation Contribution : 4.0138 % ||T1||/||T2|| : 4.8902 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 | | 0.964037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069810 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053185 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.051080 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0941 % Double Excitation Contribution : 5.9059 % ||T1||/||T2|| : 3.9915 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 | | 0.963406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.115354 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.050694 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062092 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051964 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 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= 0.816628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340366 9.261822 2 0.607811 16.539376 3 0.816631 22.221663 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.427345016608228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 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 | | 0.966422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.083931 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041556 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065718 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044214 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9862 % Double Excitation Contribution : 4.0138 % ||T1||/||T2|| : 4.8902 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 | | 0.964037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069810 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053185 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.051080 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0941 % Double Excitation Contribution : 5.9059 % ||T1||/||T2|| : 3.9915 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 | | 0.963406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.115354 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.050694 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062092 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051964 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 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= 0.607811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340525 9.266165 2 0.607974 16.543803 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= 0.607974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340525 9.266163 2 0.607973 16.543800 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.636002620840031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9608 % Double Excitation Contribution : 4.0392 % ||T1||/||T2|| : 4.8742 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 | | 0.966660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.082901 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041319 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065415 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044037 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0193 % Double Excitation Contribution : 3.9807 % ||T1||/||T2|| : 4.9113 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 | | 0.964222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069612 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052987 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.050515 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039903 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340712 9.271255 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340712 9.271252 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.903263857776949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 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 | | 0.966909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.081835 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041075 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065089 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043842 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039990 ******************************************************************************* -------------------------- 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= 0.792390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3181082314 8.6561653046 2 0.5752333721 15.6528962974 3 0.7895299254 21.4842021458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.925867883251669 @@ 2 2 -459.668742742582026 @@ 2 3 -459.454446189220960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1824 % / 0.8406 % ||T1||/||T2|| : 9.8364 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 | | 0.969777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037924 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020287 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021589 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9889 % Double Excitation Contribution (+/-): 0.1769 % / 0.8342 % ||T1||/||T2|| : 9.8946 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 | | 0.970066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.025276 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022202 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022572 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023589 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025478 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020420 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1793 % Double Excitation Contribution (+/-): 0.1435 % / 1.6772 % ||T1||/||T2|| : 7.3433 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 | | 0.973164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.079779 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026987 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= 0.789530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318108 8.656155 2 0.575233 15.652887 3 0.789531 21.484243 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.454444702686715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1824 % / 0.8406 % ||T1||/||T2|| : 9.8364 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 | | 0.969778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037924 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020287 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021590 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9889 % Double Excitation Contribution (+/-): 0.1769 % / 0.8342 % ||T1||/||T2|| : 9.8946 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 | | 0.970067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.025275 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022202 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022572 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023589 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025478 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020420 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1793 % Double Excitation Contribution (+/-): 0.1435 % / 1.6772 % ||T1||/||T2|| : 7.3433 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 | | 0.973164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.079779 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026987 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= 0.575233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318247 8.659942 2 0.575372 15.656667 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= 0.575372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318247 8.659942 2 0.575372 15.656667 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.668604162990334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1809 % / 0.8328 % ||T1||/||T2|| : 9.8821 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 | | 0.969874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037454 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020173 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021496 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9998 % Double Excitation Contribution (+/-): 0.1745 % / 0.8258 % ||T1||/||T2|| : 9.9488 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 | | 0.970150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024700 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022102 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022237 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023353 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025313 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020396 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020002 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318397 8.664024 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318397 8.664024 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.925579064346323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9956 % Double Excitation Contribution (+/-): 0.1794 % / 0.8249 % ||T1||/||T2|| : 9.9280 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 | | 0.969969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.036976 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020064 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021403 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020044 ******************************************************************************* -------------------------- 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= 0.819135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3403643170 9.2617842016 2 0.6078095331 16.5393387306 3 0.8166282290 22.2215844947 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.903611797624308 @@ 3 2 -459.636166581578493 @@ 3 3 -459.427347885686970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 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 | | 0.966422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065718 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041555 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.083932 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044214 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9862 % Double Excitation Contribution : 4.0138 % ||T1||/||T2|| : 4.8902 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 | | 0.964037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.051080 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042749 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.053185 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0941 % Double Excitation Contribution : 5.9059 % ||T1||/||T2|| : 3.9915 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 | | 0.963406 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.115354 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062092 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.050694 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051964 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 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= 0.816628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340366 9.261822 2 0.607811 16.539376 3 0.816631 22.221663 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.427345016608228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 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 | | 0.966422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065718 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041556 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.083931 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044214 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9862 % Double Excitation Contribution : 4.0138 % ||T1||/||T2|| : 4.8902 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 | | 0.964037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.051080 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042749 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.053185 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0941 % Double Excitation Contribution : 5.9059 % ||T1||/||T2|| : 3.9915 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 | | 0.963406 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.115354 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062092 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.050694 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051964 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 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= 0.607811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340525 9.266165 2 0.607974 16.543803 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= 0.607974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340525 9.266163 2 0.607973 16.543800 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.636002620840031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9608 % Double Excitation Contribution : 4.0392 % ||T1||/||T2|| : 4.8742 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 | | 0.966660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065415 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041319 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.082901 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044037 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0193 % Double Excitation Contribution : 3.9807 % ||T1||/||T2|| : 4.9113 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 | | 0.964222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.050515 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042503 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052987 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039903 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340712 9.271255 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340712 9.271252 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.903263857776949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 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 | | 0.966909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065089 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041075 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.081835 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043842 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039990 ******************************************************************************* -------------------------- 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= 0.792390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3181082314 8.6561653046 2 0.5752333721 15.6528962974 3 0.7895299254 21.4842021458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.925867883251669 @@ 3 2 -459.668742742582026 @@ 3 3 -459.454446189220960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1824 % / 0.8406 % ||T1||/||T2|| : 9.8364 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 | | 0.969777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020287 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037924 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021589 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9889 % Double Excitation Contribution (+/-): 0.1769 % / 0.8342 % ||T1||/||T2|| : 9.8946 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 | | 0.970066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022572 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023589 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025478 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020420 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.025276 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022202 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1793 % Double Excitation Contribution (+/-): 0.1435 % / 1.6772 % ||T1||/||T2|| : 7.3433 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 | | 0.973164 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.079779 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026987 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= 0.789530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318108 8.656155 2 0.575233 15.652887 3 0.789531 21.484243 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.454444702686715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1824 % / 0.8406 % ||T1||/||T2|| : 9.8364 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 | | 0.969778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020287 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037924 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021590 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9889 % Double Excitation Contribution (+/-): 0.1769 % / 0.8342 % ||T1||/||T2|| : 9.8946 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 | | 0.970067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022572 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023589 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025478 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020420 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.025275 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022202 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1793 % Double Excitation Contribution (+/-): 0.1435 % / 1.6772 % ||T1||/||T2|| : 7.3433 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 | | 0.973164 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.079779 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026987 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= 0.575233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318247 8.659942 2 0.575372 15.656667 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= 0.575372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318247 8.659942 2 0.575372 15.656667 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.668604162990334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1809 % / 0.8328 % ||T1||/||T2|| : 9.8821 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 | | 0.969874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020173 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037454 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021496 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9998 % Double Excitation Contribution (+/-): 0.1745 % / 0.8258 % ||T1||/||T2|| : 9.9488 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 | | 0.970150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022237 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023353 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025313 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020396 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024700 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022102 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020002 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318397 8.664024 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318397 8.664024 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.925579064346323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9956 % Double Excitation Contribution (+/-): 0.1794 % / 0.8249 % ||T1||/||T2|| : 9.9280 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 | | 0.969969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020064 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.036976 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021403 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020044 ******************************************************************************* -------------------------- 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= 0.912674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8252439753 22.4560308778 2 0.8471300918 23.0515824041 3 0.8542070920 23.2441573761 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.418732139377141 @@ 4 2 -459.396846022828811 @@ 4 3 -459.389769022610096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5347 % Double Excitation Contribution : 84.4653 % ||T1||/||T2|| : 0.4289 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 | | -0.272756 | | 3 2 | 1 1 | 3 | | -0.272756 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.805237 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.264216 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.264216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.078828 Printed all double excitations greater than 0.183810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7649 % Double Excitation Contribution : 3.2351 % ||T1||/||T2|| : 5.4691 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 | | 0.695349 | | 3 2 | 1 1 | 3 | | -0.695349 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036481 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036481 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036481 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036481 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036130 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036130 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036130 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8413 % Double Excitation Contribution : 16.1587 % ||T1||/||T2|| : 2.2779 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 | | 0.646390 | | 3 2 | 1 1 | 3 | | 0.646390 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.343160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.183130 Printed all double excitations greater than 0.080396 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= 0.854207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827136 22.507515 2 0.847179 23.052918 3 0.854649 23.256172 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= 0.854649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827122 22.507141 2 0.847179 23.052909 3 0.854645 23.256080 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.389330891387203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7769 % Double Excitation Contribution : 82.2231 % ||T1||/||T2|| : 0.4650 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 | | -0.292563 | | 3 2 | 1 1 | 3 | | -0.292563 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.792489 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.262560 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.262560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.084325 Printed all double excitations greater than 0.181354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7688 % Double Excitation Contribution : 3.2312 % ||T1||/||T2|| : 5.4725 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 | | 0.695363 | | 3 2 | 1 1 | 3 | | -0.695363 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036467 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036467 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036467 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036467 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036101 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036101 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036101 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9579 % Double Excitation Contribution : 18.0421 % ||T1||/||T2|| : 2.1313 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 | | 0.638924 | | 3 2 | 1 1 | 3 | | 0.638924 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.365081 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.087975 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.087975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.181061 Printed all double excitations greater than 0.084952 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= 0.847179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827353 22.513409 2 0.847185 23.053065 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.396791535424029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0732 % Double Excitation Contribution : 81.9268 % ||T1||/||T2|| : 0.4697 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 | | -0.295050 | | 3 2 | 1 1 | 3 | | -0.295050 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.790808 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.262325 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.262325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.085025 Printed all double excitations greater than 0.181027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7688 % Double Excitation Contribution : 3.2312 % ||T1||/||T2|| : 5.4725 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 | | 0.695363 | | 3 2 | 1 1 | 3 | | -0.695363 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036467 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036467 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036467 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036467 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036101 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036101 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036101 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035951 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827953 22.529742 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827935 22.529258 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.416041076246813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9061 % Double Excitation Contribution : 81.0939 % ||T1||/||T2|| : 0.4828 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 | | -0.302016 | | 3 2 | 1 1 | 3 | | -0.302016 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.786110 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.261570 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.261570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.086962 Printed all double excitations greater than 0.180104 ******************************************************************************* -------------------------- 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= 0.868770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7735240487 21.0486600839 2 0.8116802598 22.0869434058 3 0.8504741066 23.1425776746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.470452065971585 @@ 4 2 -459.432295854810548 @@ 4 3 -459.393502008065013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5922 % Double Excitation Contribution (+/-): 0.6918 % / 92.7160 % ||T1||/||T2|| : 0.2657 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 | | 0.166886 | | 2 3 | 2 1 | 7 | | 0.070988 | | 3 2 | 1 1 | 3 | | -0.166886 | | 3 2 | 2 1 | 4 | | -0.070988 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.852551 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.268789 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.268789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.051351 Printed all double excitations greater than 0.193295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2807 % Double Excitation Contribution (+/-): 0.1024 % / 0.6169 % ||T1||/||T2|| : 11.7482 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 | | 0.703396 | | 3 2 | 1 1 | 3 | | 0.703396 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.2571 % / 1.0901 % ||T1||/||T2|| : 8.5575 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 | | -0.702214 | | 3 2 | 1 1 | 3 | | 0.702214 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.057991 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.037347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023213 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= 0.850474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774238 21.068101 2 0.811692 22.087252 3 0.850500 23.143281 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.393476157261091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7297 % Double Excitation Contribution (+/-): 0.6919 % / 92.5784 % ||T1||/||T2|| : 0.2686 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 | | 0.168850 | | 2 3 | 2 1 | 7 | | 0.071176 | | 3 2 | 1 1 | 3 | | -0.168850 | | 3 2 | 2 1 | 4 | | -0.071176 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.851529 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.269083 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.269083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.051883 Printed all double excitations greater than 0.193153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2807 % Double Excitation Contribution (+/-): 0.1024 % / 0.6169 % ||T1||/||T2|| : 11.7482 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 | | 0.703396 | | 3 2 | 1 1 | 3 | | 0.703396 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6463 % Double Excitation Contribution (+/-): 0.2577 % / 1.0960 % ||T1||/||T2|| : 8.5366 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 | | -0.702190 | | 3 2 | 1 1 | 3 | | 0.702190 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.058473 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.037422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023269 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= 0.811692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775714 21.108264 2 0.811715 22.087897 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.432260825682306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0299 % Double Excitation Contribution (+/-): 0.6923 % / 92.2778 % ||T1||/||T2|| : 0.2750 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 | | 0.172963 | | 2 3 | 2 1 | 7 | | 0.071831 | | 3 2 | 1 1 | 3 | | -0.172963 | | 3 2 | 2 1 | 4 | | -0.071831 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.849376 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.269631 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.269631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.053028 Printed all double excitations greater than 0.192842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2807 % Double Excitation Contribution (+/-): 0.1024 % / 0.6169 % ||T1||/||T2|| : 11.7482 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 | | 0.703396 | | 3 2 | 1 1 | 3 | | 0.703396 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016963 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.777033 21.144146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.777033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776989 21.142939 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.466987385038578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3107 % Double Excitation Contribution (+/-): 0.6922 % / 91.9970 % ||T1||/||T2|| : 0.2808 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 | | 0.176785 | | 2 3 | 2 1 | 7 | | 0.072289 | | 3 2 | 1 1 | 3 | | -0.176785 | | 3 2 | 2 1 | 4 | | -0.072289 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.847385 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.270104 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.270104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.054077 Printed all double excitations greater than 0.192551 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0793236344 Total MP2 energy: -460.2258416104 Total CC2 energy: -460.2261882691 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5294017 | 14.40575 | 116190.232 | 97.53 | | ^1A1 | 2 | 0.8062457 | 21.93906 | 176950.465 | 97.78 | | ^1A1 | 3 | 0.8576018 | 23.33653 | 188221.840 | 98.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4498461 | 12.24093 | 98729.800 | 99.45 | | ^3A1 | 2 | 0.6989844 | 19.02033 | 153409.349 | 99.49 | | ^3A1 | 3 | 0.7558215 | 20.56695 | 165883.641 | 99.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3459652 | 9.41419 | 75930.581 | 97.65 | | ^1B1 | 2 | 0.6154876 | 16.74827 | 135083.904 | 97.77 | | ^1B1 | 3 | 0.8291890 | 22.56338 | 181985.956 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3219959 | 8.76195 | 70669.925 | 99.33 | | ^3B1 | 2 | 0.5806771 | 15.80103 | 127443.882 | 99.38 | | ^3B1 | 3 | 0.8006584 | 21.78702 | 175724.205 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3459652 | 9.41419 | 75930.581 | 97.65 | | ^1B2 | 2 | 0.6154876 | 16.74827 | 135083.904 | 97.77 | | ^1B2 | 3 | 0.8291890 | 22.56338 | 181985.956 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3219959 | 8.76195 | 70669.925 | 99.33 | | ^3B2 | 2 | 0.5806771 | 15.80103 | 127443.882 | 99.38 | | ^3B2 | 3 | 0.8006584 | 21.78702 | 175724.205 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8567780 | 23.31411 | 188041.031 | 98.54 | | ^1A2 | 2 | 0.8576020 | 23.33654 | 188221.883 | 98.53 | | ^1A2 | 3 | 0.9189213 | 25.00512 | 201679.914 | 98.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8184505 | 22.27117 | 179629.112 | 99.62 | | ^3A2 | 2 | 0.8596867 | 23.39327 | 188679.426 | 99.57 | | ^3A2 | 3 | 0.8810113 | 23.97354 | 193359.635 | 99.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6967866154 2 ^1A1 -459.4199426184 3 ^1A1 -459.3685864540 1 ^3A1 -459.7763421968 2 ^3A1 -459.5272038390 3 ^3A1 -459.4703667788 1 ^1B1 -459.8802230828 2 ^1B1 -459.6107007079 3 ^1B1 -459.3969992343 1 ^3B1 -459.9041923947 2 ^3B1 -459.6455112119 3 ^3B1 -459.4255298725 1 ^1B2 -459.8802230828 2 ^1B2 -459.6107007079 3 ^1B2 -459.3969992343 1 ^3B2 -459.9041923947 2 ^3B2 -459.6455112119 3 ^3B2 -459.4255298725 1 ^1A2 -459.3694102825 2 ^1A2 -459.3685862587 3 ^1A2 -459.3072669566 1 ^3A2 -459.4077378055 2 ^3A2 -459.3665015430 3 ^3A2 -459.3451769414 Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2261882691 Total CCSD energy: -460.2417175488 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5244381 | 14.27069 | 115100.862 | 96.12 | | ^1A1 | 2 | 0.7972927 | 21.69544 | 174985.515 | 94.80 | | ^1A1 | 3 | 0.8352583 | 22.72853 | 183318.007 | 73.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4468992 | 12.16075 | 98083.033 | 99.19 | | ^3A1 | 2 | 0.6949917 | 18.91169 | 152533.044 | 99.21 | | ^3A1 | 3 | 0.7526437 | 20.48048 | 165186.194 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3423906 | 9.31692 | 75146.054 | 96.41 | | ^1B1 | 2 | 0.6099788 | 16.59837 | 133874.875 | 96.41 | | ^1B1 | 3 | 0.8191354 | 22.28981 | 179779.444 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3196775 | 8.69887 | 70161.095 | 99.09 | | ^3B1 | 2 | 0.5769545 | 15.69973 | 126626.880 | 99.12 | | ^3B1 | 3 | 0.7923898 | 21.56202 | 173909.447 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3423906 | 9.31692 | 75146.054 | 96.41 | | ^1B2 | 2 | 0.6099788 | 16.59837 | 133874.875 | 96.41 | | ^1B2 | 3 | 0.8191354 | 22.28981 | 179779.444 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3196775 | 8.69887 | 70161.095 | 99.09 | | ^3B2 | 2 | 0.5769545 | 15.69973 | 126626.880 | 99.12 | | ^3B2 | 3 | 0.7923898 | 21.56202 | 173909.447 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8493581 | 23.11221 | 186412.555 | 96.95 | | ^1A2 | 2 | 0.8503501 | 23.13920 | 186630.278 | 94.96 | | ^1A2 | 3 | 0.9126741 | 24.83513 | 200308.816 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8139924 | 22.14986 | 178650.682 | 99.33 | | ^3A2 | 2 | 0.8449691 | 22.99278 | 185449.273 | 92.50 | | ^3A2 | 3 | 0.8687702 | 23.64044 | 190673.018 | 66.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7172794288 2 ^1A1 -459.4444248713 3 ^1A1 -459.4064592431 1 ^3A1 -459.7948183620 2 ^3A1 -459.5467258569 3 ^3A1 -459.4890738633 1 ^1B1 -459.8993269316 2 ^1B1 -459.6317387297 3 ^1B1 -459.4225821227 1 ^3B1 -459.9220400776 2 ^3B1 -459.6647630275 3 ^3B1 -459.4493277957 1 ^1B2 -459.8993269316 2 ^1B2 -459.6317387297 3 ^1B2 -459.4225821227 1 ^3B2 -459.9220400776 2 ^3B2 -459.6647630275 3 ^3B2 -459.4493277957 1 ^1A2 -459.3923594447 2 ^1A2 -459.3913674282 3 ^1A2 -459.3290434206 1 ^3A2 -459.4277251390 2 ^3A2 -459.3967484823 3 ^3A2 -459.3729473488 Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2417175488 Total CC3 energy: -460.2439761146 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5227186 | 14.22390 | 114723.474 | 95.66 | | ^1A1 | 2 | 0.7933986 | 21.58947 | 174130.869 | 89.64 | | ^1A1 | 3 | 0.8128866 | 22.11977 | 178407.976 | 63.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4462112 | 12.14202 | 97932.036 | 99.13 | | ^3A1 | 2 | 0.6937407 | 18.87764 | 152258.485 | 99.14 | | ^3A1 | 3 | 0.7508907 | 20.43278 | 164801.462 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3407123 | 9.27125 | 74777.696 | 96.00 | | ^1B1 | 2 | 0.6079735 | 16.54380 | 133434.757 | 96.02 | | ^1B1 | 3 | 0.8166311 | 22.22166 | 179229.808 | 94.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3183971 | 8.66402 | 69880.075 | 99.00 | | ^3B1 | 2 | 0.5753720 | 15.65667 | 126279.546 | 99.00 | | ^3B1 | 3 | 0.7895314 | 21.48424 | 173282.114 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3407123 | 9.27125 | 74777.696 | 96.00 | | ^1B2 | 2 | 0.6079735 | 16.54380 | 133434.757 | 96.02 | | ^1B2 | 3 | 0.8166311 | 22.22166 | 179229.808 | 94.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3183971 | 8.66402 | 69880.075 | 99.00 | | ^3B2 | 2 | 0.5753720 | 15.65667 | 126279.546 | 99.00 | | ^3B2 | 3 | 0.7895314 | 21.48424 | 173282.114 | 98.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8279350 | 22.52926 | 181710.736 | 18.91 | | ^1A2 | 2 | 0.8471846 | 23.05307 | 185935.522 | 96.77 | | ^1A2 | 3 | 0.8546452 | 23.25608 | 187572.944 | 81.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7769887 | 21.14294 | 170529.313 | 7.31 | | ^3A2 | 2 | 0.8117153 | 22.08790 | 178150.912 | 99.28 | | ^3A2 | 3 | 0.8505000 | 23.14328 | 186663.163 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7212575013 2 ^1A1 -459.4505774912 3 ^1A1 -459.4310895559 1 ^3A1 -459.7977649237 2 ^3A1 -459.5502354054 3 ^3A1 -459.4930853954 1 ^1B1 -459.9032638578 2 ^1B1 -459.6360026208 3 ^1B1 -459.4273450166 1 ^3B1 -459.9255790643 2 ^3B1 -459.6686041630 3 ^3B1 -459.4544447027 1 ^1B2 -459.9032638578 2 ^1B2 -459.6360026208 3 ^1B2 -459.4273450166 1 ^3B2 -459.9255790643 2 ^3B2 -459.6686041630 3 ^3B2 -459.4544447027 1 ^1A2 -459.4160410762 2 ^1A2 -459.3967915354 3 ^1A2 -459.3893308914 1 ^3A2 -459.4669873850 2 ^3A2 -459.4322608257 3 ^3A2 -459.3934761573 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 153.207 66.269 Date and time (Linux) : Thu Jan 16 08:09:39 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 33 seconds Total wall time used in DALTON: 1 minute 6 seconds Date and time (Linux) : Thu Jan 16 08:09:39 2020 Host name : nazare094.cluster