************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:30:06 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.20453395 0.51987341 1.73411103 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:30:06 2019 Host name : nazare022.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -122.784340124 3.51D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.979965 @ MULPOP B -0.12; F 0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.299517740 1.08D+00 -5.15D-01 5 1 1 0 Virial theorem: -V/T = 1.951959 @ MULPOP B -0.45; F 0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.339644723 2.49D-01 -4.01D-02 5 1 1 0 Virial theorem: -V/T = 1.966993 @ MULPOP B -0.67; F 0.67; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.343636461 5.74D-02 -3.99D-03 5 1 1 0 Virial theorem: -V/T = 1.964584 @ MULPOP B -0.65; F 0.65; ----------------------------------------------------------------------------- @ 5 -123.343947759 1.18D-02 -3.11D-04 5 1 1 0 Virial theorem: -V/T = 1.965004 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 6 -123.343969902 1.79D-03 -2.21D-05 5 1 1 0 Virial theorem: -V/T = 1.964935 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 7 -123.343970467 3.05D-04 -5.65D-07 5 1 1 0 Virial theorem: -V/T = 1.964948 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 8 -123.343970478 3.22D-05 -1.07D-08 5 1 1 0 Virial theorem: -V/T = 1.964945 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 9 -123.343970478 2.38D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 1.964946 @ MULPOP B -0.68; F 0.68; ----------------------------------------------------------------------------- @ 10 -123.343970478 3.54D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.343970477899 3.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.46248534 -7.68911680 -1.95554937 -1.01047742 -0.35121076 0.23515899 0.44844473 0.88280530 0.94001512 1.43257577 1.76273569 2.42978781 3.29330623 3.84873930 5.69923559 8.01720308 2 B1 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540 4.30978455 3 B2 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540 4.30978455 4 A2 0.88280530 3.84873930 E(LUMO) : 0.18712996 au (symmetry 2) - E(HOMO) : -0.35121076 au (symmetry 1) ------------------------------------------ gap : 0.53834072 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.343970477899 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.343970477899 @ Final gradient norm: 0.000000354382 Date and time (Linux) : Wed Oct 9 15:30:06 2019 Host name : nazare022.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0010 1.0050 -0.0527 0.0156 0.0425 -0.0710 -0.1933 2 B :s -0.0028 0.0490 0.6054 -0.5731 -0.5453 -0.2659 -1.1081 3 B :s 0.0013 -0.0253 -0.3452 0.3609 -0.3446 1.1993 2.4828 4 B :pz -0.0020 0.0317 0.5008 -0.5744 0.5681 0.1873 1.0475 5 B :pz 0.0012 -0.0154 -0.2511 0.3101 -0.1264 1.0620 -1.0845 6 B :dxx 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454 7 B :dyy 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454 8 B :dzz -0.0002 0.0034 0.0547 -0.0574 0.0340 0.0060 -0.2205 9 F :s 1.0013 -0.0029 0.0096 -0.0161 0.0113 0.0220 0.0362 10 F :s 0.0089 0.0350 1.0058 0.1718 0.1912 -0.1895 0.1370 11 F :s -0.0028 -0.0506 -0.5147 0.5533 -0.0860 -0.8012 -0.5445 12 F :pz -0.0032 -0.0319 -0.2682 1.0122 -0.0704 -0.1054 -0.0823 13 F :pz 0.0017 0.0234 0.1775 -0.2330 0.0691 -0.0731 0.4227 14 F :dxx -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101 15 F :dyy -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101 16 F :dzz -0.0005 0.0056 0.0233 -0.0223 0.0128 0.0013 -0.0179 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.3193 0.9412 -0.2082 0.4821 -1.5817 -0.0000 2 B :s -0.0000 -1.4862 4.3318 0.5327 0.6542 -6.0381 -0.0000 3 B :s 0.0000 0.3234 -2.4413 1.2993 -1.1307 3.5807 0.0000 4 B :pz -0.0000 0.0842 -0.1285 -0.6099 -0.6434 -3.5418 0.0000 5 B :pz 0.0000 -0.4811 -0.5227 0.5565 0.5168 1.5650 -0.0000 6 B :dxx 0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 0.1235 7 B :dyy -0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 -0.1235 8 B :dzz -0.0000 -0.4664 -0.9530 -0.7282 -0.0597 -0.5846 0.0000 9 F :s -0.0000 -0.0302 -0.0713 0.3323 0.6944 0.0730 -0.0000 10 F :s -0.0000 -0.2597 -0.4611 1.4457 2.6636 0.4624 -0.0000 11 F :s 0.0000 1.3203 0.8371 -1.2906 -3.5089 3.4591 0.0000 12 F :pz 0.0000 0.4338 -0.5589 0.7167 -0.7048 -0.9609 0.0000 13 F :pz -0.0000 -0.4318 1.9754 -0.9287 1.4180 -0.3075 -0.0000 14 F :dxx 0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 -0.5097 15 F :dyy -0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 0.5097 16 F :dzz 0.0000 -0.0205 0.0045 0.0438 0.2856 -0.3444 -0.0000 Orbital 15 1 B :s 3.6403 2 B :s 11.8263 3 B :s -6.8854 4 B :pz 5.0705 5 B :pz -2.5329 6 B :dxx -0.3051 7 B :dyy -0.3051 8 B :dzz 0.2328 9 F :s 0.2980 10 F :s 1.0167 11 F :s -6.9424 12 F :pz 0.7781 13 F :pz 2.2987 14 F :dxx 0.2866 15 F :dyy 0.2866 16 F :dzz -0.5796 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769 2 B :px 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030 3 B :dxz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675 4 F :px -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720 5 F :px 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505 6 F :dxz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769 2 B :py 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030 3 B :dyz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675 4 F :py -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720 5 F :py 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505 6 F :dyz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9900 -0.2469 2 F :dxy -0.0451 1.0194 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:30:06 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -123.5838571029956228 Iter. 1: Coupled cluster CC2 energy : -123.5837597640271639 Iter. 2: Coupled cluster CC2 energy : -123.5851566876388290 Iter. 3: Coupled cluster CC2 energy : -123.5853617666080879 Iter. 4: Coupled cluster CC2 energy : -123.5853384295995738 Iter. 5: Coupled cluster CC2 energy : -123.5853371270226404 Iter. 6: Coupled cluster CC2 energy : -123.5853377935000879 Iter. 7: Coupled cluster CC2 energy : -123.5853377827715036 Iter. 8: Coupled cluster CC2 energy : -123.5853377591068636 Iter. 9: Coupled cluster CC2 energy : -123.5853377597838971 CC2 energy converged to within 0.10D-07 is -123.585337759784 Final 2-norm of the CC vector function: 2.33810482D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total MP2 energy: -123.5838571030 Total CC2 energy: -123.5853377598 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3534749356 9.6185422808 2 0.5578814076 15.1807253269 3 0.7939323426 21.6039980110 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.231862824198515 @@ 1 2 -123.027456352143901 @@ 1 3 -122.791405417190660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8230 % Double Excitation Contribution : 2.1770 % ||T1||/||T2|| : 6.7034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.051997 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.092937 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.032626 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.041689 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.041690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5040 % Double Excitation Contribution : 1.4960 % ||T1||/||T2|| : 8.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.986698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.055133 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.036632 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.039136 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028926 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.036623 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.039133 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4767 % Double Excitation Contribution : 3.5233 % ||T1||/||T2|| : 5.2328 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 | 56 | | 0.672792 | | 3 3 | 1 1 | 61 | | -0.672812 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.048823 | | 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.041409 | | 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.041410 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.048826 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.046555 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3244163791 8.8278187350 2 0.4472424679 12.1700866279 3 0.7489978560 20.3812684311 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.260921380708027 @@ 1 2 -123.138095291924003 @@ 1 3 -122.836339903817731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5598 % Double Excitation Contribution (+/-): 0.0883 % / 0.3519 % ||T1||/||T2|| : 15.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032782 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.022752 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.020015 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.020015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8321 % Double Excitation Contribution (+/-): 0.0289 % / 0.1390 % ||T1||/||T2|| : 24.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.011059 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.010418 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.013916 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.013918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199832 Printed all double excitations greater than 0.008195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0369 % Double Excitation Contribution (+/-): 0.4138 % / 0.5493 % ||T1||/||T2|| : 10.1406 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 | 56 | | 0.649293 | | 2 2 | 2 1 | 57 | | -0.211699 | | 3 3 | 1 1 | 61 | | 0.649265 | | 3 3 | 2 1 | 62 | | -0.211691 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021736 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.033036 | | 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019628 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083455117 8.3905081889 2 0.5837453979 15.8845203041 3 0.7790861787 21.2000133408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.276992248059656 @@ 2 2 -123.001592361846392 @@ 2 3 -122.806251581100483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution : 2.3537 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.984881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.054834 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087523 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.034374 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.052622 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.034374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8757 % Double Excitation Contribution : 2.1243 % ||T1||/||T2|| : 6.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.983855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.031519 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.092866 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.039117 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.031786 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.031786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7521 % Double Excitation Contribution : 4.2479 % ||T1||/||T2|| : 4.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.952717 | | 2 1 | 2 4 | 17 | | -0.203734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.045003 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.078746 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | 0.047060 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.060893 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.068572 | | 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | 0.044969 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.059922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183707819 5.9421712464 2 0.5144818282 13.9997626970 3 0.7643673742 20.7994942966 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.366966977886861 @@ 2 2 -123.070855931553368 @@ 2 3 -122.820970385595373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7337 % Double Excitation Contribution (+/-): 0.0460 % / 0.2203 % ||T1||/||T2|| : 19.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958057 | | 2 1 | 2 5 | 22 | | -0.277242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011187 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023555 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012426 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010468 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7621 % Double Excitation Contribution (+/-): 0.0479 % / 0.1899 % ||T1||/||T2|| : 20.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.272230 | | 2 1 | 2 5 | 22 | | 0.960233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.011781 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010229 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015029 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013605 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012249 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.013432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199762 Printed all double excitations greater than 0.009754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5035 % Double Excitation Contribution (+/-): 0.5045 % / 0.9920 % ||T1||/||T2|| : 8.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.950866 | | 2 1 | 2 4 | 17 | | -0.256352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030921 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.031602 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029573 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.029169 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.033626 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.027233 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083455117 8.3905081889 2 0.5837453979 15.8845203041 3 0.7790861787 21.2000133408 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.276992248059656 @@ 3 2 -123.001592361846406 @@ 3 3 -122.806251581100483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution : 2.3537 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.984881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.054834 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087523 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.034374 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.052622 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.034374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8757 % Double Excitation Contribution : 2.1243 % ||T1||/||T2|| : 6.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.983855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.031519 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.092866 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.039117 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.031786 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.031786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7521 % Double Excitation Contribution : 4.2479 % ||T1||/||T2|| : 4.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.952717 | | 3 1 | 2 4 | 17 | | -0.203734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.045003 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.068572 | | 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | 0.044969 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.059922 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.078746 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | 0.047060 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.060893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183707819 5.9421712464 2 0.5144818282 13.9997626970 3 0.7643673742 20.7994942966 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.366966977886861 @@ 3 2 -123.070855931553368 @@ 3 3 -122.820970385595373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7337 % Double Excitation Contribution (+/-): 0.0460 % / 0.2203 % ||T1||/||T2|| : 19.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958057 | | 3 1 | 2 5 | 22 | | -0.277242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011187 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023555 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012426 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012275 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7621 % Double Excitation Contribution (+/-): 0.0479 % / 0.1899 % ||T1||/||T2|| : 20.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.272230 | | 3 1 | 2 5 | 22 | | 0.960233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.011781 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010229 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015029 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013605 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012249 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.013432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199762 Printed all double excitations greater than 0.009754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5035 % Double Excitation Contribution (+/-): 0.5045 % / 0.9920 % ||T1||/||T2|| : 8.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.950866 | | 3 1 | 2 4 | 17 | | -0.256352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.033626 | | 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029438 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030921 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.031602 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029573 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.029169 | | 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | -0.027233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7936231399 21.5955841773 2 0.7939322879 21.6039965237 3 0.8776578012 23.8822836320 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.791714619900702 @@ 4 2 -122.791405471849671 @@ 4 3 -122.707679958633221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6330 % Double Excitation Contribution : 3.3670 % ||T1||/||T2|| : 5.3573 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 | 16 | | -0.671994 | | 3 2 | 1 1 | 11 | | 0.671994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.044369 | | 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | 0.039441 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.044369 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.044369 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.044369 | | 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | -0.039441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5249 % Double Excitation Contribution : 4.4751 % ||T1||/||T2|| : 4.6201 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 | 16 | | 0.669477 | | 3 2 | 1 1 | 11 | | 0.669477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.092648 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.051083 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.046084 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046084 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9537 % Double Excitation Contribution : 10.0463 % ||T1||/||T2|| : 2.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.943429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.281266 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.067976 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.067976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063392 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7683438145 20.9076987428 2 0.7915233044 21.5384447470 3 0.8454548516 23.0059967999 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.816993945245301 @@ 4 2 -122.793814455391427 @@ 4 3 -122.739882908152239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0340 % Double Excitation Contribution (+/-): 0.2856 % / 0.6804 % ||T1||/||T2|| : 10.1252 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 | 16 | | 0.639237 | | 3 2 | 1 1 | 11 | | 0.639237 | | 4 1 | 1 5 | 9 | | 0.300605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019790 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.019790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6348 % Double Excitation Contribution (+/-): 0.3389 % / 1.0263 % ||T1||/||T2|| : 8.4999 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 | 16 | | 0.678464 | | 3 2 | 1 1 | 11 | | -0.678464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.039446 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024898 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6996 % Double Excitation Contribution (+/-): 0.0520 % / 0.2483 % ||T1||/||T2|| : 18.2194 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 | 16 | | 0.209118 | | 3 2 | 1 1 | 11 | | 0.209118 | | 4 1 | 1 5 | 9 | | -0.952712 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014140 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014140 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013328 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.014895 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.014012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199699 Printed all double excitations greater than 0.010961 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.5853377597838971 Iter. 1: Coupled cluster CCSD energy : -123.5924616579196282 Iter. 2: Coupled cluster CCSD energy : -123.5974398470555400 Iter. 3: Coupled cluster CCSD energy : -123.5972756849272400 Iter. 4: Coupled cluster CCSD energy : -123.5972701131136660 Iter. 5: Coupled cluster CCSD energy : -123.5972696643918454 Iter. 6: Coupled cluster CCSD energy : -123.5972646546791225 Iter. 7: Coupled cluster CCSD energy : -123.5972647507599902 Iter. 8: Coupled cluster CCSD energy : -123.5972647863189735 Iter. 9: Coupled cluster CCSD energy : -123.5972647874595651 CCSD energy converged to within 0.10D-07 is -123.597264787460 Final 2-norm of the CC vector function: 7.92562178D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5853377598 Total CCSD energy: -123.5972647875 +--------------------------------------------+ ! 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: 3902 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 0.3523998504 9.5892877258 2 0.5523135576 15.0292164194 3 0.6326010357 17.2139498338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.244864937020935 @@ 1 2 -123.044951229889008 @@ 1 3 -122.964663751768654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0584 % Double Excitation Contribution : 3.9416 % ||T1||/||T2|| : 4.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.978388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.059952 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130643 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061290 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053796 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1713 % Double Excitation Contribution : 3.8287 % ||T1||/||T2|| : 5.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.974664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091278 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.062989 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.058647 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.062344 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.062989 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.058647 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.062344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8230 % Double Excitation Contribution : 83.1770 % ||T1||/||T2|| : 0.4497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.334286 | | 2 2 | 1 1 | 56 | | -0.161069 | | 3 3 | 1 1 | 61 | | 0.161069 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.496096 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.402730 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.496096 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.402730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.082032 Printed all double excitations greater than 0.182403 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3257945310 8.8653201569 2 0.4516988434 12.2913507737 3 0.7464591524 20.3121867939 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.271470256446278 @@ 1 2 -123.145565944105314 @@ 1 3 -122.850805635025637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2162 % Double Excitation Contribution (+/-): 0.0990 % / 0.6848 % ||T1||/||T2|| : 11.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048703 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033471 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026784 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5760 % Double Excitation Contribution (+/-): 0.0334 % / 0.3906 % ||T1||/||T2|| : 15.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.020254 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016298 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.030251 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.030251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5235 % Double Excitation Contribution (+/-): 0.4361 % / 1.0404 % ||T1||/||T2|| : 8.1687 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 | 56 | | 0.648134 | | 2 2 | 2 1 | 57 | | -0.217253 | | 3 3 | 1 1 | 61 | | 0.648121 | | 3 3 | 2 1 | 62 | | -0.217250 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.028497 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038704 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024302 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3054126588 8.3107012007 2 0.5754456848 15.6586736215 3 0.7663007762 20.8521048426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.291852128677846 @@ 2 2 -123.021819102644315 @@ 2 3 -122.830964011221880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3459 % Double Excitation Contribution : 4.6541 % ||T1||/||T2|| : 4.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.073123 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.133510 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.044724 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.082544 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4473 % Double Excitation Contribution : 7.5527 % ||T1||/||T2|| : 3.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.956649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.202833 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.109233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1360 % Double Excitation Contribution : 91.8640 % ||T1||/||T2|| : 0.2976 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 | 26 | | 0.259898 | | 2 1 | 3 5 | 23 | | -0.065533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.814515 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.465145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.057047 Printed all double excitations greater than 0.191691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2223259830 6.0497977443 2 0.5168457853 14.0640892424 3 0.7492124788 20.3871086146 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.374938804420850 @@ 2 2 -123.080419002111711 @@ 2 3 -122.848052308691891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5191 % Double Excitation Contribution (+/-): 0.0475 % / 0.4334 % ||T1||/||T2|| : 14.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958155 | | 2 1 | 2 5 | 22 | | -0.273034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018266 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036952 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021512 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.0641 % / 0.5254 % ||T1||/||T2|| : 12.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.264571 | | 2 1 | 2 5 | 22 | | 0.960641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022182 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.016364 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.033100 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025344 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022314 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2088 % Double Excitation Contribution (+/-): 0.2844 % / 69.5068 % ||T1||/||T2|| : 0.6579 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 | 26 | | -0.460641 | | 2 1 | 1 4 | 16 | | -0.274578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.737701 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.351049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.109925 Printed all double excitations greater than 0.167082 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3054126588 8.3107012007 2 0.5754456848 15.6586736215 3 0.7663007762 20.8521048426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.291852128677846 @@ 3 2 -123.021819102644344 @@ 3 3 -122.830964011221880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3459 % Double Excitation Contribution : 4.6541 % ||T1||/||T2|| : 4.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.073123 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.133510 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.044724 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.082544 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4473 % Double Excitation Contribution : 7.5527 % ||T1||/||T2|| : 3.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.956649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.202833 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.109233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.054964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1360 % Double Excitation Contribution : 91.8640 % ||T1||/||T2|| : 0.2976 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 | 28 | | 0.259898 | | 3 1 | 3 5 | 23 | | -0.065533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.814515 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.465145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.057047 Printed all double excitations greater than 0.191691 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2223259830 6.0497977443 2 0.5168457853 14.0640892424 3 0.7492124788 20.3871086146 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.374938804420836 @@ 3 2 -123.080419002111739 @@ 3 3 -122.848052308691891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5191 % Double Excitation Contribution (+/-): 0.0475 % / 0.4334 % ||T1||/||T2|| : 14.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958155 | | 3 1 | 2 5 | 22 | | -0.273034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018266 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036952 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021512 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.0641 % / 0.5254 % ||T1||/||T2|| : 12.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.264571 | | 3 1 | 2 5 | 22 | | 0.960641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022182 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.016364 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.033100 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025344 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022314 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2088 % Double Excitation Contribution (+/-): 0.2844 % / 69.5068 % ||T1||/||T2|| : 0.6579 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 | 28 | | -0.460641 | | 3 1 | 1 4 | 16 | | -0.274578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.737701 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.351049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.109925 Printed all double excitations greater than 0.167082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.6326008061 17.2139435876 2 0.7895790078 21.4855377440 3 0.8036738725 21.8690785249 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.964663981314075 @@ 4 2 -122.807685779708464 @@ 4 3 -122.793590914928672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2622 % Double Excitation Contribution : 88.7378 % ||T1||/||T2|| : 0.3563 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 | 16 | | -0.131785 | | 3 2 | 1 1 | 11 | | -0.131785 | | 4 1 | 1 5 | 9 | | 0.273512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.811813 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.329515 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.329515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.067118 Printed all double excitations greater than 0.188401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9376 % Double Excitation Contribution : 12.0624 % ||T1||/||T2|| : 2.7000 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 | 16 | | -0.641967 | | 3 2 | 1 1 | 11 | | 0.641967 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201973 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.201973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.187550 Printed all double excitations greater than 0.069462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2543 % Double Excitation Contribution : 7.7457 % ||T1||/||T2|| : 3.4511 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 | 16 | | 0.649570 | | 3 2 | 1 1 | 11 | | 0.649570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.182480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.6240258377 16.9806068270 2 0.7671581399 20.8754348943 3 0.8013454732 21.8057195570 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.973238949744072 @@ 4 2 -122.830106647571768 @@ 4 3 -122.795919314228357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1175 % Double Excitation Contribution (+/-): 0.3370 % / 85.5456 % ||T1||/||T2|| : 0.4054 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 | 16 | | -0.255929 | | 3 2 | 1 1 | 11 | | 0.255929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.808845 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307552 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.075146 Printed all double excitations greater than 0.185346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2330 % Double Excitation Contribution (+/-): 0.3039 % / 1.4631 % ||T1||/||T2|| : 7.4561 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 | 16 | | 0.642828 | | 3 2 | 1 1 | 11 | | 0.642828 | | 4 1 | 1 5 | 9 | | 0.264305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.054366 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.054366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution (+/-): 0.3094 % / 2.5035 % ||T1||/||T2|| : 5.8779 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 | 16 | | 0.668320 | | 3 2 | 1 1 | 11 | | -0.668320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.118253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.5972647874595651 Iter. 1: Coupled cluster CC3 energy : -123.6012933342416176 Iter. 2: Coupled cluster CC3 energy : -123.6013064252456672 Iter. 3: Coupled cluster CC3 energy : -123.6014844565154220 Iter. 4: Coupled cluster CC3 energy : -123.6014979507835108 Iter. 5: Coupled cluster CC3 energy : -123.6014955552290786 Iter. 6: Coupled cluster CC3 energy : -123.6014952798081765 Iter. 7: Coupled cluster CC3 energy : -123.6014952841218246 CC3 energy converged to within 0.10D-07 is -123.601495284122 Final 2-norm of the CC vector function: 2.83624650D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5972647875 Total CC3 energy: -123.6014952841 +--------------------------------------------+ ! 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: 3902 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= 0.632601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3505220181 9.5381893081 2 0.5506567145 14.9841314250 3 0.5999050604 16.3242470878 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.250973266038073 @@ 1 2 -123.050838569660300 @@ 1 3 -123.001590223731910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5462 % Double Excitation Contribution : 4.4538 % ||T1||/||T2|| : 4.6317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.068014 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136752 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062118 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058811 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7134 % Double Excitation Contribution : 4.2866 % ||T1||/||T2|| : 4.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091930 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072958 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059755 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065027 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072958 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059755 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9176 % Double Excitation Contribution : 87.0824 % ||T1||/||T2|| : 0.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.297820 | | 2 2 | 1 1 | 56 | | -0.135965 | | 3 3 | 1 1 | 61 | | 0.135965 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515168 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.403518 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515168 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.403518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.071882 Printed all double excitations greater than 0.186636 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= 0.599905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350563 9.539299 2 0.550682 14.984832 3 0.600239 16.333344 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= 0.600239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350562 9.539290 2 0.550682 14.984827 3 0.600237 16.333266 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.001258772931024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5514 % Double Excitation Contribution : 4.4486 % ||T1||/||T2|| : 4.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067925 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136681 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062126 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058769 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7169 % Double Excitation Contribution : 4.2831 % ||T1||/||T2|| : 4.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091918 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072911 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059721 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065018 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072911 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059721 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9446 % Double Excitation Contribution : 87.0554 % ||T1||/||T2|| : 0.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.298163 | | 2 2 | 1 1 | 56 | | -0.136076 | | 3 3 | 1 1 | 61 | | 0.136076 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.514939 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.403647 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.514939 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.403647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.071957 Printed all double excitations greater than 0.186607 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= 0.550682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350623 9.540927 2 0.550725 14.985990 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.050770276717785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5596 % Double Excitation Contribution : 4.4404 % ||T1||/||T2|| : 4.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.975908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067777 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136579 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062128 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058698 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7271 % Double Excitation Contribution : 4.2729 % ||T1||/||T2|| : 4.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091941 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072596 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059779 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.064970 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072596 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059779 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.064970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041342 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350843 9.546919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350843 9.546914 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 -123.250652648303543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5905 % Double Excitation Contribution : 4.4095 % ||T1||/||T2|| : 4.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.976066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067231 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136191 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062106 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058428 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041997 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.746459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3238543888 8.8125262025 2 0.4520446749 12.3007613290 3 0.7482439818 20.3607544728 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.277640895292620 @@ 1 2 -123.149450609214810 @@ 1 3 -122.853251302277670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1122 % / 0.7667 % ||T1||/||T2|| : 10.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050767 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034200 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029252 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5241 % Double Excitation Contribution (+/-): 0.0379 % / 0.4380 % ||T1||/||T2|| : 14.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021999 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016526 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031972 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.5824 % / 1.3795 % ||T1||/||T2|| : 7.0689 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 | 56 | | 0.647072 | | 2 2 | 2 1 | 57 | | -0.217383 | | 3 3 | 1 1 | 61 | | 0.647067 | | 3 3 | 2 1 | 62 | | -0.217381 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.034774 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.048637 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 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= 0.748244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323853 8.812484 2 0.452045 12.300759 3 0.748247 20.360842 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.853248097549212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1122 % / 0.7667 % ||T1||/||T2|| : 10.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050767 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034200 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029252 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5241 % Double Excitation Contribution (+/-): 0.0379 % / 0.4380 % ||T1||/||T2|| : 14.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.991987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021999 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016526 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031972 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.5824 % / 1.3795 % ||T1||/||T2|| : 7.0689 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 | 56 | | 0.647072 | | 2 2 | 2 1 | 57 | | -0.217383 | | 3 3 | 1 1 | 61 | | 0.647067 | | 3 3 | 2 1 | 62 | | -0.217381 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.034774 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.048637 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.048636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 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= 0.452045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324211 8.822218 2 0.452105 12.302390 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.149390743422927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1291 % Double Excitation Contribution (+/-): 0.1111 % / 0.7598 % ||T1||/||T2|| : 10.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050568 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034151 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029060 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5279 % Double Excitation Contribution (+/-): 0.0375 % / 0.4346 % ||T1||/||T2|| : 14.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021848 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016511 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031868 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324345 8.825876 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324345 8.825874 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 -123.277150387232723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1318 % Double Excitation Contribution (+/-): 0.1107 % / 0.7575 % ||T1||/||T2|| : 10.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.989322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050497 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034136 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028996 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018635 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.766301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038363284 8.2678070698 2 0.5731269047 15.5955764037 3 0.7230027108 19.6739045496 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.297658955694530 @@ 2 2 -123.028368379463643 @@ 2 3 -122.878492573277484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8956 % Double Excitation Contribution : 5.1044 % ||T1||/||T2|| : 4.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082310 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138143 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045472 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083723 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4026 % Double Excitation Contribution : 8.5974 % ||T1||/||T2|| : 3.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.951409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219764 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0877 % Double Excitation Contribution : 95.9123 % ||T1||/||T2|| : 0.2064 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 | 26 | | 0.176683 | | 2 1 | 1 5 | 21 | | -0.055020 | | 2 1 | 3 5 | 23 | | -0.061688 | | 2 1 | 4 5 | 24 | | -0.042273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852638 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040436 Printed all double excitations greater than 0.195870 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= 0.723003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303883 8.269072 2 0.573181 15.597047 3 0.723675 19.692194 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= 0.723675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303882 8.269054 2 0.573180 15.597025 3 0.723665 19.691915 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.877830684822925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9020 % Double Excitation Contribution : 5.0980 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082154 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138083 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045459 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083713 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4128 % Double Excitation Contribution : 8.5872 % ||T1||/||T2|| : 3.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.951460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219615 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1143 % Double Excitation Contribution : 95.8857 % ||T1||/||T2|| : 0.2071 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 | 26 | | 0.177342 | | 2 1 | 1 5 | 21 | | -0.055034 | | 2 1 | 3 5 | 23 | | -0.061758 | | 2 1 | 4 5 | 24 | | -0.042301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852120 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.040568 Printed all double excitations greater than 0.195842 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= 0.573180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304032 8.273127 2 0.573354 15.601766 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= 0.573354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304032 8.273122 2 0.573354 15.601761 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 -123.028141117158683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9240 % Double Excitation Contribution : 5.0760 % ||T1||/||T2|| : 4.3244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081672 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137869 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045415 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083687 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4660 % Double Excitation Contribution : 8.5340 % ||T1||/||T2|| : 3.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.951732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.218761 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.114875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191276 Printed all double excitations greater than 0.058426 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304269 8.279592 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304269 8.279587 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 -123.297226034177498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9574 % Double Excitation Contribution : 5.0426 % ||T1||/||T2|| : 4.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080905 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137569 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045361 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083643 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194892 Printed all double excitations greater than 0.044912 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.749212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217163318 6.0332082910 2 0.5155802206 14.0296514730 3 0.7060743717 19.2132610092 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.379778952295368 @@ 2 2 -123.085915063550118 @@ 2 3 -122.895420912418999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4715 % Double Excitation Contribution (+/-): 0.0520 % / 0.4765 % ||T1||/||T2|| : 13.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958161 | | 2 1 | 2 5 | 22 | | -0.272247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020660 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038078 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021978 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.0752 % / 0.5937 % ||T1||/||T2|| : 12.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.265172 | | 2 1 | 2 5 | 22 | | 0.960108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023250 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036212 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025814 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022804 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9082 % Double Excitation Contribution (+/-): 0.3100 % / 86.7818 % ||T1||/||T2|| : 0.3850 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 | 26 | | -0.335623 | | 2 1 | 1 4 | 16 | | -0.090663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.842122 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.071856 Printed all double excitations greater than 0.186646 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= 0.706074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221740 6.033865 2 0.515607 14.030370 3 0.706751 19.231663 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= 0.706751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221740 6.033855 2 0.515606 14.030359 3 0.706741 19.231407 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.894754041332320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4717 % Double Excitation Contribution (+/-): 0.0520 % / 0.4764 % ||T1||/||T2|| : 13.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958160 | | 2 1 | 2 5 | 22 | | -0.272251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020628 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038077 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021979 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3313 % Double Excitation Contribution (+/-): 0.0752 % / 0.5935 % ||T1||/||T2|| : 12.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.265139 | | 2 1 | 2 5 | 22 | | 0.960118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036183 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025816 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022799 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0179 % Double Excitation Contribution (+/-): 0.3093 % / 86.6728 % ||T1||/||T2|| : 0.3869 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 | 26 | | -0.337001 | | 2 1 | 1 4 | 16 | | -0.091484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.841274 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072161 Printed all double excitations greater than 0.186528 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= 0.515606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221880 6.037668 2 0.515769 14.034779 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= 0.515769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221880 6.037666 2 0.515769 14.034777 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 -123.085726702430890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4743 % Double Excitation Contribution (+/-): 0.0517 % / 0.4740 % ||T1||/||T2|| : 13.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958156 | | 2 1 | 2 5 | 22 | | -0.272306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020524 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038003 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021975 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.0744 % / 0.5895 % ||T1||/||T2|| : 12.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.265097 | | 2 1 | 2 5 | 22 | | 0.960153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023171 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036065 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025783 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022788 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016297 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222061 6.042601 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222061 6.042599 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 -123.379433867201598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.0514 % / 0.4709 % ||T1||/||T2|| : 13.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958175 | | 2 1 | 2 5 | 22 | | -0.272300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020356 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.037907 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021965 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.766301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038363284 8.2678070698 2 0.5731269047 15.5955764037 3 0.7230027108 19.6739045496 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.297658955694530 @@ 3 2 -123.028368379463643 @@ 3 3 -122.878492573277470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8956 % Double Excitation Contribution : 5.1044 % ||T1||/||T2|| : 4.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082310 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138143 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045472 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083723 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4026 % Double Excitation Contribution : 8.5974 % ||T1||/||T2|| : 3.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.951409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219764 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0877 % Double Excitation Contribution : 95.9123 % ||T1||/||T2|| : 0.2064 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 | 28 | | 0.176683 | | 3 1 | 1 5 | 21 | | -0.055020 | | 3 1 | 3 5 | 23 | | -0.061688 | | 3 1 | 4 5 | 24 | | -0.042273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852638 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040436 Printed all double excitations greater than 0.195870 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= 0.723003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303883 8.269072 2 0.573181 15.597047 3 0.723675 19.692194 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= 0.723675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303882 8.269054 2 0.573180 15.597025 3 0.723665 19.691915 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.877830684822925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9020 % Double Excitation Contribution : 5.0980 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082154 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138083 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045459 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083713 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4128 % Double Excitation Contribution : 8.5872 % ||T1||/||T2|| : 3.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.951460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219615 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191220 Printed all double excitations greater than 0.058608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1143 % Double Excitation Contribution : 95.8857 % ||T1||/||T2|| : 0.2071 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 | 28 | | 0.177342 | | 3 1 | 1 5 | 21 | | -0.055034 | | 3 1 | 3 5 | 23 | | -0.061758 | | 3 1 | 4 5 | 24 | | -0.042301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852120 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.040568 Printed all double excitations greater than 0.195842 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= 0.573180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304032 8.273127 2 0.573354 15.601766 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= 0.573354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304032 8.273122 2 0.573354 15.601761 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 -123.028141117158683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9240 % Double Excitation Contribution : 5.0760 % ||T1||/||T2|| : 4.3244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081672 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137869 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045415 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083687 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4660 % Double Excitation Contribution : 8.5340 % ||T1||/||T2|| : 3.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.951732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.218761 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.114875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191276 Printed all double excitations greater than 0.058426 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304269 8.279592 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304269 8.279587 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 -123.297226034177498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9574 % Double Excitation Contribution : 5.0426 % ||T1||/||T2|| : 4.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080905 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137569 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045361 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083643 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.194892 Printed all double excitations greater than 0.044912 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.749212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217163318 6.0332082910 2 0.5155802206 14.0296514730 3 0.7060743717 19.2132610092 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.379778952295368 @@ 3 2 -123.085915063550132 @@ 3 3 -122.895420912418999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4715 % Double Excitation Contribution (+/-): 0.0520 % / 0.4765 % ||T1||/||T2|| : 13.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958161 | | 3 1 | 2 5 | 22 | | -0.272247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020660 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038078 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021978 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.0752 % / 0.5937 % ||T1||/||T2|| : 12.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.265172 | | 3 1 | 2 5 | 22 | | 0.960108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023250 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036212 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025814 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022804 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9082 % Double Excitation Contribution (+/-): 0.3100 % / 86.7818 % ||T1||/||T2|| : 0.3850 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 | 28 | | -0.335623 | | 3 1 | 1 4 | 16 | | -0.090663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.842122 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.071856 Printed all double excitations greater than 0.186646 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= 0.706074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221740 6.033865 2 0.515607 14.030370 3 0.706751 19.231663 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= 0.706751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221740 6.033855 2 0.515606 14.030359 3 0.706741 19.231407 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.894754041332320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4717 % Double Excitation Contribution (+/-): 0.0520 % / 0.4764 % ||T1||/||T2|| : 13.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958160 | | 3 1 | 2 5 | 22 | | -0.272251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020628 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038077 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021979 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3313 % Double Excitation Contribution (+/-): 0.0752 % / 0.5935 % ||T1||/||T2|| : 12.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.265139 | | 3 1 | 2 5 | 22 | | 0.960118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036183 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025816 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022799 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0179 % Double Excitation Contribution (+/-): 0.3093 % / 86.6728 % ||T1||/||T2|| : 0.3869 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 | 28 | | -0.337001 | | 3 1 | 1 4 | 16 | | -0.091484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.841274 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.072161 Printed all double excitations greater than 0.186528 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= 0.515606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221880 6.037668 2 0.515769 14.034779 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= 0.515769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221880 6.037666 2 0.515769 14.034777 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 -123.085726702430890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4743 % Double Excitation Contribution (+/-): 0.0517 % / 0.4740 % ||T1||/||T2|| : 13.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958156 | | 3 1 | 2 5 | 22 | | -0.272306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020524 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038003 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021975 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.0744 % / 0.5895 % ||T1||/||T2|| : 12.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.265097 | | 3 1 | 2 5 | 22 | | 0.960153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023171 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036065 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025783 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022788 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016297 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222061 6.042601 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222061 6.042599 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 -123.379433867201598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4778 % Double Excitation Contribution (+/-): 0.0514 % / 0.4709 % ||T1||/||T2|| : 13.8017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958175 | | 3 1 | 2 5 | 22 | | -0.272300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020356 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.037907 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021965 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.803674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5980467947 16.2736811070 2 0.7872629503 21.4225146144 3 0.8038953302 21.8751046948 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.003448489388703 @@ 4 2 -122.814232333839740 @@ 4 3 -122.797599953915096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3111 % Double Excitation Contribution : 91.6889 % ||T1||/||T2|| : 0.3011 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 | 16 | | -0.109138 | | 3 2 | 1 1 | 11 | | -0.109138 | | 4 1 | 1 5 | 9 | | 0.238800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833591 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325194 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057658 Printed all double excitations greater than 0.191509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2253 % Double Excitation Contribution : 24.7747 % ||T1||/||T2|| : 1.7425 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 | 16 | | -0.595665 | | 3 2 | 1 1 | 11 | | 0.595665 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.319283 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.319283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.173465 Printed all double excitations greater than 0.099548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9688 % Double Excitation Contribution : 8.0312 % ||T1||/||T2|| : 3.3840 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 | 16 | | 0.650545 | | 3 2 | 1 1 | 11 | | 0.650545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056679 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= 0.803895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598044 16.273612 2 0.787263 21.422507 3 0.803895 21.875107 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.797599877465700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3111 % Double Excitation Contribution : 91.6889 % ||T1||/||T2|| : 0.3011 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 | 16 | | -0.109137 | | 3 2 | 1 1 | 11 | | -0.109137 | | 4 1 | 1 5 | 9 | | 0.238800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833592 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325194 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057658 Printed all double excitations greater than 0.191509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2253 % Double Excitation Contribution : 24.7747 % ||T1||/||T2|| : 1.7425 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 | 16 | | -0.595665 | | 3 2 | 1 1 | 11 | | 0.595665 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.319283 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.319283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.173465 Printed all double excitations greater than 0.099548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9688 % Double Excitation Contribution : 8.0312 % ||T1||/||T2|| : 3.3840 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 | 16 | | 0.650545 | | 3 2 | 1 1 | 11 | | 0.650545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056679 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= 0.787263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598236 16.278828 2 0.787292 21.423309 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.814203146682075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3174 % Double Excitation Contribution : 91.6826 % ||T1||/||T2|| : 0.3012 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 | 16 | | -0.109176 | | 3 2 | 1 1 | 11 | | -0.109176 | | 4 1 | 1 5 | 9 | | 0.238895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833525 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325234 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.057680 Printed all double excitations greater than 0.191502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3201 % Double Excitation Contribution : 24.6799 % ||T1||/||T2|| : 1.7470 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 | 16 | | -0.596032 | | 3 2 | 1 1 | 11 | | 0.596032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.318550 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.318550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.173574 Printed all double excitations greater than 0.099358 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600256 16.333788 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600236 16.333243 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.001259632016300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4508 % Double Excitation Contribution : 91.5492 % ||T1||/||T2|| : 0.3038 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 | 16 | | -0.109926 | | 3 2 | 1 1 | 11 | | -0.109926 | | 4 1 | 1 5 | 9 | | 0.240934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832034 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326118 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.058141 Printed all double excitations greater than 0.191363 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.801345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5867106352 15.9652085138 2 0.7678982670 20.8955747781 3 0.8009730117 21.7955843630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.014784648945849 @@ 4 2 -122.833597017101170 @@ 4 3 -122.800522272428751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6589 % Double Excitation Contribution (+/-): 0.4094 % / 89.9317 % ||T1||/||T2|| : 0.3270 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 | 16 | | -0.211575 | | 3 2 | 1 1 | 11 | | 0.211575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835838 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307330 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.062158 Printed all double excitations greater than 0.190096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3594 % Double Excitation Contribution (+/-): 0.3990 % / 2.2417 % ||T1||/||T2|| : 6.0720 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 | 16 | | 0.639390 | | 3 2 | 1 1 | 11 | | 0.639390 | | 4 1 | 1 5 | 9 | | 0.267139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075601 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0914 % Double Excitation Contribution (+/-): 0.4020 % / 2.5066 % ||T1||/||T2|| : 5.7776 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 | 16 | | 0.666757 | | 3 2 | 1 1 | 11 | | -0.666757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.106223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034109 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= 0.800973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586715 15.965334 2 0.767898 20.895559 3 0.800972 21.795568 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.800522883394024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6593 % Double Excitation Contribution (+/-): 0.4094 % / 89.9313 % ||T1||/||T2|| : 0.3270 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 | 16 | | -0.211579 | | 3 2 | 1 1 | 11 | | 0.211579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835836 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307329 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.062159 Printed all double excitations greater than 0.190095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3594 % Double Excitation Contribution (+/-): 0.3990 % / 2.2417 % ||T1||/||T2|| : 6.0720 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 | 16 | | 0.639390 | | 3 2 | 1 1 | 11 | | 0.639390 | | 4 1 | 1 5 | 9 | | 0.267139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075601 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0914 % Double Excitation Contribution (+/-): 0.4020 % / 2.5066 % ||T1||/||T2|| : 5.7776 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 | 16 | | 0.666757 | | 3 2 | 1 1 | 11 | | -0.666757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.106225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034109 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= 0.767898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587113 15.976148 2 0.767908 20.895826 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.833587774413616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6764 % Double Excitation Contribution (+/-): 0.4084 % / 89.9152 % ||T1||/||T2|| : 0.3273 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 | 16 | | -0.211768 | | 3 2 | 1 1 | 11 | | 0.211768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835638 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307473 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.062214 Printed all double excitations greater than 0.190077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3635 % Double Excitation Contribution (+/-): 0.3981 % / 2.2385 % ||T1||/||T2|| : 6.0769 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 | 16 | | 0.639419 | | 3 2 | 1 1 | 11 | | 0.639419 | | 4 1 | 1 5 | 9 | | 0.267100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075574 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589171 16.032162 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589151 16.031613 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.012344325156690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8213 % Double Excitation Contribution (+/-): 0.4039 % / 89.7748 % ||T1||/||T2|| : 0.3300 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 | 16 | | -0.213330 | | 3 2 | 1 1 | 11 | | 0.213330 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.834224 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.308257 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.308257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.062678 Printed all double excitations greater than 0.189925 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.3439704779 Total MP2 energy: -123.5838571030 Total CC2 energy: -123.5853377598 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3534749 | 9.61854 | 77578.780 | 97.82 | | ^1A1 | 2 | 0.5578814 | 15.18073 | 122440.815 | 98.50 | | ^1A1 | 3 | 0.7939323 | 21.60400 | 174248.007 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3244164 | 8.82782 | 71201.165 | 99.56 | | ^3A1 | 2 | 0.4472425 | 12.17009 | 98158.375 | 99.83 | | ^3A1 | 3 | 0.7489979 | 20.38127 | 164386.027 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3083455 | 8.39051 | 67674.017 | 97.65 | | ^1B1 | 2 | 0.5837454 | 15.88452 | 128117.305 | 97.88 | | ^1B1 | 3 | 0.7790862 | 21.20001 | 170989.650 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2183708 | 5.94217 | 47926.846 | 99.73 | | ^3B1 | 2 | 0.5144818 | 13.99976 | 112915.709 | 99.76 | | ^3B1 | 3 | 0.7643674 | 20.79949 | 167759.246 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3083455 | 8.39051 | 67674.017 | 97.65 | | ^1B2 | 2 | 0.5837454 | 15.88452 | 128117.305 | 97.88 | | ^1B2 | 3 | 0.7790862 | 21.20001 | 170989.650 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2183708 | 5.94217 | 47926.846 | 99.73 | | ^3B2 | 2 | 0.5144818 | 13.99976 | 112915.709 | 99.76 | | ^3B2 | 3 | 0.7643674 | 20.79949 | 167759.246 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7936231 | 21.59558 | 174180.144 | 96.63 | | ^1A2 | 2 | 0.7939323 | 21.60400 | 174247.995 | 95.52 | | ^1A2 | 3 | 0.8776578 | 23.88228 | 192623.621 | 89.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7683438 | 20.90770 | 168631.974 | 99.03 | | ^3A2 | 2 | 0.7915233 | 21.53844 | 173719.284 | 98.63 | | ^3A2 | 3 | 0.8454549 | 23.00600 | 185555.890 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2318628242 2 ^1A1 -123.0274563521 3 ^1A1 -122.7914054172 1 ^3A1 -123.2609213807 2 ^3A1 -123.1380952919 3 ^3A1 -122.8363399038 1 ^1B1 -123.2769922481 2 ^1B1 -123.0015923618 3 ^1B1 -122.8062515811 1 ^3B1 -123.3669669779 2 ^3B1 -123.0708559316 3 ^3B1 -122.8209703856 1 ^1B2 -123.2769922481 2 ^1B2 -123.0015923618 3 ^1B2 -122.8062515811 1 ^3B2 -123.3669669779 2 ^3B2 -123.0708559316 3 ^3B2 -122.8209703856 1 ^1A2 -122.7917146199 2 ^1A2 -122.7914054718 3 ^1A2 -122.7076799586 1 ^3A2 -122.8169939452 2 ^3A2 -122.7938144554 3 ^3A2 -122.7398829082 Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5853377598 Total CCSD energy: -123.5972647875 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3523999 | 9.58929 | 77342.827 | 96.06 | | ^1A1 | 2 | 0.5523136 | 15.02922 | 121218.813 | 96.17 | | ^1A1 | 3 | 0.6326010 | 17.21395 | 138839.878 | 16.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3257945 | 8.86532 | 71503.634 | 99.22 | | ^3A1 | 2 | 0.4516988 | 12.29135 | 99136.436 | 99.58 | | ^3A1 | 3 | 0.7464592 | 20.31219 | 163828.846 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3054127 | 8.31070 | 67030.330 | 95.35 | | ^1B1 | 2 | 0.5754457 | 15.65867 | 126295.728 | 92.45 | | ^1B1 | 3 | 0.7663008 | 20.85210 | 168183.579 | 8.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2223260 | 6.04980 | 48794.913 | 99.52 | | ^3B1 | 2 | 0.5168458 | 14.06409 | 113434.537 | 99.41 | | ^3B1 | 3 | 0.7492125 | 20.38711 | 164433.131 | 30.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3054127 | 8.31070 | 67030.330 | 95.35 | | ^1B2 | 2 | 0.5754457 | 15.65867 | 126295.728 | 92.45 | | ^1B2 | 3 | 0.7663008 | 20.85210 | 168183.579 | 8.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2223260 | 6.04980 | 48794.913 | 99.52 | | ^3B2 | 2 | 0.5168458 | 14.06409 | 113434.537 | 99.41 | | ^3B2 | 3 | 0.7492125 | 20.38711 | 164433.131 | 30.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6326008 | 17.21394 | 138839.827 | 11.26 | | ^1A2 | 2 | 0.7895790 | 21.48554 | 173292.560 | 87.94 | | ^1A2 | 3 | 0.8036739 | 21.86908 | 176386.025 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6240258 | 16.98061 | 136957.839 | 14.12 | | ^3A2 | 2 | 0.7671581 | 20.87543 | 168371.748 | 98.23 | | ^3A2 | 3 | 0.8013455 | 21.80572 | 175875.001 | 97.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2448649370 2 ^1A1 -123.0449512299 3 ^1A1 -122.9646637518 1 ^3A1 -123.2714702564 2 ^3A1 -123.1455659441 3 ^3A1 -122.8508056350 1 ^1B1 -123.2918521287 2 ^1B1 -123.0218191026 3 ^1B1 -122.8309640112 1 ^3B1 -123.3749388044 2 ^3B1 -123.0804190021 3 ^3B1 -122.8480523087 1 ^1B2 -123.2918521287 2 ^1B2 -123.0218191026 3 ^1B2 -122.8309640112 1 ^3B2 -123.3749388044 2 ^3B2 -123.0804190021 3 ^3B2 -122.8480523087 1 ^1A2 -122.9646639813 2 ^1A2 -122.8076857797 3 ^1A2 -122.7935909149 1 ^3A2 -122.9732389497 2 ^3A2 -122.8301066476 3 ^3A2 -122.7959193142 Total SCF energy: -123.3439704779 Total RSTAR energy: -123.5972647875 Total CC3 energy: -123.6014952841 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3508426 | 9.54691 | 77001.057 | 95.59 | | ^1A1 | 2 | 0.5507250 | 14.98599 | 120870.167 | 95.73 | | ^1A1 | 3 | 0.6002365 | 16.33327 | 131736.686 | 12.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3243449 | 8.82587 | 71185.476 | 99.13 | | ^3A1 | 2 | 0.4521045 | 12.30239 | 99225.476 | 99.53 | | ^3A1 | 3 | 0.7482472 | 20.36084 | 164221.274 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3042692 | 8.27959 | 66779.381 | 94.96 | | ^1B1 | 2 | 0.5733542 | 15.60176 | 125836.693 | 91.47 | | ^1B1 | 3 | 0.7236646 | 19.69192 | 158826.020 | 4.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2220614 | 6.04260 | 48736.847 | 99.48 | | ^3B1 | 2 | 0.5157686 | 14.03478 | 113198.118 | 99.34 | | ^3B1 | 3 | 0.7067412 | 19.23141 | 155111.772 | 13.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3042692 | 8.27959 | 66779.381 | 94.96 | | ^1B2 | 2 | 0.5733542 | 15.60176 | 125836.693 | 91.47 | | ^1B2 | 3 | 0.7236646 | 19.69192 | 158826.020 | 4.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2220614 | 6.04260 | 48736.847 | 99.48 | | ^3B2 | 2 | 0.5157686 | 14.03478 | 113198.118 | 99.34 | | ^3B2 | 3 | 0.7067412 | 19.23141 | 155111.772 | 13.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6002357 | 16.33324 | 131736.497 | 8.45 | | ^1A2 | 2 | 0.7872921 | 21.42331 | 172790.650 | 75.32 | | ^1A2 | 3 | 0.8038954 | 21.87511 | 176434.646 | 91.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5891510 | 16.03161 | 129303.688 | 9.82 | | ^3A2 | 2 | 0.7679075 | 20.89583 | 168536.216 | 97.36 | | ^3A2 | 3 | 0.8009724 | 21.79557 | 175793.121 | 97.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2506526483 2 ^1A1 -123.0507702767 3 ^1A1 -123.0012587729 1 ^3A1 -123.2771503872 2 ^3A1 -123.1493907434 3 ^3A1 -122.8532480975 1 ^1B1 -123.2972260342 2 ^1B1 -123.0281411172 3 ^1B1 -122.8778306848 1 ^3B1 -123.3794338672 2 ^3B1 -123.0857267024 3 ^3B1 -122.8947540413 1 ^1B2 -123.2972260342 2 ^1B2 -123.0281411172 3 ^1B2 -122.8778306848 1 ^3B2 -123.3794338672 2 ^3B2 -123.0857267024 3 ^3B2 -122.8947540413 1 ^1A2 -123.0012596320 2 ^1A2 -122.8142031467 3 ^1A2 -122.7975998775 1 ^3A2 -123.0123443252 2 ^3A2 -122.8335877744 3 ^3A2 -122.8005228834 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1278.156 167.990 Date and time (Linux) : Wed Oct 9 15:32:54 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 18 seconds Total wall time used in DALTON: 2 minutes 48 seconds Date and time (Linux) : Wed Oct 9 15:32:54 2019 Host name : nazare022.cluster