************************************************************************ *************** 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 16:42:08 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 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 0.78212099 Isotope 1 3 : 0.00000000 0.00000000 -2.11787901 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1178790115 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.066777 0.000000 1.000000 0.000000 IC 12.066777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41881.85 MHz ( 1.397028 cm-1) @ Nuclear repulsion energy : 9.310344827586 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.68545186 1.74224474 5.81150290 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: 0.05 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 -26.383119 -2.502174 -1.596850 -0.718359 -0.181687 -0.107011 Huckel EWMO eigenvalues for symmetry : 2 -0.736365 -0.123635 Huckel EWMO eigenvalues for symmetry : 3 -0.736365 -0.123635 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:42:08 2019 Host name : nazare076.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 12 @ 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 6 | 4 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 12 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 -106.856137811 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976526 @ MULPOP Li 0.73; F -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.923819657 7.66D-01 -6.77D-02 4 1 1 0 Virial theorem: -V/T = 2.012671 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.943824031 8.38D-02 -2.00D-02 4 1 1 0 Virial theorem: -V/T = 2.001199 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.944539716 1.60D-02 -7.16D-04 4 1 1 0 Virial theorem: -V/T = 2.000037 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.944599324 2.72D-03 -5.96D-05 4 1 1 0 Virial theorem: -V/T = 2.000087 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.944601247 4.04D-04 -1.92D-06 4 1 1 0 Virial theorem: -V/T = 2.000105 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.944601290 1.10D-04 -4.21D-08 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.944601292 1.79D-05 -2.24D-09 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.944601292 3.17D-06 -5.00D-11 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.944601292 4.06D-07 -7.82D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.944601291848 4.06D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11555602 -2.44195876 -1.37708947 -0.49330015 -0.00164092 0.08674947 0.15361497 0.29667459 0.36660262 0.53206217 0.77053977 1.69450972 2.45281177 4.15822233 4.15939286 8.39634999 2 B1 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169 4.15447233 3 B2 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169 4.15447233 4 A2 0.36660262 4.15822233 E(LUMO) : -0.00164092 au (symmetry 1) - E(HOMO) : -0.46837662 au (symmetry 2) ------------------------------------------ gap : 0.46673570 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.944601291848 @ Nuclear repulsion: 9.310344827586 @ Electronic energy: -116.254946119435 @ Final gradient norm: 0.000000406356 Date and time (Linux) : Wed Oct 9 16:42:08 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0004 1.0012 0.0697 0.0913 -0.1522 0.1087 -0.4378 2 Li :s 0.0011 0.0120 -0.0320 -0.0996 -0.0780 0.0653 -1.3339 3 Li :s -0.0002 -0.0034 -0.0013 0.0575 0.8852 -0.4364 1.5766 4 Li :pz 0.0008 -0.0067 -0.0399 -0.0718 -0.1899 0.4449 0.6626 5 Li :pz -0.0002 0.0029 0.0048 0.0586 -0.4185 -1.0847 -0.2924 6 Li :dxx -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357 7 Li :dyy -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357 8 Li :dzz 0.0001 -0.0035 -0.0058 0.0186 0.0256 0.0607 -0.1731 9 F :s 1.0005 -0.0007 0.0099 0.0064 0.0009 0.0099 0.0002 10 F :s 0.0035 0.0248 -0.9419 0.0896 -0.0236 0.1148 -0.0371 11 F :s -0.0021 -0.0005 -0.0329 -0.0210 -0.0204 -0.0695 0.0057 12 F :pz -0.0005 -0.0164 0.0363 0.9171 0.0270 0.0200 -0.0353 13 F :pz 0.0006 0.0052 0.0117 0.0788 0.0103 0.0861 0.0135 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2759 0.0000 -0.3040 -1.0897 0.4381 0.5673 -0.0000 2 Li :s 0.7752 0.0000 -0.7538 -4.3570 0.9269 1.4415 0.0000 3 Li :s -0.7788 -0.0000 0.4380 -0.2304 -0.1985 -0.2341 0.0000 4 Li :pz 0.7794 0.0000 -1.3279 -0.3058 0.1275 1.0876 0.0000 5 Li :pz -0.4860 -0.0000 0.4032 0.1552 -0.1608 -0.2848 -0.0000 6 Li :dxx 0.2639 -0.4999 0.2399 1.1662 -0.1183 -0.3012 -0.0214 7 Li :dyy 0.2639 0.4999 0.2399 1.1662 -0.1183 -0.3012 0.0214 8 Li :dzz -0.2791 -0.0000 -0.7634 1.0910 -0.2703 0.1981 -0.0000 9 F :s -0.0033 0.0000 -0.0722 -0.0097 -0.0343 0.7501 0.0000 10 F :s -0.1282 0.0000 0.1333 0.0641 -0.1614 3.0412 0.0000 11 F :s -0.0139 -0.0000 1.3219 0.1945 0.2144 -4.8114 -0.0000 12 F :pz 0.2026 -0.0000 0.0088 -0.0973 -1.3858 -0.1515 0.0000 13 F :pz 0.1067 0.0000 -0.2130 -0.3307 1.8236 0.4465 -0.0000 14 F :dxx 0.0015 -0.0033 -0.0283 -0.0023 -0.0130 0.1501 0.5003 15 F :dyy 0.0015 0.0033 -0.0283 -0.0023 -0.0130 0.1501 -0.5003 16 F :dzz -0.0021 -0.0000 -0.0222 -0.0059 -0.0037 0.1557 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799 2 Li :px 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367 3 Li :dxz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699 4 F :px -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531 5 F :px -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998 6 F :dxz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799 2 Li :py 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367 3 Li :dyz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699 4 F :py -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531 5 F :py -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998 6 F :dyz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0428 2 F :dxy -0.0065 1.0006 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:42:08 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1589262693217250 Iter. 1: Coupled cluster CC2 energy : -107.1586734887512051 Iter. 2: Coupled cluster CC2 energy : -107.1618365947137050 Iter. 3: Coupled cluster CC2 energy : -107.1631529583787739 Iter. 4: Coupled cluster CC2 energy : -107.1632317598228639 Iter. 5: Coupled cluster CC2 energy : -107.1632243508173445 Iter. 6: Coupled cluster CC2 energy : -107.1632376822669386 Iter. 7: Coupled cluster CC2 energy : -107.1632428857849675 Iter. 8: Coupled cluster CC2 energy : -107.1632416121855442 Iter. 9: Coupled cluster CC2 energy : -107.1632413540852724 Iter. 10: Coupled cluster CC2 energy : -107.1632413314659260 Iter. 11: Coupled cluster CC2 energy : -107.1632411299506344 Iter. 12: Coupled cluster CC2 energy : -107.1632410642041577 Iter. 13: Coupled cluster CC2 energy : -107.1632410944632312 Iter. 14: Coupled cluster CC2 energy : -107.1632410998051625 CC2 energy converged to within 0.10D-07 is -107.163241099805 Final 2-norm of the CC vector function: 5.41956372D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total MP2 energy: -107.1589262693 Total CC2 energy: -107.1632410998 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1993266299 5.4239535092 2 0.2602853510 7.0827246891 3 0.2673648900 7.2753687451 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.963914469916503 @@ 1 2 -106.902955748848001 @@ 1 3 -106.895876209840495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9697 % Double Excitation Contribution : 8.0303 % ||T1||/||T2|| : 3.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895282 | | 1 1 | 2 4 | 38 | | -0.287755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.097407 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.076232 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.073807 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078438 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092576 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.059575 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.073807 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078438 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092576 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.059575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191802 Printed all double excitations greater than 0.056676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8941 % Double Excitation Contribution : 7.1059 % ||T1||/||T2|| : 3.6156 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 | 49 | | 0.643535 | | 2 2 | 2 1 | 50 | | 0.212987 | | 3 3 | 1 1 | 54 | | -0.643535 | | 3 3 | 2 1 | 55 | | -0.212987 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.055309 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.055309 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059979 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.075470 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074045 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062594 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062594 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059979 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.075470 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.074045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3454 % Double Excitation Contribution : 8.6546 % ||T1||/||T2|| : 3.2488 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 | 49 | | 0.656582 | | 3 3 | 1 1 | 54 | | 0.656582 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.062254 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073452 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074133 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.106598 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.062455 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063366 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.062455 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063366 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.062254 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.073452 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191150 Printed all double excitations greater than 0.058837 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1982501097 5.3946599041 2 0.2545674745 6.9271333570 3 0.2588134054 7.0426710141 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.964990990128484 @@ 1 2 -106.908673625267554 @@ 1 3 -106.904427694366902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7612 % Double Excitation Contribution (+/-): 1.2110 % / 2.0278 % ||T1||/||T2|| : 5.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.912528 | | 1 1 | 2 4 | 38 | | -0.302955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.046770 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.039088 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.037301 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.039675 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043431 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047099 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.037301 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.039675 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043431 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5836 % Double Excitation Contribution (+/-): 1.0663 % / 1.3501 % ||T1||/||T2|| : 6.3549 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 | 49 | | 0.644457 | | 2 2 | 2 1 | 50 | | 0.244300 | | 3 3 | 1 1 | 54 | | 0.644457 | | 3 3 | 2 1 | 55 | | 0.244300 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035157 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.046383 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4185 % Double Excitation Contribution (+/-): 0.7259 % / 1.8556 % ||T1||/||T2|| : 6.1431 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 | 49 | | -0.653805 | | 2 2 | 2 1 | 50 | | -0.228075 | | 3 3 | 1 1 | 54 | | 0.653805 | | 3 3 | 2 1 | 55 | | 0.228075 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036340 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051885 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.032768 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.032229 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.032768 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.032229 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1925590869 5.2397992970 2 0.2682953256 7.3006871860 3 0.2835634990 7.7161553183 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.970682012895665 @@ 2 2 -106.894945774227423 @@ 2 3 -106.879677600839102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8522 % Double Excitation Contribution : 8.1478 % ||T1||/||T2|| : 3.3576 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 | 21 | | 0.893609 | | 1 2 | 2 1 | 22 | | -0.291203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.080520 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065634 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086913 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092855 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.102526 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063608 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.072795 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.077885 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089490 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.057380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2440 % Double Excitation Contribution : 7.7560 % ||T1||/||T2|| : 3.4487 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 | | 0.906027 | | 2 1 | 2 4 | 17 | | 0.303680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080616 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075845 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093559 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059837 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073304 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.072923 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091798 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059826 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.093204 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.076271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6461 % Double Excitation Contribution : 7.3539 % ||T1||/||T2|| : 3.5494 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 | 21 | | 0.255603 | | 1 2 | 2 1 | 22 | | 0.881095 | | 1 2 | 3 1 | 23 | | -0.246176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064921 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079529 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.074832 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099665 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063651 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.066706 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063980 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083675 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.057523 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.071013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921569009 5.2288552592 2 0.2671647991 7.2699239947 3 0.2799483531 7.6177821940 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.971084198898637 @@ 2 2 -106.896076300740546 @@ 2 3 -106.883292746746960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0723 % Double Excitation Contribution (+/-): 0.9218 % / 2.0059 % ||T1||/||T2|| : 5.7581 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 | 21 | | 0.912442 | | 1 2 | 2 1 | 22 | | -0.314140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.040893 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.040090 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042933 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037501 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052027 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037088 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.034798 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039695 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042231 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0595 % Double Excitation Contribution (+/-): 1.0099 % / 1.9306 % ||T1||/||T2|| : 5.7452 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 | | 0.923121 | | 2 1 | 2 4 | 17 | | 0.324387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035380 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036949 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043449 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047145 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037231 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.034428 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037063 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042929 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046661 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046818 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.039026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3402 % Double Excitation Contribution (+/-): 0.8337 % / 1.8260 % ||T1||/||T2|| : 6.0496 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 | 21 | | 0.277706 | | 1 2 | 2 1 | 22 | | 0.888205 | | 1 2 | 3 1 | 23 | | -0.263362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036839 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037132 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046525 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.033338 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037020 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041931 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.033205 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1925590869 5.2397992970 2 0.2682953256 7.3006871860 3 0.2835634990 7.7161553183 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.970682012895665 @@ 3 2 -106.894945774227423 @@ 3 3 -106.879677600839102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8522 % Double Excitation Contribution : 8.1478 % ||T1||/||T2|| : 3.3576 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 | 23 | | 0.893609 | | 1 3 | 2 1 | 24 | | -0.291203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089490 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.057380 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086913 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092855 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.102526 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063608 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.080520 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065634 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.072795 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.077885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2440 % Double Excitation Contribution : 7.7560 % ||T1||/||T2|| : 3.4487 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 | | 0.906027 | | 3 1 | 2 4 | 17 | | 0.303680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073304 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.072923 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091798 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059826 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080616 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075845 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093559 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059837 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.093204 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.076271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6461 % Double Excitation Contribution : 7.3539 % ||T1||/||T2|| : 3.5494 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 | 23 | | 0.255603 | | 1 3 | 2 1 | 24 | | 0.881095 | | 1 3 | 3 1 | 25 | | -0.246176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.071013 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064921 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.066706 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063980 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083675 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.057523 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079529 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.074832 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099665 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921569009 5.2288552592 2 0.2671647991 7.2699239947 3 0.2799483531 7.6177821940 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.971084198898637 @@ 3 2 -106.896076300740546 @@ 3 3 -106.883292746746960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0723 % Double Excitation Contribution (+/-): 0.9218 % / 2.0059 % ||T1||/||T2|| : 5.7581 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 | 23 | | 0.912442 | | 1 3 | 2 1 | 24 | | -0.314140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045653 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.040090 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042933 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052027 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.040893 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037088 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039695 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037501 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.034798 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0595 % Double Excitation Contribution (+/-): 1.0099 % / 1.9306 % ||T1||/||T2|| : 5.7452 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 | | 0.923121 | | 3 1 | 2 4 | 17 | | 0.324387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037231 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037063 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046661 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035380 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036949 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043449 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047145 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046818 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.039026 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.034428 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3402 % Double Excitation Contribution (+/-): 0.8337 % / 1.8260 % ||T1||/||T2|| : 6.0496 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 | 23 | | 0.277706 | | 1 3 | 2 1 | 24 | | 0.888205 | | 1 3 | 3 1 | 25 | | -0.263362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035757 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.033338 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041931 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036839 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037132 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046525 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.033205 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032618 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2602862308 7.0827486309 2 0.2618462956 7.1252001530 3 0.3599394188 9.7944498182 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.902954869002031 @@ 4 2 -106.901394804222960 @@ 4 3 -106.803301680971714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1247 % Double Excitation Contribution : 7.8753 % ||T1||/||T2|| : 3.4202 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 | 14 | | 0.640872 | | 2 3 | 2 1 | 15 | | 0.212107 | | 3 2 | 1 1 | 9 | | 0.640856 | | 3 2 | 2 1 | 10 | | 0.212101 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.062719 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060177 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072195 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.056718 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063889 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.056717 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063888 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062720 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060178 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191963 Printed all double excitations greater than 0.056126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4947 % Double Excitation Contribution : 7.5053 % ||T1||/||T2|| : 3.5105 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 | 14 | | -0.642770 | | 2 3 | 2 1 | 15 | | -0.210576 | | 3 2 | 1 1 | 9 | | 0.642821 | | 3 2 | 2 1 | 10 | | 0.210593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.055303 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.055661 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.058396 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071961 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.055656 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064109 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.055307 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.055661 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064114 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.055656 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.058391 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192348 Printed all double excitations greater than 0.054792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2352 % Double Excitation Contribution : 7.7648 % ||T1||/||T2|| : 3.4465 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 | 14 | | -0.210363 | | 2 3 | 2 1 | 15 | | 0.641459 | | 3 2 | 1 1 | 9 | | -0.210341 | | 3 2 | 2 1 | 10 | | 0.641392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.059507 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062672 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064584 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.070239 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.059512 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062679 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064589 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.070246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055731 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588136424 7.0426774628 2 0.2612938613 7.1101676518 3 0.3586852777 9.7603229012 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.904427457379043 @@ 4 2 -106.901947238494074 @@ 4 3 -106.804555822131590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4186 % Double Excitation Contribution (+/-): 0.7259 % / 1.8555 % ||T1||/||T2|| : 6.1431 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 | 14 | | 0.653798 | | 2 3 | 2 1 | 15 | | 0.228066 | | 3 2 | 1 1 | 9 | | 0.653816 | | 3 2 | 2 1 | 10 | | 0.228074 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036404 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032171 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032172 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2610 % Double Excitation Contribution (+/-): 0.7539 % / 1.9851 % ||T1||/||T2|| : 5.9590 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 | 14 | | 0.658492 | | 2 3 | 2 1 | 15 | | 0.217618 | | 3 2 | 1 1 | 9 | | -0.658421 | | 3 2 | 2 1 | 10 | | -0.217595 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037091 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2266 % Double Excitation Contribution (+/-): 0.8414 % / 1.9320 % ||T1||/||T2|| : 5.9209 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 | 14 | | -0.226980 | | 2 3 | 2 1 | 15 | | 0.652723 | | 3 2 | 1 1 | 9 | | -0.227029 | | 3 2 | 2 1 | 10 | | 0.652877 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035109 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1632410998051625 Iter. 1: Coupled cluster CCSD energy : -107.1551316952704695 Iter. 2: Coupled cluster CCSD energy : -107.1573963321910696 Iter. 3: Coupled cluster CCSD energy : -107.1587991903757313 Iter. 4: Coupled cluster CCSD energy : -107.1586818715243652 Iter. 5: Coupled cluster CCSD energy : -107.1586284379864082 Iter. 6: Coupled cluster CCSD energy : -107.1585985368683112 Iter. 7: Coupled cluster CCSD energy : -107.1585856782402573 Iter. 8: Coupled cluster CCSD energy : -107.1585823954428633 Iter. 9: Coupled cluster CCSD energy : -107.1585831821099788 Iter. 10: Coupled cluster CCSD energy : -107.1585833628583515 Iter. 11: Coupled cluster CCSD energy : -107.1585835254544321 Iter. 12: Coupled cluster CCSD energy : -107.1585835263305455 CCSD energy converged to within 0.10D-07 is -107.158583526331 Final 2-norm of the CC vector function: 2.09486192D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1632410998 Total CCSD energy: -107.1585835263 +--------------------------------------------+ ! 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: 3130 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 0.2399327095 6.5289011440 2 0.2885428542 7.8516504668 3 0.3079252934 8.3790734662 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.918650816784478 @@ 1 2 -106.870040672126592 @@ 1 3 -106.850658232947268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4552 % Double Excitation Contribution : 4.5448 % ||T1||/||T2|| : 4.5829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.892157 | | 1 1 | 2 4 | 38 | | -0.340379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.064852 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070664 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.047613 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066244 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050522 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.047613 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066244 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3971 % Double Excitation Contribution : 4.6029 % ||T1||/||T2|| : 4.5525 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 | 49 | | 0.633341 | | 2 2 | 2 1 | 50 | | 0.257502 | | 3 3 | 1 1 | 54 | | -0.633341 | | 3 3 | 2 1 | 55 | | -0.257502 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.055677 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064631 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.045115 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.055677 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064631 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.045115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1724 % Double Excitation Contribution : 4.8276 % ||T1||/||T2|| : 4.4401 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 | 49 | | 0.664404 | | 3 3 | 1 1 | 54 | | 0.664404 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.050820 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062212 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046848 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.058131 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047449 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047449 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.050820 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062212 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.046848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043944 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2372004124 6.4545515578 2 0.2788634333 7.5882600255 3 0.2850505406 7.7566197806 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.921383113885582 @@ 1 2 -106.879720093034948 @@ 1 3 -106.873532985689749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.4993 % / 1.1187 % ||T1||/||T2|| : 7.7978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.893229 | | 1 1 | 2 4 | 38 | | -0.353859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.029783 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035306 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027718 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033277 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027718 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6634 % Double Excitation Contribution (+/-): 0.5176 % / 0.8190 % ||T1||/||T2|| : 8.5918 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 | 49 | | 0.619865 | | 2 2 | 2 1 | 50 | | 0.290516 | | 3 3 | 1 1 | 54 | | 0.619865 | | 3 3 | 2 1 | 55 | | 0.290516 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025592 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.024086 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5620 % Double Excitation Contribution (+/-): 0.3118 % / 1.1262 % ||T1||/||T2|| : 8.2790 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 | 49 | | -0.635004 | | 2 2 | 2 1 | 50 | | -0.275245 | | 3 3 | 1 1 | 54 | | 0.635004 | | 3 3 | 2 1 | 55 | | 0.275245 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026855 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.028486 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025567 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025567 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023983 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2261860354 6.1548351121 2 0.3033331737 8.2541155323 3 0.3130044374 8.5172840052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.932397490935031 @@ 2 2 -106.855250352663290 @@ 2 3 -106.845579088943083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1492 % Double Excitation Contribution : 4.8508 % ||T1||/||T2|| : 4.4289 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 | 21 | | 0.893211 | | 1 2 | 2 1 | 22 | | -0.333804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.051477 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053230 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.050022 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.061461 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084367 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064017 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.048597 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066097 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4537 % Double Excitation Contribution : 4.5463 % ||T1||/||T2|| : 4.5821 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 | | 0.890938 | | 2 1 | 2 4 | 17 | | 0.376062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.044736 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.048583 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.067681 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050509 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.045350 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065167 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049827 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.061179 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5656 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 | 21 | | 0.294606 | | 1 2 | 2 1 | 22 | | 0.865446 | | 1 2 | 3 1 | 23 | | -0.296695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052106 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.047605 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.053286 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081300 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063547 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061023 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.048825 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.044307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2237152389 6.0876013200 2 0.3007851712 8.1847808590 3 0.3082456886 8.3877918648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.934868287405720 @@ 2 2 -106.857798355099874 @@ 2 3 -106.850337837686752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4221 % Double Excitation Contribution (+/-): 0.3920 % / 1.1858 % ||T1||/||T2|| : 7.8979 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 | 21 | | 0.895196 | | 1 2 | 2 1 | 22 | | -0.364682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.025586 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026722 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.028881 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041478 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031933 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027566 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4785 % Double Excitation Contribution (+/-): 0.4233 % / 1.0982 % ||T1||/||T2|| : 8.0452 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 | | 0.892911 | | 2 1 | 2 4 | 17 | | 0.399820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025689 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033061 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025057 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027386 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032834 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025016 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.030192 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.3607 % / 1.1190 % ||T1||/||T2|| : 8.1598 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 | 21 | | 0.330257 | | 1 2 | 2 1 | 22 | | 0.855256 | | 1 2 | 3 1 | 23 | | -0.312813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025829 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.025919 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037476 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030945 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2261860354 6.1548351121 2 0.3033331737 8.2541155323 3 0.3130044374 8.5172840052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.932397490935017 @@ 3 2 -106.855250352663290 @@ 3 3 -106.845579088943069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1492 % Double Excitation Contribution : 4.8508 % ||T1||/||T2|| : 4.4289 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 | 23 | | 0.893211 | | 1 3 | 2 1 | 24 | | -0.333804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066097 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.049135 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.050022 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.061461 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084367 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064017 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.051477 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053230 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.048597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4537 % Double Excitation Contribution : 4.5463 % ||T1||/||T2|| : 4.5821 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 | | 0.890938 | | 3 1 | 2 4 | 17 | | 0.376062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.045350 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065167 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049827 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.044736 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.048583 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.067681 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050509 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.061179 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5656 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 | 23 | | 0.294606 | | 1 3 | 2 1 | 24 | | 0.865446 | | 1 3 | 3 1 | 25 | | -0.296695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.044307 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052106 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061023 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.048825 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.047605 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.053286 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081300 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2237152389 6.0876013200 2 0.3007851712 8.1847808590 3 0.3082456886 8.3877918648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.934868287405720 @@ 3 2 -106.857798355099874 @@ 3 3 -106.850337837686752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4221 % Double Excitation Contribution (+/-): 0.3920 % / 1.1858 % ||T1||/||T2|| : 7.8979 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 | 23 | | 0.895196 | | 1 3 | 2 1 | 24 | | -0.364682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033356 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.028881 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041478 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031933 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.025586 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026722 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4785 % Double Excitation Contribution (+/-): 0.4233 % / 1.0982 % ||T1||/||T2|| : 8.0452 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 | | 0.892911 | | 3 1 | 2 4 | 17 | | 0.399820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032834 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025016 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025689 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033061 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025057 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.030192 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034910 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.3607 % / 1.1190 % ||T1||/||T2|| : 8.1598 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 | 23 | | 0.330257 | | 1 3 | 2 1 | 24 | | 0.855256 | | 1 3 | 3 1 | 25 | | -0.312813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025829 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030520 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.025919 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037476 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2885430313 7.8516552854 2 0.2899044554 7.8887015195 3 0.3902936142 10.6204294905 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.870040495044577 @@ 4 2 -106.868679070951870 @@ 4 3 -106.768289912137007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0667 % Double Excitation Contribution : 4.9333 % ||T1||/||T2|| : 4.3898 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 | 14 | | 0.632246 | | 2 3 | 2 1 | 15 | | 0.257049 | | 3 2 | 1 1 | 9 | | 0.632246 | | 3 2 | 2 1 | 10 | | 0.257049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.044775 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059129 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044775 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047919 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047919 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3539 % Double Excitation Contribution : 4.6461 % ||T1||/||T2|| : 4.5303 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 | 14 | | -0.633511 | | 2 3 | 2 1 | 15 | | -0.256746 | | 3 2 | 1 1 | 9 | | 0.633509 | | 3 2 | 2 1 | 10 | | 0.256745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.044594 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058302 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044594 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047702 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047702 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1789 % Double Excitation Contribution : 4.8211 % ||T1||/||T2|| : 4.4432 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 | 14 | | -0.269622 | | 2 3 | 2 1 | 15 | | 0.628444 | | 3 2 | 1 1 | 9 | | -0.269614 | | 3 2 | 2 1 | 10 | | 0.628425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048377 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.045567 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059148 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048379 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.045568 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043914 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2850455078 7.7564828295 2 0.2893016139 7.8722973681 3 0.3883762211 10.5682545691 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.873538018552452 @@ 4 2 -106.869281912441139 @@ 4 3 -106.770207305275235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.3118 % / 1.1262 % ||T1||/||T2|| : 8.2788 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 | 14 | | 0.635004 | | 2 3 | 2 1 | 15 | | 0.275241 | | 3 2 | 1 1 | 9 | | 0.635003 | | 3 2 | 2 1 | 10 | | 0.275241 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029118 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4760 % Double Excitation Contribution (+/-): 0.3241 % / 1.1999 % ||T1||/||T2|| : 8.0385 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 | 14 | | 0.642829 | | 2 3 | 2 1 | 15 | | 0.262522 | | 3 2 | 1 1 | 9 | | -0.642828 | | 3 2 | 2 1 | 10 | | -0.262522 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029942 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.3666 % / 1.1762 % ||T1||/||T2|| : 7.9884 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 | 14 | | -0.291084 | | 2 3 | 2 1 | 15 | | 0.629379 | | 3 2 | 1 1 | 9 | | -0.291085 | | 3 2 | 2 1 | 10 | | 0.629381 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028831 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024842 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1585835263305455 Iter. 1: Coupled cluster CC3 energy : -107.1626509581068802 Iter. 2: Coupled cluster CC3 energy : -107.1621232639535748 Iter. 3: Coupled cluster CC3 energy : -107.1622501329924120 Iter. 4: Coupled cluster CC3 energy : -107.1622977598299400 Iter. 5: Coupled cluster CC3 energy : -107.1623096890922966 Iter. 6: Coupled cluster CC3 energy : -107.1623089110941720 Iter. 7: Coupled cluster CC3 energy : -107.1623086563119926 Iter. 8: Coupled cluster CC3 energy : -107.1623086580663369 CC3 energy converged to within 0.10D-07 is -107.162308658066 Final 2-norm of the CC vector function: 8.54926800D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1585835263 Total CC3 energy: -107.1623086581 +--------------------------------------------+ ! 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: 3130 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= 0.307925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2360715614 6.4238339579 2 0.2891375459 7.8678328506 3 0.3044130072 8.2834992976 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.926237096679841 @@ 1 2 -106.873171112181709 @@ 1 3 -106.857895650858396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5913 % Double Excitation Contribution : 9.4087 % ||T1||/||T2|| : 3.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.871932 | | 1 1 | 2 4 | 38 | | -0.320812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.102130 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070991 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080671 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.089210 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103421 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080671 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.089210 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190359 Printed all double excitations greater than 0.061347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2396 % Double Excitation Contribution : 7.7604 % ||T1||/||T2|| : 3.4476 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 | 49 | | 0.621176 | | 2 2 | 2 1 | 50 | | 0.256871 | | 3 3 | 1 1 | 54 | | -0.621176 | | 3 3 | 2 1 | 55 | | -0.256871 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083680 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084414 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062252 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062252 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083680 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192083 Printed all double excitations greater than 0.055715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2365 % Double Excitation Contribution : 9.7635 % ||T1||/||T2|| : 3.0401 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 | 49 | | 0.646012 | | 3 3 | 1 1 | 54 | | 0.646012 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082061 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084230 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.111494 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074049 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.071162 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074049 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.071162 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082061 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062493 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= 0.304413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236088 6.424294 2 0.289147 7.868087 3 0.304428 8.283917 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.857880292300464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6090 % Double Excitation Contribution : 9.3910 % ||T1||/||T2|| : 3.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.872018 | | 1 1 | 2 4 | 38 | | -0.320839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.102026 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071001 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080524 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.089084 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103328 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080524 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.089084 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190378 Printed all double excitations greater than 0.061290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2483 % Double Excitation Contribution : 7.7517 % ||T1||/||T2|| : 3.4497 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 | 49 | | 0.621217 | | 2 2 | 2 1 | 50 | | 0.256859 | | 3 3 | 1 1 | 54 | | -0.621217 | | 3 3 | 2 1 | 55 | | -0.256859 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083614 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084380 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062209 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062209 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083614 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192092 Printed all double excitations greater than 0.055684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2540 % Double Excitation Contribution : 9.7460 % ||T1||/||T2|| : 3.0431 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 | 49 | | 0.646076 | | 3 3 | 1 1 | 54 | | 0.646076 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081975 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084176 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.111315 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073949 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.071102 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073949 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.071102 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081975 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190004 Printed all double excitations greater than 0.062437 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= 0.289147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236171 6.426535 2 0.289166 7.868602 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.873142828270844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6838 % Double Excitation Contribution : 9.3162 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.872376 | | 1 1 | 2 4 | 38 | | -0.321006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.101589 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071048 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.079896 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.088532 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102925 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.079896 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.088532 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2860 % Double Excitation Contribution : 7.7140 % ||T1||/||T2|| : 3.4588 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 | 49 | | 0.621372 | | 2 2 | 2 1 | 50 | | 0.256851 | | 3 3 | 1 1 | 54 | | -0.621372 | | 3 3 | 2 1 | 55 | | -0.256851 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083309 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084203 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062015 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062015 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083309 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192131 Printed all double excitations greater than 0.055548 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236436 6.433754 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236436 6.433747 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 -106.925872804716093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9265 % Double Excitation Contribution : 9.0735 % ||T1||/||T2|| : 3.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.873359 | | 1 1 | 2 4 | 38 | | -0.322026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.100134 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.071176 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077837 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086718 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101583 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077837 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086718 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190711 Printed all double excitations greater than 0.060245 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.285051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2343243463 6.3762898167 2 0.2813717578 7.6565150068 3 0.2866831442 7.8010451839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.927984311774850 @@ 1 2 -106.880936900284766 @@ 1 3 -106.875625513844682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2228 % Double Excitation Contribution (+/-): 1.4238 % / 2.3534 % ||T1||/||T2|| : 5.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889552 | | 1 1 | 2 4 | 38 | | -0.338359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047405 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040455 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042016 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044825 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046735 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052400 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040455 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042016 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044825 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046735 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 1.1677 % / 1.2990 % ||T1||/||T2|| : 6.2881 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 | 49 | | 0.618402 | | 2 2 | 2 1 | 50 | | 0.288599 | | 3 3 | 1 1 | 54 | | 0.618402 | | 3 3 | 2 1 | 55 | | 0.288599 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034768 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047270 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035065 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032063 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035065 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032063 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3579 % Double Excitation Contribution (+/-): 0.5956 % / 2.0464 % ||T1||/||T2|| : 6.0704 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 | 49 | | -0.630987 | | 2 2 | 2 1 | 50 | | -0.274276 | | 3 3 | 1 1 | 54 | | 0.630987 | | 3 3 | 2 1 | 55 | | 0.274276 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036407 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051572 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038249 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036484 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038249 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036484 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032509 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= 0.286683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234311 6.375914 2 0.281384 7.656835 3 0.286695 7.801372 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.875613516571647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2190 % Double Excitation Contribution (+/-): 1.4254 % / 2.3556 % ||T1||/||T2|| : 5.0446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889539 | | 1 1 | 2 4 | 38 | | -0.338357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047431 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040489 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042046 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044854 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046756 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052421 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040489 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042046 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044854 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046756 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5333 % Double Excitation Contribution (+/-): 1.1677 % / 1.2990 % ||T1||/||T2|| : 6.2881 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 | 49 | | 0.618404 | | 2 2 | 2 1 | 50 | | 0.288601 | | 3 3 | 1 1 | 54 | | 0.618404 | | 3 3 | 2 1 | 55 | | 0.288601 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034768 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047271 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035066 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032063 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035066 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032063 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3579 % Double Excitation Contribution (+/-): 0.5956 % / 2.0464 % ||T1||/||T2|| : 6.0704 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 | 49 | | -0.630987 | | 2 2 | 2 1 | 50 | | -0.274276 | | 3 3 | 1 1 | 54 | | 0.630987 | | 3 3 | 2 1 | 55 | | 0.274276 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036407 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.051572 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038249 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036484 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038249 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036484 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032509 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= 0.281384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234352 6.377036 2 0.281376 7.656618 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.880933116887476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2307 % Double Excitation Contribution (+/-): 1.4207 % / 2.3487 % ||T1||/||T2|| : 5.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889606 | | 1 1 | 2 4 | 38 | | -0.338345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047343 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040385 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041960 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044763 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046691 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052353 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040385 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041960 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044763 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046691 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5368 % Double Excitation Contribution (+/-): 1.1658 % / 1.2975 % ||T1||/||T2|| : 6.2926 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 | 49 | | 0.618420 | | 2 2 | 2 1 | 50 | | 0.288588 | | 3 3 | 1 1 | 54 | | 0.618420 | | 3 3 | 2 1 | 55 | | 0.288588 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034743 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.047206 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035028 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.032042 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035028 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.032042 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031389 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234541 6.382195 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234543 6.382247 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.927765379550266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3359 % Double Excitation Contribution (+/-): 1.3714 % / 2.2927 % ||T1||/||T2|| : 5.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889882 | | 1 1 | 2 4 | 38 | | -0.338997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.046724 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039454 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041030 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043937 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046024 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051721 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039454 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041030 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043937 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046024 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038284 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.313004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246531972 6.1131244637 2 0.3021573177 8.2221188633 3 0.3145108987 8.5582769039 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.937655460841938 @@ 2 2 -106.860151340384533 @@ 2 3 -106.847797759322816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8119 % Double Excitation Contribution : 9.1881 % ||T1||/||T2|| : 3.1438 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 | 21 | | 0.873230 | | 1 2 | 2 1 | 22 | | -0.321123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.084076 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083838 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095805 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115613 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062996 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077310 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086393 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3942 % Double Excitation Contribution : 8.6058 % ||T1||/||T2|| : 3.2588 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 | | 0.870336 | | 2 1 | 2 4 | 17 | | 0.371880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079587 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084024 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099724 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075442 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081583 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097604 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091747 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191201 Printed all double excitations greater than 0.058671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8338 % Double Excitation Contribution : 8.1662 % ||T1||/||T2|| : 3.3534 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 | 21 | | 0.281689 | | 1 2 | 2 1 | 22 | | 0.851516 | | 1 2 | 3 1 | 23 | | -0.288053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.077344 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082415 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107702 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063077 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.068427 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072041 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.088030 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.069726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057153 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= 0.314511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224648 6.112978 2 0.302151 8.221956 3 0.314511 8.558267 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.847798122353950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8058 % Double Excitation Contribution : 9.1942 % ||T1||/||T2|| : 3.1427 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 | 21 | | 0.873201 | | 1 2 | 2 1 | 22 | | -0.321104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.084114 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083886 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095845 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115646 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062999 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077360 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086434 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3888 % Double Excitation Contribution : 8.6112 % ||T1||/||T2|| : 3.2577 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 | | 0.870305 | | 2 1 | 2 4 | 17 | | 0.371879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079630 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084063 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099753 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075487 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081622 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097634 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091782 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8337 % Double Excitation Contribution : 8.1663 % ||T1||/||T2|| : 3.3534 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 | 21 | | 0.281677 | | 1 2 | 2 1 | 22 | | 0.851520 | | 1 2 | 3 1 | 23 | | -0.288052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.077343 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082414 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107701 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063077 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.068426 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072040 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.088029 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.069725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057153 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= 0.302151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224689 6.114098 2 0.302184 8.222850 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.860124485500279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8555 % Double Excitation Contribution : 9.1445 % ||T1||/||T2|| : 3.1521 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 | 21 | | 0.873453 | | 1 2 | 2 1 | 22 | | -0.321183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.083798 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083518 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095518 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.115392 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063027 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.076928 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086056 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.099172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4336 % Double Excitation Contribution : 8.5664 % ||T1||/||T2|| : 3.2670 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 | | 0.870549 | | 2 1 | 2 4 | 17 | | 0.371911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079257 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083721 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099498 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075086 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081270 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097375 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091503 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191242 Printed all double excitations greater than 0.058537 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224937 6.120854 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224937 6.120844 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 -106.937371790059657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1427 % Double Excitation Contribution : 8.8573 % ||T1||/||T2|| : 3.2078 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 | 21 | | 0.874752 | | 1 2 | 2 1 | 22 | | -0.322023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.081961 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.081390 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.093615 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113920 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063197 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074330 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083750 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.308246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231892773 6.0732891763 2 0.3004100775 8.1745740400 3 0.3102805521 8.4431633165 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.939119380760246 @@ 2 2 -106.861898580545940 @@ 2 3 -106.852028105950779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7161 % Double Excitation Contribution (+/-): 0.9491 % / 2.3348 % ||T1||/||T2|| : 5.4270 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 | 21 | | 0.891170 | | 1 2 | 2 1 | 22 | | -0.351111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042557 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041131 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047113 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037942 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.058014 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036405 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039494 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040172 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044157 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044970 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution (+/-): 0.9985 % / 2.1509 % ||T1||/||T2|| : 5.5455 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 | | 0.886345 | | 2 1 | 2 4 | 17 | | 0.397166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036380 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040594 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041680 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049684 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036098 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038266 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038833 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041410 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044136 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049629 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046365 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution (+/-): 0.7995 % / 2.0507 % ||T1||/||T2|| : 5.8383 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 | 21 | | 0.312388 | | 1 2 | 2 1 | 22 | | 0.855458 | | 1 2 | 3 1 | 23 | | -0.306586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036154 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.040642 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050831 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034501 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035995 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036883 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044485 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 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= 0.310281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223208 6.073792 2 0.300402 8.174358 3 0.310297 8.443620 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.852011322508758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7161 % Double Excitation Contribution (+/-): 0.9491 % / 2.3348 % ||T1||/||T2|| : 5.4270 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 | 21 | | 0.891168 | | 1 2 | 2 1 | 22 | | -0.351118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042556 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041131 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047112 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037942 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.058014 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036405 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039494 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040171 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044157 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044970 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8476 % Double Excitation Contribution (+/-): 0.9996 % / 2.1528 % ||T1||/||T2|| : 5.5427 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 | | 0.886330 | | 2 1 | 2 4 | 17 | | 0.397162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036414 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040626 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041702 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049708 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036131 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038298 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038859 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041439 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044158 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049650 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046387 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution (+/-): 0.7995 % / 2.0507 % ||T1||/||T2|| : 5.8383 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 | 21 | | 0.312399 | | 1 2 | 2 1 | 22 | | 0.855454 | | 1 2 | 3 1 | 23 | | -0.306588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.036154 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.040642 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050831 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034501 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035995 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036883 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044484 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.035314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 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= 0.300402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223210 6.073848 2 0.300426 8.175010 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.861882559321202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution (+/-): 0.9444 % / 2.3261 % ||T1||/||T2|| : 5.4384 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 | 21 | | 0.891230 | | 1 2 | 2 1 | 22 | | -0.351144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.042451 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041005 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046998 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.037831 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057929 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036247 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039350 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040032 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044029 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044871 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8627 % Double Excitation Contribution (+/-): 0.9941 % / 2.1432 % ||T1||/||T2|| : 5.5565 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 | | 0.886422 | | 2 1 | 2 4 | 17 | | 0.397150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036249 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040485 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041590 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049603 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.035957 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038132 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038704 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041292 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044046 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049540 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046266 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035425 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223406 6.079186 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223408 6.079231 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.938901005797860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 0.9010 % / 2.2472 % ||T1||/||T2|| : 5.5465 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 | 21 | | 0.891569 | | 1 2 | 2 1 | 22 | | -0.351930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.041466 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039841 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045932 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.036849 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057117 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.038032 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038721 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042851 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043914 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.313004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246531972 6.1131244637 2 0.3021573177 8.2221188633 3 0.3145108987 8.5582769039 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.937655460841924 @@ 3 2 -106.860151340384547 @@ 3 3 -106.847797759322816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8119 % Double Excitation Contribution : 9.1881 % ||T1||/||T2|| : 3.1438 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 | 23 | | 0.873230 | | 1 3 | 2 1 | 24 | | -0.321123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099416 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083838 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095805 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115613 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062996 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.084076 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077310 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3942 % Double Excitation Contribution : 8.6058 % ||T1||/||T2|| : 3.2588 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 | | 0.870336 | | 3 1 | 2 4 | 17 | | 0.371880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075442 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081583 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097604 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079587 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084024 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099724 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091747 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191201 Printed all double excitations greater than 0.058671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8338 % Double Excitation Contribution : 8.1662 % ||T1||/||T2|| : 3.3534 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 | 23 | | 0.281689 | | 1 3 | 2 1 | 24 | | 0.851516 | | 1 3 | 3 1 | 25 | | -0.288053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.069726 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.068427 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072041 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.088030 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.077344 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082415 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107702 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057153 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= 0.314511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224648 6.112978 2 0.302151 8.221956 3 0.314511 8.558267 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.847798122353950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8058 % Double Excitation Contribution : 9.1942 % ||T1||/||T2|| : 3.1427 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 | 23 | | 0.873201 | | 1 3 | 2 1 | 24 | | -0.321104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099448 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083886 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095845 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115646 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062999 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.084114 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077360 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3888 % Double Excitation Contribution : 8.6112 % ||T1||/||T2|| : 3.2577 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 | | 0.870305 | | 3 1 | 2 4 | 17 | | 0.371879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075487 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081622 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097634 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079630 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084063 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099753 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091782 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8337 % Double Excitation Contribution : 8.1663 % ||T1||/||T2|| : 3.3534 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 | 23 | | 0.281677 | | 1 3 | 2 1 | 24 | | 0.851520 | | 1 3 | 3 1 | 25 | | -0.288052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.069725 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.068426 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072040 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.088029 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.077343 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082414 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107701 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057153 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= 0.302151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224689 6.114098 2 0.302184 8.222850 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.860124485500279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8555 % Double Excitation Contribution : 9.1445 % ||T1||/||T2|| : 3.1521 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 | 23 | | 0.873453 | | 1 3 | 2 1 | 24 | | -0.321183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.099172 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083518 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095518 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.115392 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063027 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.083798 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.076928 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4336 % Double Excitation Contribution : 8.5664 % ||T1||/||T2|| : 3.2670 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 | | 0.870549 | | 3 1 | 2 4 | 17 | | 0.371911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075086 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081270 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097375 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079257 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083721 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099498 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091503 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191242 Printed all double excitations greater than 0.058537 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224937 6.120854 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224937 6.120844 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 -106.937371790059657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1427 % Double Excitation Contribution : 8.8573 % ||T1||/||T2|| : 3.2078 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 | 23 | | 0.874752 | | 1 3 | 2 1 | 24 | | -0.322023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097466 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.081390 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.093615 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113920 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063197 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.081961 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074330 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059522 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.308246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231892773 6.0732891763 2 0.3004100775 8.1745740400 3 0.3102805521 8.4431633165 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.939119380760246 @@ 3 2 -106.861898580545940 @@ 3 3 -106.852028105950779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7161 % Double Excitation Contribution (+/-): 0.9491 % / 2.3348 % ||T1||/||T2|| : 5.4270 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 | 23 | | 0.891170 | | 1 3 | 2 1 | 24 | | -0.351111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050715 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041131 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047113 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.058014 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042557 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039494 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044157 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037942 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036405 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040172 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution (+/-): 0.9985 % / 2.1509 % ||T1||/||T2|| : 5.5455 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 | | 0.886345 | | 3 1 | 2 4 | 17 | | 0.397166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038266 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041410 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049629 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036380 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040594 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041680 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049684 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046365 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035720 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038833 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044136 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution (+/-): 0.7995 % / 2.0507 % ||T1||/||T2|| : 5.8383 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 | 23 | | 0.312388 | | 1 3 | 2 1 | 24 | | 0.855458 | | 1 3 | 3 1 | 25 | | -0.306586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035314 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034501 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035995 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044485 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036154 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.040642 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050831 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 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= 0.310281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223208 6.073792 2 0.300402 8.174358 3 0.310297 8.443620 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.852011322508744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7161 % Double Excitation Contribution (+/-): 0.9491 % / 2.3348 % ||T1||/||T2|| : 5.4270 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 | 23 | | 0.891168 | | 1 3 | 2 1 | 24 | | -0.351118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050715 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041131 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047112 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.058014 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042556 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039494 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044157 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037942 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036405 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040171 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8476 % Double Excitation Contribution (+/-): 0.9996 % / 2.1528 % ||T1||/||T2|| : 5.5427 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 | | 0.886330 | | 3 1 | 2 4 | 17 | | 0.397162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038298 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041439 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049650 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036414 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040626 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041702 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049708 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046387 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035726 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038859 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044158 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution (+/-): 0.7995 % / 2.0507 % ||T1||/||T2|| : 5.8383 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 | 23 | | 0.312399 | | 1 3 | 2 1 | 24 | | 0.855454 | | 1 3 | 3 1 | 25 | | -0.306588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.035314 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034501 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035995 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044484 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.036154 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.040642 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050831 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 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= 0.300402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223210 6.073848 2 0.300426 8.175010 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.861882559321202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution (+/-): 0.9444 % / 2.3261 % ||T1||/||T2|| : 5.4384 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 | 23 | | 0.891230 | | 1 3 | 2 1 | 24 | | -0.351144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050620 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041005 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046998 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057929 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.042451 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039350 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044029 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.037831 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036247 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040032 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8627 % Double Excitation Contribution (+/-): 0.9941 % / 2.1432 % ||T1||/||T2|| : 5.5565 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 | | 0.886422 | | 3 1 | 2 4 | 17 | | 0.397150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038132 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041292 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049540 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036249 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040485 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041590 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049603 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046266 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035727 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038704 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044046 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.035957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035425 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223406 6.079186 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223408 6.079231 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.938901005797845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 0.9010 % / 2.2472 % ||T1||/||T2|| : 5.5465 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 | 23 | | 0.891569 | | 1 3 | 2 1 | 24 | | -0.351930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049726 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039841 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045932 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057117 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.041466 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.038032 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042851 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.036849 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038721 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035487 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.390294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2889972491 7.8640151796 2 0.2905733091 7.9069019542 3 0.3901352256 10.6161195184 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.873311409012658 @@ 4 2 -106.871735348999252 @@ 4 3 -106.772173432439658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2686 % Double Excitation Contribution : 8.7314 % ||T1||/||T2|| : 3.2331 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 | 14 | | 0.617903 | | 2 3 | 2 1 | 15 | | 0.255517 | | 3 2 | 1 1 | 9 | | 0.617903 | | 3 2 | 2 1 | 10 | | 0.255517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064229 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079143 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059204 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069081 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059204 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069081 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064229 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4993 % Double Excitation Contribution : 8.5007 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.619460 | | 2 3 | 2 1 | 15 | | -0.254237 | | 3 2 | 1 1 | 9 | | 0.619460 | | 3 2 | 2 1 | 10 | | 0.254237 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063190 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078636 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059338 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069209 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059338 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069209 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063190 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3779 % Double Excitation Contribution : 8.6221 % ||T1||/||T2|| : 3.2555 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 | 14 | | -0.263981 | | 2 3 | 2 1 | 15 | | 0.615847 | | 3 2 | 1 1 | 9 | | -0.263975 | | 3 2 | 2 1 | 10 | | 0.615832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062013 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.068119 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065224 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077849 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062015 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.068121 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065225 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191184 Printed all double excitations greater than 0.058727 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= 0.390135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288998 7.864024 2 0.290574 7.906910 3 0.390135 10.616124 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 -106.772173252555561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2686 % Double Excitation Contribution : 8.7314 % ||T1||/||T2|| : 3.2331 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 | 14 | | 0.617903 | | 2 3 | 2 1 | 15 | | 0.255517 | | 3 2 | 1 1 | 9 | | 0.617903 | | 3 2 | 2 1 | 10 | | 0.255517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064229 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079143 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059204 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069081 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059204 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069081 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064229 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4993 % Double Excitation Contribution : 8.5007 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.619460 | | 2 3 | 2 1 | 15 | | -0.254237 | | 3 2 | 1 1 | 9 | | 0.619460 | | 3 2 | 2 1 | 10 | | 0.254237 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063190 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078636 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059338 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069209 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059338 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069209 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063190 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3779 % Double Excitation Contribution : 8.6221 % ||T1||/||T2|| : 3.2555 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 | 14 | | -0.263981 | | 2 3 | 2 1 | 15 | | 0.615847 | | 3 2 | 1 1 | 9 | | -0.263974 | | 3 2 | 2 1 | 10 | | 0.615832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062013 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.068119 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065224 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077849 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062015 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.068121 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065225 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191184 Printed all double excitations greater than 0.058727 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= 0.290574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289167 7.868624 2 0.290722 7.910952 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= 0.290722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289166 7.868619 2 0.290722 7.910947 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.871586689575807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5731 % Double Excitation Contribution : 8.4269 % ||T1||/||T2|| : 3.2965 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 | 14 | | 0.619032 | | 2 3 | 2 1 | 15 | | 0.255711 | | 3 2 | 1 1 | 9 | | 0.619032 | | 3 2 | 2 1 | 10 | | 0.255711 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062640 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077945 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067757 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067757 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.062640 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191388 Printed all double excitations greater than 0.058058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8141 % Double Excitation Contribution : 8.1859 % ||T1||/||T2|| : 3.3490 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 | 14 | | -0.620562 | | 2 3 | 2 1 | 15 | | -0.254543 | | 3 2 | 1 1 | 9 | | 0.620562 | | 3 2 | 2 1 | 10 | | 0.254543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061523 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077419 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057496 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067858 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.057496 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067858 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.061523 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057222 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289167 7.868640 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.873141457633906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5768 % Double Excitation Contribution : 8.4232 % ||T1||/||T2|| : 3.2973 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 | 14 | | 0.619036 | | 2 3 | 2 1 | 15 | | 0.255731 | | 3 2 | 1 1 | 9 | | 0.619036 | | 3 2 | 2 1 | 10 | | 0.255731 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062618 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077930 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067742 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067742 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.062618 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191392 Printed all double excitations greater than 0.058045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.388376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865841117 7.7983503724 2 0.2901871657 7.8963944585 3 0.3887044185 10.5771852769 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.875724546350668 @@ 4 2 -106.872121492370724 @@ 4 3 -106.773604239528737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2394 % Double Excitation Contribution (+/-): 0.6244 % / 2.1362 % ||T1||/||T2|| : 5.9350 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 | 14 | | 0.630675 | | 2 3 | 2 1 | 15 | | 0.274001 | | 3 2 | 1 1 | 9 | | 0.630675 | | 3 2 | 2 1 | 10 | | 0.274001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039905 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034429 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034429 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1146 % Double Excitation Contribution (+/-): 0.6579 % / 2.2275 % ||T1||/||T2|| : 5.8015 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 | 14 | | 0.637432 | | 2 3 | 2 1 | 15 | | 0.263095 | | 3 2 | 1 1 | 9 | | -0.637432 | | 3 2 | 2 1 | 10 | | -0.263095 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040829 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034945 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034945 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9485 % Double Excitation Contribution (+/-): 0.8454 % / 2.2062 % ||T1||/||T2|| : 5.6365 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 | 14 | | -0.284165 | | 2 3 | 2 1 | 15 | | 0.626780 | | 3 2 | 1 1 | 9 | | -0.284166 | | 3 2 | 2 1 | 10 | | 0.626783 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.036580 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038897 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.036580 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034937 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= 0.388704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286587 7.798422 2 0.290190 7.896466 3 0.388707 10.577259 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.773601540881884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2394 % Double Excitation Contribution (+/-): 0.6244 % / 2.1362 % ||T1||/||T2|| : 5.9350 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 | 14 | | 0.630674 | | 2 3 | 2 1 | 15 | | 0.274004 | | 3 2 | 1 1 | 9 | | 0.630674 | | 3 2 | 2 1 | 10 | | 0.274004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039905 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034429 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034429 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1146 % Double Excitation Contribution (+/-): 0.6579 % / 2.2275 % ||T1||/||T2|| : 5.8015 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 | 14 | | 0.637432 | | 2 3 | 2 1 | 15 | | 0.263095 | | 3 2 | 1 1 | 9 | | -0.637432 | | 3 2 | 2 1 | 10 | | -0.263095 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040829 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034945 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034945 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9485 % Double Excitation Contribution (+/-): 0.8454 % / 2.2062 % ||T1||/||T2|| : 5.6365 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 | 14 | | -0.284168 | | 2 3 | 2 1 | 15 | | 0.626779 | | 3 2 | 1 1 | 9 | | -0.284169 | | 3 2 | 2 1 | 10 | | 0.626781 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.036580 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038897 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.036580 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034937 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= 0.290190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286683 7.801042 2 0.290335 7.900415 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= 0.290335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286684 7.801071 2 0.290336 7.900444 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.871972673400776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3526 % Double Excitation Contribution (+/-): 0.5971 % / 2.0504 % ||T1||/||T2|| : 6.0640 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 | 14 | | 0.631043 | | 2 3 | 2 1 | 15 | | 0.274113 | | 3 2 | 1 1 | 9 | | 0.631043 | | 3 2 | 2 1 | 10 | | 0.274113 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039254 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033714 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033714 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2295 % Double Excitation Contribution (+/-): 0.6286 % / 2.1418 % ||T1||/||T2|| : 5.9241 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 | 14 | | 0.637903 | | 2 3 | 2 1 | 15 | | 0.263004 | | 3 2 | 1 1 | 9 | | -0.637903 | | 3 2 | 2 1 | 10 | | -0.263004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040170 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034236 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034236 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033289 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286683 7.801043 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.875625584993003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3559 % Double Excitation Contribution (+/-): 0.5962 % / 2.0479 % ||T1||/||T2|| : 6.0680 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 | 14 | | 0.631056 | | 2 3 | 2 1 | 15 | | 0.274117 | | 3 2 | 1 1 | 9 | | 0.631056 | | 3 2 | 2 1 | 10 | | 0.274117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039229 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033693 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033693 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032521 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9446012918 Total MP2 energy: -107.1589262693 Total CC2 energy: -107.1632410998 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1993266 | 5.42395 | 43747.138 | 91.97 | | ^1A1 | 2 | 0.2602854 | 7.08272 | 57126.031 | 92.89 | | ^1A1 | 3 | 0.2673649 | 7.27537 | 58679.810 | 91.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1982501 | 5.39466 | 43510.869 | 96.76 | | ^3A1 | 2 | 0.2545675 | 6.92713 | 55871.102 | 97.58 | | ^3A1 | 3 | 0.2588134 | 7.04267 | 56802.976 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1925591 | 5.23980 | 42261.834 | 91.85 | | ^1B1 | 2 | 0.2682953 | 7.30069 | 58884.017 | 92.24 | | ^1B1 | 3 | 0.2835635 | 7.71616 | 62234.994 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1921569 | 5.22886 | 42173.565 | 97.07 | | ^3B1 | 2 | 0.2671648 | 7.26992 | 58635.895 | 97.06 | | ^3B1 | 3 | 0.2799484 | 7.61778 | 61441.561 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1925591 | 5.23980 | 42261.834 | 91.85 | | ^1B2 | 2 | 0.2682953 | 7.30069 | 58884.017 | 92.24 | | ^1B2 | 3 | 0.2835635 | 7.71616 | 62234.994 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1921569 | 5.22886 | 42173.565 | 97.07 | | ^3B2 | 2 | 0.2671648 | 7.26992 | 58635.895 | 97.06 | | ^3B2 | 3 | 0.2799484 | 7.61778 | 61441.561 | 97.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2602862 | 7.08275 | 57126.224 | 92.12 | | ^1A2 | 2 | 0.2618463 | 7.12520 | 57468.619 | 92.49 | | ^1A2 | 3 | 0.3599394 | 9.79445 | 78997.571 | 92.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2588136 | 7.04268 | 56803.028 | 97.42 | | ^3A2 | 2 | 0.2612939 | 7.11017 | 57347.373 | 97.26 | | ^3A2 | 3 | 0.3586853 | 9.76032 | 78722.318 | 97.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9639144699 2 ^1A1 -106.9029557488 3 ^1A1 -106.8958762098 1 ^3A1 -106.9649909901 2 ^3A1 -106.9086736253 3 ^3A1 -106.9044276944 1 ^1B1 -106.9706820129 2 ^1B1 -106.8949457742 3 ^1B1 -106.8796776008 1 ^3B1 -106.9710841989 2 ^3B1 -106.8960763007 3 ^3B1 -106.8832927467 1 ^1B2 -106.9706820129 2 ^1B2 -106.8949457742 3 ^1B2 -106.8796776008 1 ^3B2 -106.9710841989 2 ^3B2 -106.8960763007 3 ^3B2 -106.8832927467 1 ^1A2 -106.9029548690 2 ^1A2 -106.9013948042 3 ^1A2 -106.8033016810 1 ^3A2 -106.9044274574 2 ^3A2 -106.9019472385 3 ^3A2 -106.8045558221 Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1632410998 Total CCSD energy: -107.1585835263 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2399327 | 6.52890 | 52659.142 | 95.46 | | ^1A1 | 2 | 0.2885429 | 7.85165 | 63327.836 | 95.40 | | ^1A1 | 3 | 0.3079253 | 8.37907 | 67581.790 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2372004 | 6.45455 | 52059.473 | 98.38 | | ^3A1 | 2 | 0.2788634 | 7.58826 | 61203.449 | 98.66 | | ^3A1 | 3 | 0.2850505 | 7.75662 | 62561.362 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2261860 | 6.15484 | 49642.096 | 95.15 | | ^1B1 | 2 | 0.3033332 | 8.25412 | 66573.936 | 95.45 | | ^1B1 | 3 | 0.3130044 | 8.51728 | 68696.533 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2237152 | 6.08760 | 49099.819 | 98.42 | | ^3B1 | 2 | 0.3007852 | 8.18478 | 66014.714 | 98.48 | | ^3B1 | 3 | 0.3082457 | 8.38779 | 67652.108 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2261860 | 6.15484 | 49642.096 | 95.15 | | ^1B2 | 2 | 0.3033332 | 8.25412 | 66573.936 | 95.45 | | ^1B2 | 3 | 0.3130044 | 8.51728 | 68696.533 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2237152 | 6.08760 | 49099.819 | 98.42 | | ^3B2 | 2 | 0.3007852 | 8.18478 | 66014.714 | 98.48 | | ^3B2 | 3 | 0.3082457 | 8.38779 | 67652.108 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2885430 | 7.85166 | 63327.875 | 95.07 | | ^1A2 | 2 | 0.2899045 | 7.88870 | 63626.673 | 95.35 | | ^1A2 | 3 | 0.3902936 | 10.62043 | 85659.546 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2850455 | 7.75648 | 62560.257 | 98.56 | | ^3A2 | 2 | 0.2893016 | 7.87230 | 63494.364 | 98.48 | | ^3A2 | 3 | 0.3883762 | 10.56825 | 85238.727 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9186508168 2 ^1A1 -106.8700406721 3 ^1A1 -106.8506582329 1 ^3A1 -106.9213831139 2 ^3A1 -106.8797200930 3 ^3A1 -106.8735329857 1 ^1B1 -106.9323974909 2 ^1B1 -106.8552503527 3 ^1B1 -106.8455790889 1 ^3B1 -106.9348682874 2 ^3B1 -106.8577983551 3 ^3B1 -106.8503378377 1 ^1B2 -106.9323974909 2 ^1B2 -106.8552503527 3 ^1B2 -106.8455790889 1 ^3B2 -106.9348682874 2 ^3B2 -106.8577983551 3 ^3B2 -106.8503378377 1 ^1A2 -106.8700404950 2 ^1A2 -106.8686790710 3 ^1A2 -106.7682899121 1 ^3A2 -106.8735380186 2 ^3A2 -106.8692819124 3 ^3A2 -106.7702073053 Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1585835263 Total CC3 energy: -107.1623086581 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2364359 | 6.43375 | 51891.671 | 90.93 | | ^1A1 | 2 | 0.2891658 | 7.86860 | 63464.563 | 92.29 | | ^1A1 | 3 | 0.3044284 | 8.28392 | 66814.303 | 90.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2345433 | 6.38225 | 51476.299 | 96.34 | | ^3A1 | 2 | 0.2813755 | 7.65662 | 61754.793 | 97.54 | | ^3A1 | 3 | 0.2866951 | 7.80137 | 62922.310 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2249369 | 6.12084 | 49367.936 | 91.14 | | ^1B1 | 2 | 0.3021842 | 8.22285 | 66321.759 | 91.43 | | ^1B1 | 3 | 0.3145105 | 8.55827 | 69027.083 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2234077 | 6.07923 | 49032.312 | 96.85 | | ^3B1 | 2 | 0.3004261 | 8.17501 | 65935.907 | 96.86 | | ^3B1 | 3 | 0.3102973 | 8.44362 | 68102.393 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2249369 | 6.12084 | 49367.936 | 91.14 | | ^1B2 | 2 | 0.3021842 | 8.22285 | 66321.759 | 91.43 | | ^1B2 | 3 | 0.3145105 | 8.55827 | 69027.083 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2234077 | 6.07923 | 49032.312 | 96.85 | | ^3B2 | 2 | 0.3004261 | 8.17501 | 65935.907 | 96.86 | | ^3B2 | 3 | 0.3102973 | 8.44362 | 68102.393 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2891672 | 7.86864 | 63464.864 | 91.58 | | ^1A2 | 2 | 0.2907220 | 7.91095 | 63806.096 | 91.81 | | ^1A2 | 3 | 0.3901354 | 10.61612 | 85624.824 | 91.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2866831 | 7.80104 | 62919.661 | 97.36 | | ^3A2 | 2 | 0.2903360 | 7.90044 | 63721.383 | 97.23 | | ^3A2 | 3 | 0.3887071 | 10.57726 | 85311.350 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9258728047 2 ^1A1 -106.8731428283 3 ^1A1 -106.8578802923 1 ^3A1 -106.9277653796 2 ^3A1 -106.8809331169 3 ^3A1 -106.8756135166 1 ^1B1 -106.9373717901 2 ^1B1 -106.8601244855 3 ^1B1 -106.8477981224 1 ^3B1 -106.9389010058 2 ^3B1 -106.8618825593 3 ^3B1 -106.8520113225 1 ^1B2 -106.9373717901 2 ^1B2 -106.8601244855 3 ^1B2 -106.8477981224 1 ^3B2 -106.9389010058 2 ^3B2 -106.8618825593 3 ^3B2 -106.8520113225 1 ^1A2 -106.8731414576 2 ^1A2 -106.8715866896 3 ^1A2 -106.7721732526 1 ^3A2 -106.8756255850 2 ^3A2 -106.8719726734 3 ^3A2 -106.7736015409 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1006.477 138.114 Date and time (Linux) : Wed Oct 9 16:44:26 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 47 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 16:44:26 2019 Host name : nazare076.cluster