************************************************************************ *************** 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 16:46:21 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 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 -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 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 0.70908813 1.80232214 6.01189955 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: 0.08 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:21 2019 Host name : nazare072.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 -Implicit frozen core calculation -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 -106.856448936 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976857 @ MULPOP Li 0.74; F -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.924263399 7.76D-01 -6.78D-02 4 1 1 0 Virial theorem: -V/T = 2.013428 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.944591481 8.72D-02 -2.03D-02 4 1 1 0 Virial theorem: -V/T = 2.001862 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.945265390 1.51D-02 -6.74D-04 4 1 1 0 Virial theorem: -V/T = 2.000575 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.945316595 2.60D-03 -5.12D-05 4 1 1 0 Virial theorem: -V/T = 2.000618 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.945318211 3.28D-04 -1.62D-06 4 1 1 0 Virial theorem: -V/T = 2.000638 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.945318239 7.84D-05 -2.83D-08 4 1 1 0 Virial theorem: -V/T = 2.000641 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.945318240 1.74D-05 -1.35D-09 4 1 1 0 Virial theorem: -V/T = 2.000640 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.945318240 3.18D-06 -6.15D-11 4 1 1 0 Virial theorem: -V/T = 2.000640 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.945318240 4.69D-07 -8.10D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.945318240336 4.69D-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 -26.11131908 -2.44762022 -1.36948834 -0.48563953 -0.00306770 0.08721978 0.15234696 0.29301316 0.36490469 0.53298459 0.76620045 1.69023934 2.45443290 4.16457124 4.17026254 8.39380831 2 B1 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283 4.16315490 3 B2 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283 4.16315490 4 A2 0.36490469 4.16457124 E(LUMO) : -0.00306770 au (symmetry 1) - E(HOMO) : -0.46147202 au (symmetry 2) ------------------------------------------ gap : 0.45840432 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.945318240336 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.945318240336 @ Final gradient norm: 0.000000469309 Date and time (Linux) : Wed Oct 9 16:46:21 2019 Host name : nazare072.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 1.0014 0.0561 0.0698 -0.1518 -0.0950 -0.4471 2 Li :s 0.0010 0.0103 -0.0365 -0.1286 -0.0739 -0.0284 -1.3576 3 Li :s -0.0002 -0.0034 -0.0016 0.0587 0.8803 0.4151 1.5843 4 Li :pz 0.0008 -0.0071 -0.0399 -0.0801 -0.1974 -0.4392 0.6528 5 Li :pz -0.0002 0.0031 0.0044 0.0615 -0.4110 1.0847 -0.2839 6 Li :dxx -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284 7 Li :dyy -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284 8 Li :dzz 0.0002 -0.0033 -0.0051 0.0215 0.0258 -0.0647 -0.1716 9 F :s 1.0005 -0.0007 0.0097 0.0057 0.0005 -0.0087 -0.0011 10 F :s 0.0035 0.0198 -0.9427 0.0870 -0.0238 -0.1131 -0.0422 11 F :s -0.0021 0.0009 -0.0321 -0.0135 -0.0165 0.0543 0.0170 12 F :pz -0.0005 -0.0136 0.0328 0.9123 0.0315 -0.0149 -0.0311 13 F :pz 0.0006 0.0042 0.0101 0.0782 0.0095 -0.0863 -0.0005 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2701 0.0000 -0.2715 -1.0447 0.4085 0.5216 -0.0000 2 Li :s -0.7783 0.0000 -0.6803 -4.2523 0.9102 1.3658 0.0000 3 Li :s 0.7861 -0.0000 0.4212 -0.2471 -0.2000 -0.2207 -0.0000 4 Li :pz -0.7797 -0.0000 -1.3049 -0.2731 0.1507 1.0703 -0.0000 5 Li :pz 0.4921 0.0000 0.3919 0.1427 -0.1709 -0.2749 -0.0000 6 Li :dxx -0.2618 -0.4999 0.2293 1.1486 -0.1196 -0.2911 -0.0200 7 Li :dyy -0.2618 0.4999 0.2293 1.1486 -0.1196 -0.2911 0.0200 8 Li :dzz 0.2752 -0.0000 -0.7755 1.0758 -0.2508 0.2152 0.0000 9 F :s 0.0038 0.0000 -0.0703 -0.0054 -0.0484 0.7452 -0.0000 10 F :s 0.1238 0.0000 0.1393 0.0736 -0.2263 3.0237 -0.0000 11 F :s 0.0015 0.0000 1.2849 0.1283 0.2868 -4.7610 0.0000 12 F :pz -0.2091 -0.0000 -0.0120 -0.1072 -1.3815 -0.1921 0.0000 13 F :pz -0.1006 0.0000 -0.2355 -0.2885 1.8051 0.5102 -0.0000 14 F :dxx -0.0011 -0.0031 -0.0278 -0.0007 -0.0163 0.1488 0.5003 15 F :dyy -0.0011 0.0031 -0.0278 -0.0007 -0.0163 0.1488 -0.5003 16 F :dzz 0.0020 0.0000 -0.0219 -0.0060 -0.0076 0.1564 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746 2 Li :px 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339 3 Li :dxz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707 4 F :px -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508 5 F :px -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955 6 F :dxz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746 2 Li :py 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339 3 Li :dyz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707 4 F :py -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508 5 F :py -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955 6 F :dyz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0400 2 F :dxy -0.0061 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 16:46:21 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1113 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4476 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1551667464874527 Iter. 1: Coupled cluster CC2 energy : -107.1549077516982891 Iter. 2: Coupled cluster CC2 energy : -107.1581491267626234 Iter. 3: Coupled cluster CC2 energy : -107.1595465306448745 Iter. 4: Coupled cluster CC2 energy : -107.1596500436906041 Iter. 5: Coupled cluster CC2 energy : -107.1596447581896570 Iter. 6: Coupled cluster CC2 energy : -107.1596592492126234 Iter. 7: Coupled cluster CC2 energy : -107.1596654309475696 Iter. 8: Coupled cluster CC2 energy : -107.1596641986972429 Iter. 9: Coupled cluster CC2 energy : -107.1596638754748625 Iter. 10: Coupled cluster CC2 energy : -107.1596637977602740 Iter. 11: Coupled cluster CC2 energy : -107.1596635357990266 Iter. 12: Coupled cluster CC2 energy : -107.1596634494168541 Iter. 13: Coupled cluster CC2 energy : -107.1596634806839603 Iter. 14: Coupled cluster CC2 energy : -107.1596634891312050 CC2 energy converged to within 0.10D-07 is -107.159663489131 Final 2-norm of the CC vector function: 6.35145334D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total MP2 energy: -107.1551667465 Total CC2 energy: -107.1596634891 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940569542 5.2805583386 2 0.2518110721 6.8521278308 3 0.2584199909 7.0319656599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.965606534958994 @@ 1 2 -106.907852417047295 @@ 1 3 -106.901243498232105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8321 % Double Excitation Contribution : 8.1679 % ||T1||/||T2|| : 3.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.896641 | | 1 1 | 2 2 | 14 | | 0.285708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.102321 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.075924 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.076687 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076641 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.092418 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.060067 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.076687 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076641 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.092418 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.060067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7491 % Double Excitation Contribution : 7.2509 % ||T1||/||T2|| : 3.5765 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 | 25 | | 0.642978 | | 2 2 | 2 1 | 26 | | 0.212972 | | 3 3 | 1 1 | 30 | | -0.642978 | | 3 3 | 2 1 | 31 | | -0.212972 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058236 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058236 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.062203 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.074929 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074188 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062582 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062582 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.062203 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074929 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192613 Printed all double excitations greater than 0.053855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1197 % Double Excitation Contribution : 8.8803 % ||T1||/||T2|| : 3.2033 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 | 25 | | 0.654668 | | 3 3 | 1 1 | 30 | | 0.654668 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.064386 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.072837 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074028 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.110272 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.061938 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.063241 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.061938 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.063241 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.064386 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072837 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.074028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.190913 Printed all double excitations greater than 0.059600 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928811570 5.2485632694 2 0.2464713346 6.7068261821 3 0.2505165179 6.8169012183 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.966782332153343 @@ 1 2 -106.913192154546138 @@ 1 3 -106.909146971275277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7306 % Double Excitation Contribution (+/-): 1.2212 % / 2.0482 % ||T1||/||T2|| : 5.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.913887 | | 1 1 | 2 2 | 14 | | 0.301715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049043 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038972 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.038691 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.038706 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043482 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.047012 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.038691 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.038706 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043482 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.047012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5177 % Double Excitation Contribution (+/-): 1.1052 % / 1.3771 % ||T1||/||T2|| : 6.2678 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 | 25 | | 0.645301 | | 2 2 | 2 1 | 26 | | 0.241807 | | 3 3 | 1 1 | 30 | | 0.645301 | | 3 3 | 2 1 | 31 | | 0.241807 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035247 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.048264 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3531 % Double Excitation Contribution (+/-): 0.7452 % / 1.9017 % ||T1||/||T2|| : 6.0647 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 | 25 | | -0.654044 | | 2 2 | 2 1 | 26 | | -0.226938 | | 3 3 | 1 1 | 30 | | 0.654044 | | 3 3 | 2 1 | 31 | | 0.226938 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036389 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053908 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.032561 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.032561 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032538 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1846282358 5.0239898600 2 0.2623713489 7.1394875798 3 0.2757365027 7.5031719163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.975035253345197 @@ 2 2 -106.897292140259140 @@ 2 3 -106.883926986406635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6577 % Double Excitation Contribution : 8.3423 % ||T1||/||T2|| : 3.3147 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 | 11 | | 0.894576 | | 1 2 | 2 1 | 12 | | 0.289105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.090364 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091125 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103034 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064643 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.075838 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.085010 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.076479 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.089955 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.058275 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1203 % Double Excitation Contribution : 7.8797 % ||T1||/||T2|| : 3.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.904709 | | 2 1 | 2 2 | 7 | | 0.305464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083278 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073861 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.092891 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060110 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075767 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.070892 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.091118 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.097573 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075768 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5044 % Double Excitation Contribution : 7.4956 % ||T1||/||T2|| : 3.5130 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 | 11 | | -0.253827 | | 1 2 | 2 1 | 12 | | 0.879446 | | 1 2 | 3 1 | 13 | | 0.251094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074566 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064998 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082232 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.073089 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.099467 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064490 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068992 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.062464 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.083424 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.058225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192358 Printed all double excitations greater than 0.054756 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1842605966 5.0139858888 2 0.2612734144 7.1096112624 3 0.2720647404 7.4032581818 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.975402892531562 @@ 2 2 -106.898390074756406 @@ 2 3 -106.887598748702445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.9497 % / 2.0592 % ||T1||/||T2|| : 5.6775 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 | 11 | | 0.914176 | | 1 2 | 2 1 | 12 | | 0.311918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041874 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042200 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052364 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.038672 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.043191 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039013 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042503 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.045929 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.039561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution (+/-): 1.0050 % / 1.9578 % ||T1||/||T2|| : 5.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.922077 | | 2 1 | 2 2 | 7 | | 0.325914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036606 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.035898 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.043204 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046806 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.035154 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038493 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036041 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042722 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046330 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048935 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2816 % Double Excitation Contribution (+/-): 0.8569 % / 1.8615 % ||T1||/||T2|| : 5.9822 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 | 11 | | -0.275361 | | 1 2 | 2 1 | 12 | | 0.886776 | | 1 2 | 3 1 | 13 | | 0.268680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037536 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038101 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036225 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.046394 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034483 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036875 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041811 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.034636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.032975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1846282358 5.0239898600 2 0.2623713489 7.1394875798 3 0.2757365027 7.5031719163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.975035253345197 @@ 3 2 -106.897292140259140 @@ 3 3 -106.883926986406635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6577 % Double Excitation Contribution : 8.3423 % ||T1||/||T2|| : 3.3147 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 | 13 | | 0.894576 | | 1 3 | 2 1 | 14 | | 0.289105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.075838 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.076479 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.089955 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.058275 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.090364 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091125 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103034 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064643 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.085010 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1203 % Double Excitation Contribution : 7.8797 % ||T1||/||T2|| : 3.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.904709 | | 3 1 | 2 2 | 7 | | 0.305464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075767 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.070892 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.091118 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060100 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083278 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073861 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.092891 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060110 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.097573 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5044 % Double Excitation Contribution : 7.4956 % ||T1||/||T2|| : 3.5130 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 | 13 | | -0.253827 | | 1 3 | 2 1 | 14 | | 0.879446 | | 1 3 | 3 1 | 15 | | 0.251094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074566 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064998 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068992 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.062464 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.083424 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.058225 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082232 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.073089 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.099467 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192358 Printed all double excitations greater than 0.054756 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1842605966 5.0139858888 2 0.2612734144 7.1096112624 3 0.2720647404 7.4032581818 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.975402892531562 @@ 3 2 -106.898390074756406 @@ 3 3 -106.887598748702445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.9497 % / 2.0592 % ||T1||/||T2|| : 5.6775 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 | 13 | | 0.914176 | | 1 3 | 2 1 | 14 | | 0.311918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.038672 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039013 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.045929 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041874 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042200 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052364 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.043191 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.039561 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution (+/-): 1.0050 % / 1.9578 % ||T1||/||T2|| : 5.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.922077 | | 3 1 | 2 2 | 7 | | 0.325914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038493 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036041 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046330 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036606 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.035898 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043204 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046806 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048935 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038786 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.035154 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2816 % Double Excitation Contribution (+/-): 0.8569 % / 1.8615 % ||T1||/||T2|| : 5.9822 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 | 13 | | -0.275361 | | 1 3 | 2 1 | 14 | | 0.886776 | | 1 3 | 3 1 | 15 | | 0.268680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037536 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034483 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041811 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038101 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036225 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.046394 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.034636 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.032975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518119432 6.8521515354 2 0.2533969192 6.8952809255 3 0.3508470719 9.5470344713 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.907851545917666 @@ 4 2 -106.906266569949551 @@ 4 3 -106.808816417271785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9320 % Double Excitation Contribution : 8.0680 % ||T1||/||T2|| : 3.3756 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 | 10 | | 0.640149 | | 2 3 | 2 1 | 11 | | 0.212037 | | 3 2 | 1 1 | 5 | | 0.640129 | | 3 2 | 2 1 | 6 | | 0.212029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065028 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.058949 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072254 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.058806 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.057983 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.058804 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063922 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.057984 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063924 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065030 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.058951 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.191762 Printed all double excitations greater than 0.056808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3169 % Double Excitation Contribution : 7.6831 % ||T1||/||T2|| : 3.4663 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 | 10 | | -0.642136 | | 2 3 | 2 1 | 11 | | -0.210448 | | 3 2 | 1 1 | 5 | | 0.642190 | | 3 2 | 2 1 | 6 | | 0.210466 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.057730 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.057096 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072016 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.057724 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.058230 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.057729 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064154 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.058225 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064149 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.057724 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.057091 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0162 % Double Excitation Contribution : 7.9838 % ||T1||/||T2|| : 3.3949 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 | 10 | | -0.210477 | | 2 3 | 2 1 | 11 | | 0.640525 | | 3 2 | 1 1 | 5 | | -0.210455 | | 3 2 | 2 1 | 6 | | 0.640458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.057743 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.070767 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.058518 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063189 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063474 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.058523 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063196 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.057749 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063479 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.070774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2505167429 6.8169073416 2 0.2528548801 6.8805312905 3 0.3498672050 9.5203709364 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.909146746247202 @@ 4 2 -106.906808609077800 @@ 4 3 -106.809796284181033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3532 % Double Excitation Contribution (+/-): 0.7452 % / 1.9016 % ||T1||/||T2|| : 6.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.654038 | | 2 3 | 2 1 | 11 | | 0.226931 | | 3 2 | 1 1 | 5 | | 0.654052 | | 3 2 | 2 1 | 6 | | 0.226936 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036485 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1929 % Double Excitation Contribution (+/-): 0.7723 % / 2.0347 % ||T1||/||T2|| : 5.8843 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 | 10 | | 0.658325 | | 2 3 | 2 1 | 11 | | 0.217386 | | 3 2 | 1 1 | 5 | | -0.658267 | | 3 2 | 2 1 | 6 | | -0.217367 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037154 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1240 % Double Excitation Contribution (+/-): 0.8798 % / 1.9962 % ||T1||/||T2|| : 5.8112 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 | 10 | | -0.225872 | | 2 3 | 2 1 | 11 | | 0.652856 | | 3 2 | 1 1 | 5 | | -0.225917 | | 3 2 | 2 1 | 6 | | 0.652999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035440 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033918 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1596634891312050 Iter. 1: Coupled cluster CCSD energy : -107.1514840531469019 Iter. 2: Coupled cluster CCSD energy : -107.1537608836873261 Iter. 3: Coupled cluster CCSD energy : -107.1552078688913525 Iter. 4: Coupled cluster CCSD energy : -107.1550773603677840 Iter. 5: Coupled cluster CCSD energy : -107.1550130209065941 Iter. 6: Coupled cluster CCSD energy : -107.1549797941151922 Iter. 7: Coupled cluster CCSD energy : -107.1549655058230286 Iter. 8: Coupled cluster CCSD energy : -107.1549620269426271 Iter. 9: Coupled cluster CCSD energy : -107.1549629348131418 Iter. 10: Coupled cluster CCSD energy : -107.1549631593900216 Iter. 11: Coupled cluster CCSD energy : -107.1549633646054218 Iter. 12: Coupled cluster CCSD energy : -107.1549633642992347 CCSD energy converged to within 0.10D-07 is -107.154963364299 Final 2-norm of the CC vector function: 2.42056090D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1596634891 Total CCSD energy: -107.1549633643 +--------------------------------------------+ ! 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: 1334 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 0.2348092010 6.3894833838 2 0.2808673721 7.6427899734 3 0.3002540460 8.1703282065 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.920154163321541 @@ 1 2 -106.874095992232313 @@ 1 3 -106.854709318290446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4365 % Double Excitation Contribution : 4.5635 % ||T1||/||T2|| : 4.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.894076 | | 1 1 | 2 2 | 14 | | 0.338961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068634 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070703 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.046040 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.065802 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050747 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.046040 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.065802 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3717 % Double Excitation Contribution : 4.6283 % ||T1||/||T2|| : 4.5394 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 | 25 | | 0.633812 | | 2 2 | 2 1 | 26 | | 0.255959 | | 3 3 | 1 1 | 30 | | -0.633812 | | 3 3 | 2 1 | 31 | | -0.255959 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.054513 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064432 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.045706 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.054513 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064432 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.045706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1397 % Double Excitation Contribution : 4.8603 % ||T1||/||T2|| : 4.4243 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 | 25 | | 0.664758 | | 3 3 | 1 1 | 30 | | 0.664758 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.049745 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.061852 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047384 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.059427 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.047186 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.047186 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.049745 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061852 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044092 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2317008104 6.3048997723 2 0.2716005286 7.3906263364 3 0.2775175225 7.5516359309 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.923262553946302 @@ 1 2 -106.883362835660392 @@ 1 3 -106.877445841756099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3887 % Double Excitation Contribution (+/-): 0.4972 % / 1.1141 % ||T1||/||T2|| : 7.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893944 | | 1 1 | 2 2 | 14 | | 0.353017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.031263 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035285 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027646 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.033022 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025444 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027646 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.033022 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.5242 % / 0.8318 % ||T1||/||T2|| : 8.5291 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 | 25 | | 0.621575 | | 2 2 | 2 1 | 26 | | 0.286071 | | 3 3 | 1 1 | 30 | | 0.621575 | | 3 3 | 2 1 | 31 | | 0.286071 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025424 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.024733 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5467 % Double Excitation Contribution (+/-): 0.3180 % / 1.1353 % ||T1||/||T2|| : 8.2345 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 | 25 | | -0.636214 | | 2 2 | 2 1 | 26 | | -0.272463 | | 3 3 | 1 1 | 30 | | 0.636214 | | 3 3 | 2 1 | 31 | | 0.272463 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026648 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.029190 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025539 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025539 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2192784824 5.9668710345 2 0.2972042751 8.0873397174 3 0.3058051570 8.3213816192 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.935684881863395 @@ 2 2 -106.857759089242577 @@ 2 3 -106.849158207345880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1278 % Double Excitation Contribution : 4.8722 % ||T1||/||T2|| : 4.4187 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 | 11 | | 0.894750 | | 1 2 | 2 1 | 12 | | 0.333195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.051116 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.059411 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.083957 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064815 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.054455 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.047052 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.065876 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.049740 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4203 % Double Excitation Contribution : 4.5797 % ||T1||/||T2|| : 4.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.891419 | | 2 1 | 2 2 | 7 | | 0.374476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.045790 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.047119 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.067166 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050696 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.043896 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064642 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.064636 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069288 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4005 % Double Excitation Contribution : 4.5995 % ||T1||/||T2|| : 4.5543 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 | 11 | | -0.295474 | | 1 2 | 2 1 | 12 | | 0.863339 | | 1 2 | 3 1 | 13 | | 0.301616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.046731 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052321 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.048473 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.051381 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.080499 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064167 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.060390 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195346 Printed all double excitations greater than 0.042893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2168545692 5.9009130002 2 0.2946480276 8.0177806850 3 0.3009581428 8.1894876546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.938108795098714 @@ 2 2 -106.860315336726472 @@ 2 3 -106.854005221509084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.3972 % / 1.1915 % ||T1||/||T2|| : 7.8703 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 | 11 | | 0.896738 | | 1 2 | 2 1 | 12 | | 0.364145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.027938 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.041301 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.032347 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.027036 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027523 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.033242 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4779 % Double Excitation Contribution (+/-): 0.4174 % / 1.1046 % ||T1||/||T2|| : 8.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892276 | | 2 1 | 2 2 | 7 | | 0.397631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.025401 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032743 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025122 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.027195 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032536 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.031797 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034871 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.3658 % / 1.1241 % ||T1||/||T2|| : 8.1315 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 | 11 | | -0.330072 | | 1 2 | 2 1 | 12 | | 0.852294 | | 1 2 | 3 1 | 13 | | 0.317448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025918 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.024935 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.037025 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031186 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.030178 | | 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2192784824 5.9668710345 2 0.2972042751 8.0873397174 3 0.3058051570 8.3213816192 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.935684881863395 @@ 3 2 -106.857759089242577 @@ 3 3 -106.849158207345880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1278 % Double Excitation Contribution : 4.8722 % ||T1||/||T2|| : 4.4187 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 | 13 | | 0.894750 | | 1 3 | 2 1 | 14 | | 0.333195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.047052 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.065876 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.049740 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.051116 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.059411 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.083957 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064815 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.054455 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4203 % Double Excitation Contribution : 4.5797 % ||T1||/||T2|| : 4.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.891419 | | 3 1 | 2 2 | 7 | | 0.374476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.043896 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064642 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050010 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.045790 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.047119 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.067166 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050696 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.064636 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4005 % Double Excitation Contribution : 4.5995 % ||T1||/||T2|| : 4.5543 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 | 13 | | -0.295474 | | 1 3 | 2 1 | 14 | | 0.863339 | | 1 3 | 3 1 | 15 | | 0.301616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.046731 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052321 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.060390 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049267 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.048473 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.051381 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.080499 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195346 Printed all double excitations greater than 0.042893 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2168545692 5.9009130002 2 0.2946480276 8.0177806850 3 0.3009581428 8.1894876546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.938108795098699 @@ 3 2 -106.860315336726472 @@ 3 3 -106.854005221509084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.3972 % / 1.1915 % ||T1||/||T2|| : 7.8703 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 | 13 | | 0.896738 | | 1 3 | 2 1 | 14 | | 0.364145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.033242 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.027938 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.041301 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.032347 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.027036 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026901 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4779 % Double Excitation Contribution (+/-): 0.4174 % / 1.1046 % ||T1||/||T2|| : 8.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892276 | | 3 1 | 2 2 | 7 | | 0.397631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032536 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025081 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025401 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032743 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025122 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.031797 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034871 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.3658 % / 1.1241 % ||T1||/||T2|| : 8.1315 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 | 13 | | -0.330072 | | 1 3 | 2 1 | 14 | | 0.852294 | | 1 3 | 3 1 | 15 | | 0.317448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025918 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.030178 | | 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024472 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.024935 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.037025 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.2808675880 7.6427958489 2 0.2822075364 7.6792576991 3 0.3825704659 10.4102719343 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.874095776309332 @@ 4 2 -106.872755827928231 @@ 4 3 -106.772392898425963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0363 % Double Excitation Contribution : 4.9637 % ||T1||/||T2|| : 4.3756 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 | 10 | | 0.632699 | | 2 3 | 2 1 | 11 | | 0.255502 | | 3 2 | 1 1 | 5 | | 0.632699 | | 3 2 | 2 1 | 6 | | 0.255502 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058801 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045336 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047700 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047700 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058801 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3218 % Double Excitation Contribution : 4.6782 % ||T1||/||T2|| : 4.5140 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 | 10 | | -0.633989 | | 2 3 | 2 1 | 11 | | -0.255155 | | 3 2 | 1 1 | 5 | | 0.633987 | | 3 2 | 2 1 | 6 | | 0.255154 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057964 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045156 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047481 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047481 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057964 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.045156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1585 % Double Excitation Contribution : 4.8415 % ||T1||/||T2|| : 4.4333 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 | 10 | | -0.268342 | | 2 3 | 2 1 | 11 | | 0.628792 | | 3 2 | 1 1 | 5 | | -0.268334 | | 3 2 | 2 1 | 6 | | 0.628773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.058840 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.044359 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.048162 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.048164 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.058842 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.044360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.2775123645 7.5514955726 2 0.2816368955 7.6637297719 3 0.3808970213 10.3647351919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.877450999829847 @@ 4 2 -106.873326468770117 @@ 4 3 -106.774066342967132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5466 % Double Excitation Contribution (+/-): 0.3180 % / 1.1354 % ||T1||/||T2|| : 8.2343 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 | 10 | | 0.636212 | | 2 3 | 2 1 | 11 | | 0.272461 | | 3 2 | 1 1 | 5 | | 0.636212 | | 3 2 | 2 1 | 6 | | 0.272461 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028976 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4623 % Double Excitation Contribution (+/-): 0.3297 % / 1.2081 % ||T1||/||T2|| : 8.0019 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 | 10 | | 0.643502 | | 2 3 | 2 1 | 11 | | 0.260680 | | 3 2 | 1 1 | 5 | | -0.643506 | | 3 2 | 2 1 | 6 | | -0.260681 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029780 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.3758 % / 1.1868 % ||T1||/||T2|| : 7.9369 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 | 10 | | -0.288430 | | 2 3 | 2 1 | 11 | | 0.630560 | | 3 2 | 1 1 | 5 | | -0.288432 | | 3 2 | 2 1 | 6 | | 0.630564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028739 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1549633642992347 Iter. 1: Coupled cluster CC3 energy : -107.1590897414096020 Iter. 2: Coupled cluster CC3 energy : -107.1585480704850397 Iter. 3: Coupled cluster CC3 energy : -107.1586822567892199 Iter. 4: Coupled cluster CC3 energy : -107.1587345907929318 Iter. 5: Coupled cluster CC3 energy : -107.1587483606410416 Iter. 6: Coupled cluster CC3 energy : -107.1587474900566832 Iter. 7: Coupled cluster CC3 energy : -107.1587471839536505 Iter. 8: Coupled cluster CC3 energy : -107.1587471951446418 Iter. 9: Coupled cluster CC3 energy : -107.1587471558300706 Iter. 10: Coupled cluster CC3 energy : -107.1587472174600890 Iter. 11: Coupled cluster CC3 energy : -107.1587472227533340 CC3 energy converged to within 0.10D-07 is -107.158747222753 Final 2-norm of the CC vector function: 1.02593149D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1549633643 Total CC3 energy: -107.1587472228 +--------------------------------------------+ ! 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: 1334 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= 0.300254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307044457 6.2777873101 2 0.2811853888 7.6514436477 3 0.2960081861 8.0547924815 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.928042777082055 @@ 1 2 -106.877561833994676 @@ 1 3 -106.862739036644228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4285 % Double Excitation Contribution : 9.5715 % ||T1||/||T2|| : 3.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873234 | | 1 1 | 2 2 | 14 | | 0.319254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.108011 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070717 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083377 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087337 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103486 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083377 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087337 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190188 Printed all double excitations greater than 0.061876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0720 % Double Excitation Contribution : 7.9280 % ||T1||/||T2|| : 3.4079 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 | 25 | | 0.621176 | | 2 2 | 2 1 | 26 | | 0.255209 | | 3 3 | 1 1 | 30 | | -0.621176 | | 3 3 | 2 1 | 31 | | -0.255209 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058290 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058290 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057471 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083140 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084844 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062415 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062415 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057471 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083140 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9075 % Double Excitation Contribution : 10.0925 % ||T1||/||T2|| : 2.9847 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 | 25 | | 0.643987 | | 3 3 | 1 1 | 30 | | 0.643987 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081738 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084478 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.115725 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074156 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071626 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074156 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071626 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081738 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.189639 Printed all double excitations greater than 0.063537 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= 0.296008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230727 6.278400 2 0.281194 7.651681 3 0.296031 8.055405 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.862716541223293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4510 % Double Excitation Contribution : 9.5490 % ||T1||/||T2|| : 3.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873345 | | 1 1 | 2 2 | 14 | | 0.319288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107877 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070730 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083187 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087182 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103369 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083187 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087182 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190211 Printed all double excitations greater than 0.061803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0831 % Double Excitation Contribution : 7.9169 % ||T1||/||T2|| : 3.4104 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 | 25 | | 0.621233 | | 2 2 | 2 1 | 26 | | 0.255189 | | 3 3 | 1 1 | 30 | | -0.621233 | | 3 3 | 2 1 | 31 | | -0.255189 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058222 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058222 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057399 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083056 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084794 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062361 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062361 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057399 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083056 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9307 % Double Excitation Contribution : 10.0693 % ||T1||/||T2|| : 2.9885 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 | 25 | | 0.644071 | | 3 3 | 1 1 | 30 | | 0.644071 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081627 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084410 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.115490 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074027 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071551 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074027 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071551 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081627 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063464 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= 0.281194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230814 6.280776 2 0.281217 7.652292 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.877530648267566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5278 % Double Excitation Contribution : 9.4722 % ||T1||/||T2|| : 3.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873711 | | 1 1 | 2 2 | 14 | | 0.319464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107423 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070780 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.082539 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086638 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102964 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.082539 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086638 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190292 Printed all double excitations greater than 0.061554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1226 % Double Excitation Contribution : 7.8774 % ||T1||/||T2|| : 3.4197 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 | 25 | | 0.621391 | | 2 2 | 2 1 | 26 | | 0.255190 | | 3 3 | 1 1 | 30 | | -0.621391 | | 3 3 | 2 1 | 31 | | -0.255190 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.057985 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.057985 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057139 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082745 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084612 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062166 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062166 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057139 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082745 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191961 Printed all double excitations greater than 0.056134 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231089 6.288247 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231088 6.288236 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 -106.927658793692331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7723 % Double Excitation Contribution : 9.2277 % ||T1||/||T2|| : 3.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.874696 | | 1 1 | 2 2 | 14 | | 0.320506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.105938 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070915 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080449 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.084883 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101640 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080449 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.084883 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190549 Printed all double excitations greater than 0.060754 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.277518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287559112 6.2247649902 2 0.2738528603 7.4519153986 3 0.2789065533 7.5894333814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.929991311543148 @@ 1 2 -106.884894362455242 @@ 1 3 -106.879840669419522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1912 % Double Excitation Contribution (+/-): 1.4432 % / 2.3656 % ||T1||/||T2|| : 5.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.890605 | | 1 1 | 2 2 | 14 | | 0.337661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049729 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039793 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041665 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041422 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043735 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046997 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052369 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039793 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041665 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041422 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043735 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046997 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 1.2169 % / 1.3398 % ||T1||/||T2|| : 6.1735 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 | 25 | | 0.620098 | | 2 2 | 2 1 | 26 | | 0.284399 | | 3 3 | 1 1 | 30 | | 0.620098 | | 3 3 | 2 1 | 31 | | 0.284399 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034882 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049342 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035143 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032479 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035143 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032479 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.6221 % / 2.1037 % ||T1||/||T2|| : 5.9738 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 | 25 | | -0.631977 | | 2 2 | 2 1 | 26 | | -0.271511 | | 3 3 | 1 1 | 30 | | 0.631977 | | 3 3 | 2 1 | 31 | | 0.271511 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036470 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053607 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038190 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036823 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038190 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036823 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 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= 0.278907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228770 6.225159 2 0.273863 7.452200 3 0.278917 7.589717 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.879830235920551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1912 % Double Excitation Contribution (+/-): 1.4432 % / 2.3656 % ||T1||/||T2|| : 5.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.890605 | | 1 1 | 2 2 | 14 | | 0.337661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049729 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039793 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041665 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041422 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043734 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046997 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052369 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039793 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041665 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041422 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043734 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046997 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4432 % Double Excitation Contribution (+/-): 1.2169 % / 1.3399 % ||T1||/||T2|| : 6.1735 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 | 25 | | 0.620098 | | 2 2 | 2 1 | 26 | | 0.284399 | | 3 3 | 1 1 | 30 | | 0.620098 | | 3 3 | 2 1 | 31 | | 0.284399 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034882 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049342 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035143 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032479 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035143 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032479 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution (+/-): 0.6221 % / 2.1037 % ||T1||/||T2|| : 5.9738 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 | 25 | | -0.631977 | | 2 2 | 2 1 | 26 | | -0.271511 | | 3 3 | 1 1 | 30 | | 0.631977 | | 3 3 | 2 1 | 31 | | 0.271511 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036470 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053607 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038190 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036823 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038190 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036823 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 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= 0.273863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228781 6.225444 2 0.273858 7.452051 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.884889391924759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1998 % Double Excitation Contribution (+/-): 1.4396 % / 2.3606 % ||T1||/||T2|| : 5.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.890654 | | 1 1 | 2 2 | 14 | | 0.337658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049665 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039718 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041587 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041359 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043669 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046948 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052318 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039718 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041587 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041359 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043669 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046948 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4470 % Double Excitation Contribution (+/-): 1.2148 % / 1.3382 % ||T1||/||T2|| : 6.1781 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 | 25 | | 0.620117 | | 2 2 | 2 1 | 26 | | 0.284389 | | 3 3 | 1 1 | 30 | | 0.620117 | | 3 3 | 2 1 | 31 | | 0.284389 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034856 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049272 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035104 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032457 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035104 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032457 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031956 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228977 6.230791 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228979 6.230845 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 -106.929767887049934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3049 % Double Excitation Contribution (+/-): 1.3903 % / 2.3049 % ||T1||/||T2|| : 5.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.890927 | | 1 1 | 2 2 | 14 | | 0.338297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049030 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.038664 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040645 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040456 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042871 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046287 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051694 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.038664 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040645 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040456 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042871 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046287 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196270 Printed all double excitations greater than 0.038445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.305805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173133861 5.9133980434 2 0.2959239012 8.0524989721 3 0.3070481671 8.3552056453 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.941433836645004 @@ 2 2 -106.862823321565841 @@ 2 3 -106.851699055677173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5806 % Double Excitation Contribution : 9.4194 % ||T1||/||T2|| : 3.1010 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 | 11 | | 0.873855 | | 1 2 | 2 1 | 12 | | 0.319808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086858 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094023 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116213 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063762 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080581 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089604 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085269 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2604 % Double Excitation Contribution : 8.7396 % ||T1||/||T2|| : 3.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870029 | | 2 1 | 2 2 | 7 | | 0.370862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081792 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082078 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099393 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077742 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079710 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097296 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096632 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6526 % Double Excitation Contribution : 8.3474 % ||T1||/||T2|| : 3.3136 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 | 11 | | -0.281498 | | 1 2 | 2 1 | 12 | | 0.848997 | | 1 2 | 3 1 | 13 | | 0.292602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074060 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079759 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.080726 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107542 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063678 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.070815 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070840 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.088060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.307048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217310 5.913299 2 0.295920 8.052393 3 0.307042 8.355046 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.851704932229993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5806 % Double Excitation Contribution : 9.4194 % ||T1||/||T2|| : 3.1010 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 | 11 | | 0.873858 | | 1 2 | 2 1 | 12 | | 0.319799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086860 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094024 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116214 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063762 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080582 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089606 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085270 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2554 % Double Excitation Contribution : 8.7446 % ||T1||/||T2|| : 3.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870012 | | 2 1 | 2 2 | 7 | | 0.370818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081837 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082107 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099423 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077788 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079743 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097330 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096673 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191055 Printed all double excitations greater than 0.059143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6484 % Double Excitation Contribution : 8.3516 % ||T1||/||T2|| : 3.3127 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 | 11 | | -0.281487 | | 1 2 | 2 1 | 12 | | 0.848978 | | 1 2 | 3 1 | 13 | | 0.292590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074085 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079787 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.080757 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107559 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063674 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.070851 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070869 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.088084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191466 Printed all double excitations greater than 0.057798 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= 0.295920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217351 5.914430 2 0.295952 8.053257 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.862795460397606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6237 % Double Excitation Contribution : 9.3763 % ||T1||/||T2|| : 3.1089 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 | 11 | | 0.874072 | | 1 2 | 2 1 | 12 | | 0.319873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086543 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.093752 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.115999 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063793 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080202 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089326 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084949 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190393 Printed all double excitations greater than 0.061242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2982 % Double Excitation Contribution : 8.7018 % ||T1||/||T2|| : 3.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870274 | | 2 1 | 2 2 | 7 | | 0.370779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081481 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081796 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099186 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077405 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079422 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097091 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096406 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191100 Printed all double excitations greater than 0.058998 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217642 5.922348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217642 5.922332 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.941105528361547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9388 % Double Excitation Contribution : 9.0612 % ||T1||/||T2|| : 3.1680 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 | 11 | | 0.875497 | | 1 2 | 2 1 | 12 | | 0.320794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.084208 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091759 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114422 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063978 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077343 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.087279 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082525 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.098245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190724 Printed all double excitations greater than 0.060204 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.300958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159029332 5.8750176681 2 0.2942058039 8.0057471658 3 0.3027400318 8.2379753221 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.942844289527471 @@ 2 2 -106.864541418887981 @@ 2 3 -106.856007190913104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6106 % Double Excitation Contribution (+/-): 0.9884 % / 2.4010 % ||T1||/||T2|| : 5.3389 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 | 11 | | 0.892512 | | 1 2 | 2 1 | 12 | | 0.349927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042800 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046404 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058404 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038196 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041158 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045376 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039889 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043588 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045579 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051198 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8173 % Double Excitation Contribution (+/-): 0.9971 % / 2.1855 % ||T1||/||T2|| : 5.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886190 | | 2 1 | 2 2 | 7 | | 0.395513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037557 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039628 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041545 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049512 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037300 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039428 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038105 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040454 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044182 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049478 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0662 % Double Excitation Contribution (+/-): 0.8350 % / 2.0987 % ||T1||/||T2|| : 5.7520 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 | 11 | | -0.311660 | | 1 2 | 2 1 | 12 | | 0.852854 | | 1 2 | 3 1 | 13 | | 0.311253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037483 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.037273 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.039758 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050730 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035686 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035390 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036956 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034256 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= 0.302740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215889 5.874633 2 0.294199 8.005554 3 0.302754 8.238361 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.855993028387829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6073 % Double Excitation Contribution (+/-): 0.9894 % / 2.4033 % ||T1||/||T2|| : 5.3362 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 | 11 | | 0.892514 | | 1 2 | 2 1 | 12 | | 0.349874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042839 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046429 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058421 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038231 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041197 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045398 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039918 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043621 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045594 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051222 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8146 % Double Excitation Contribution (+/-): 0.9981 % / 2.1873 % ||T1||/||T2|| : 5.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886182 | | 2 1 | 2 2 | 7 | | 0.395508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037589 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039658 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041566 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049534 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037331 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039457 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038128 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040479 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044201 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049497 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0662 % Double Excitation Contribution (+/-): 0.8350 % / 2.0988 % ||T1||/||T2|| : 5.7520 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 | 11 | | -0.311627 | | 1 2 | 2 1 | 12 | | 0.852866 | | 1 2 | 3 1 | 13 | | 0.311249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037482 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.037272 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.039757 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050730 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035685 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035389 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036957 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034257 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= 0.294199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215919 5.875452 2 0.294221 8.006166 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.864526019041776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6231 % Double Excitation Contribution (+/-): 0.9839 % / 2.3931 % ||T1||/||T2|| : 5.3491 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 | 11 | | 0.892577 | | 1 2 | 2 1 | 12 | | 0.349920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042688 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046300 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058324 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038047 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041027 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045269 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039763 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043478 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045480 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051114 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8283 % Double Excitation Contribution (+/-): 0.9932 % / 2.1785 % ||T1||/||T2|| : 5.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886266 | | 2 1 | 2 2 | 7 | | 0.395494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037438 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039535 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041466 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049441 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037172 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039306 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037993 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040351 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044102 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049399 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035619 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216156 5.881905 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216158 5.881961 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 -106.942589130718474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7583 % Double Excitation Contribution (+/-): 0.9358 % / 2.3059 % ||T1||/||T2|| : 5.4633 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 | 11 | | 0.892940 | | 1 2 | 2 1 | 12 | | 0.350808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041402 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045176 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057451 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036421 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039573 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.044166 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038375 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042237 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.044450 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050151 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.039095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.305805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173133861 5.9133980434 2 0.2959239012 8.0524989721 3 0.3070481671 8.3552056453 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.941433836645004 @@ 3 2 -106.862823321565841 @@ 3 3 -106.851699055677173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5806 % Double Excitation Contribution : 9.4194 % ||T1||/||T2|| : 3.1010 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 | 13 | | 0.873855 | | 1 3 | 2 1 | 14 | | 0.319808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080581 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085269 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100308 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086858 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094023 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116213 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063762 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2604 % Double Excitation Contribution : 8.7396 % ||T1||/||T2|| : 3.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870029 | | 3 1 | 2 2 | 7 | | 0.370862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077742 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079710 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097296 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081792 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082078 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099393 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096632 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6526 % Double Excitation Contribution : 8.3474 % ||T1||/||T2|| : 3.3136 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 | 13 | | -0.281498 | | 1 3 | 2 1 | 14 | | 0.848997 | | 1 3 | 3 1 | 15 | | 0.292602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074060 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.070815 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070840 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.088060 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079759 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.080726 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107542 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.307048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217310 5.913299 2 0.295920 8.052393 3 0.307042 8.355046 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.851704932229993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5806 % Double Excitation Contribution : 9.4194 % ||T1||/||T2|| : 3.1010 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 | 13 | | 0.873858 | | 1 3 | 2 1 | 14 | | 0.319799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080582 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085270 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100309 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086860 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094024 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116214 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063762 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2554 % Double Excitation Contribution : 8.7446 % ||T1||/||T2|| : 3.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870012 | | 3 1 | 2 2 | 7 | | 0.370818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077788 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079743 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097330 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081837 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082107 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099423 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096673 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191055 Printed all double excitations greater than 0.059143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6484 % Double Excitation Contribution : 8.3516 % ||T1||/||T2|| : 3.3127 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 | 13 | | -0.281487 | | 1 3 | 2 1 | 14 | | 0.848978 | | 1 3 | 3 1 | 15 | | 0.292590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074085 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.070851 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070869 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.088084 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079787 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.080757 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107559 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191466 Printed all double excitations greater than 0.057798 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= 0.295920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217351 5.914430 2 0.295952 8.053257 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.862795460397606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6237 % Double Excitation Contribution : 9.3763 % ||T1||/||T2|| : 3.1089 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 | 13 | | 0.874072 | | 1 3 | 2 1 | 14 | | 0.319873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080202 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084949 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100073 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086543 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.093752 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.115999 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063793 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190393 Printed all double excitations greater than 0.061242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2982 % Double Excitation Contribution : 8.7018 % ||T1||/||T2|| : 3.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870274 | | 3 1 | 2 2 | 7 | | 0.370779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077405 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079422 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097091 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081481 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081796 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099186 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096406 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191100 Printed all double excitations greater than 0.058998 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217642 5.922348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217642 5.922332 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.941105528361547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9388 % Double Excitation Contribution : 9.0612 % ||T1||/||T2|| : 3.1680 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 | 13 | | 0.875497 | | 1 3 | 2 1 | 14 | | 0.320794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077343 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082525 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.098245 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.084208 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091759 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114422 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063978 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.087279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190724 Printed all double excitations greater than 0.060204 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.300958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159029332 5.8750176681 2 0.2942058039 8.0057471658 3 0.3027400318 8.2379753221 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.942844289527471 @@ 3 2 -106.864541418887981 @@ 3 3 -106.856007190913104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6106 % Double Excitation Contribution (+/-): 0.9884 % / 2.4010 % ||T1||/||T2|| : 5.3389 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 | 13 | | 0.892512 | | 1 3 | 2 1 | 14 | | 0.349927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041158 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043588 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051198 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042800 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046404 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058404 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045376 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040300 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038196 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045579 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8173 % Double Excitation Contribution (+/-): 0.9971 % / 2.1855 % ||T1||/||T2|| : 5.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886190 | | 3 1 | 2 2 | 7 | | 0.395513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039428 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040454 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049478 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037557 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039628 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041545 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049512 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048796 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037300 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038105 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0662 % Double Excitation Contribution (+/-): 0.8350 % / 2.0987 % ||T1||/||T2|| : 5.7520 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 | 13 | | -0.311660 | | 1 3 | 2 1 | 14 | | 0.852854 | | 1 3 | 3 1 | 15 | | 0.311253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037483 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035686 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035390 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044488 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.037273 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.039758 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050730 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034256 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= 0.302740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215889 5.874633 2 0.294199 8.005554 3 0.302754 8.238361 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.855993028387843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6073 % Double Excitation Contribution (+/-): 0.9894 % / 2.4033 % ||T1||/||T2|| : 5.3362 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 | 13 | | 0.892514 | | 1 3 | 2 1 | 14 | | 0.349874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041197 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043621 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051222 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042839 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046429 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058421 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045398 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040321 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038231 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045594 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8146 % Double Excitation Contribution (+/-): 0.9981 % / 2.1873 % ||T1||/||T2|| : 5.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886182 | | 3 1 | 2 2 | 7 | | 0.395508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039457 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040479 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049497 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037589 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039658 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041566 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049534 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048816 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037331 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038128 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0662 % Double Excitation Contribution (+/-): 0.8350 % / 2.0988 % ||T1||/||T2|| : 5.7520 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 | 13 | | -0.311627 | | 1 3 | 2 1 | 14 | | 0.852866 | | 1 3 | 3 1 | 15 | | 0.311249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037482 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035685 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035389 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044488 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.037272 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.039757 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050730 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034257 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= 0.294199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215919 5.875452 2 0.294221 8.006166 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.864526019041776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6231 % Double Excitation Contribution (+/-): 0.9839 % / 2.3931 % ||T1||/||T2|| : 5.3491 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 | 13 | | 0.892577 | | 1 3 | 2 1 | 14 | | 0.349920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041027 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043478 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051114 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042688 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046300 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058324 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045269 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040191 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038047 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045480 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8283 % Double Excitation Contribution (+/-): 0.9932 % / 2.1785 % ||T1||/||T2|| : 5.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886266 | | 3 1 | 2 2 | 7 | | 0.395494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039306 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040351 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049399 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037438 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039535 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041466 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049441 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048705 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037172 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037993 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035619 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216156 5.881905 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216158 5.881961 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 -106.942589130718488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7583 % Double Excitation Contribution (+/-): 0.9358 % / 2.3059 % ||T1||/||T2|| : 5.4633 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 | 13 | | 0.892940 | | 1 3 | 2 1 | 14 | | 0.350808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039573 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042237 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050151 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041402 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045176 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057451 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.044166 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.039095 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036421 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.044450 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036010 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.382570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810127931 7.6467470800 2 0.2825785816 7.6893543537 3 0.3820321123 10.3956225894 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.877734429686967 @@ 4 2 -106.876168641141618 @@ 4 3 -106.776715110413477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0481 % Double Excitation Contribution : 8.9519 % ||T1||/||T2|| : 3.1892 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 | 10 | | 0.617722 | | 2 3 | 2 1 | 11 | | 0.253790 | | 3 2 | 1 1 | 5 | | 0.617723 | | 3 2 | 2 1 | 6 | | 0.253791 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059863 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063089 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079411 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069482 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069482 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059863 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063089 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2739 % Double Excitation Contribution : 8.7261 % ||T1||/||T2|| : 3.2342 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 | 10 | | -0.619235 | | 2 3 | 2 1 | 11 | | -0.252615 | | 3 2 | 1 1 | 5 | | 0.619234 | | 3 2 | 2 1 | 6 | | 0.252614 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062071 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078893 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.059475 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069611 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.059475 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069611 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062071 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1467 % Double Excitation Contribution : 8.8533 % ||T1||/||T2|| : 3.2086 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 | 10 | | -0.262432 | | 2 3 | 2 1 | 11 | | 0.615516 | | 3 2 | 1 1 | 5 | | -0.262424 | | 3 2 | 2 1 | 6 | | 0.615499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078292 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060965 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.068698 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063991 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060966 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.068700 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063993 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059509 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= 0.382032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281014 7.646783 2 0.282580 7.689388 3 0.382033 10.395646 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.776714244327152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0481 % Double Excitation Contribution : 8.9519 % ||T1||/||T2|| : 3.1892 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 | 10 | | 0.617722 | | 2 3 | 2 1 | 11 | | 0.253790 | | 3 2 | 1 1 | 5 | | 0.617723 | | 3 2 | 2 1 | 6 | | 0.253790 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059863 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063089 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079411 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069482 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069482 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059863 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063089 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2739 % Double Excitation Contribution : 8.7261 % ||T1||/||T2|| : 3.2342 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 | 10 | | -0.619235 | | 2 3 | 2 1 | 11 | | -0.252615 | | 3 2 | 1 1 | 5 | | 0.619234 | | 3 2 | 2 1 | 6 | | 0.252614 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062071 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078893 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.059475 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069611 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.059475 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069611 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062071 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1467 % Double Excitation Contribution : 8.8533 % ||T1||/||T2|| : 3.2086 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 | 10 | | -0.262431 | | 2 3 | 2 1 | 11 | | 0.615516 | | 3 2 | 1 1 | 5 | | -0.262423 | | 3 2 | 2 1 | 6 | | 0.615499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078292 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060965 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.068699 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063991 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060966 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.068700 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063993 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059509 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= 0.282580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281217 7.652316 2 0.282766 7.694453 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= 0.282766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281217 7.652307 2 0.282766 7.694446 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 -106.875981530163003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3785 % Double Excitation Contribution : 8.6215 % ||T1||/||T2|| : 3.2556 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 | 10 | | 0.618942 | | 2 3 | 2 1 | 11 | | 0.254010 | | 3 2 | 1 1 | 5 | | 0.618942 | | 3 2 | 2 1 | 6 | | 0.254010 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061442 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078149 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068087 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068087 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061442 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191184 Printed all double excitations greater than 0.058725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6157 % Double Excitation Contribution : 8.3843 % ||T1||/||T2|| : 3.3056 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 | 10 | | -0.620499 | | 2 3 | 2 1 | 11 | | -0.252798 | | 3 2 | 1 1 | 5 | | 0.620499 | | 3 2 | 2 1 | 6 | | 0.252798 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060346 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077628 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068195 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068195 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.060346 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191432 Printed all double excitations greater than 0.057911 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281218 7.652336 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 -106.877529034982501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3823 % Double Excitation Contribution : 8.6177 % ||T1||/||T2|| : 3.2564 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 | 10 | | 0.618946 | | 2 3 | 2 1 | 11 | | 0.254032 | | 3 2 | 1 1 | 5 | | 0.618946 | | 3 2 | 2 1 | 6 | | 0.254032 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061421 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078134 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068071 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068071 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061421 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.380897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2787749937 7.5858534627 2 0.2822371127 7.6800625112 3 0.3808320200 10.3629664154 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.879972229015394 @@ 4 2 -106.876510110082066 @@ 4 3 -106.777915202763225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1443 % Double Excitation Contribution (+/-): 0.6541 % / 2.2016 % ||T1||/||T2|| : 5.8324 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 | 10 | | 0.631635 | | 2 3 | 2 1 | 11 | | 0.271216 | | 3 2 | 1 1 | 5 | | 0.631635 | | 3 2 | 2 1 | 6 | | 0.271216 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040114 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034705 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034705 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0221 % Double Excitation Contribution (+/-): 0.6869 % / 2.2910 % ||T1||/||T2|| : 5.7080 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 | 10 | | 0.637815 | | 2 3 | 2 1 | 11 | | 0.261347 | | 3 2 | 1 1 | 5 | | -0.637815 | | 3 2 | 2 1 | 6 | | -0.261346 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041004 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.035194 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.035194 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8263 % Double Excitation Contribution (+/-): 0.8964 % / 2.2772 % ||T1||/||T2|| : 5.5235 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 | 10 | | -0.281419 | | 2 3 | 2 1 | 11 | | 0.627642 | | 3 2 | 1 1 | 5 | | -0.281421 | | 3 2 | 2 1 | 6 | | 0.627646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039232 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.037492 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.037492 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035630 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= 0.380832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278774 7.585839 2 0.282237 7.680048 3 0.380831 10.362952 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.777915750063585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1443 % Double Excitation Contribution (+/-): 0.6541 % / 2.2016 % ||T1||/||T2|| : 5.8324 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 | 10 | | 0.631635 | | 2 3 | 2 1 | 11 | | 0.271216 | | 3 2 | 1 1 | 5 | | 0.631635 | | 3 2 | 2 1 | 6 | | 0.271216 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040114 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034705 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034705 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0221 % Double Excitation Contribution (+/-): 0.6869 % / 2.2910 % ||T1||/||T2|| : 5.7080 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 | 10 | | 0.637815 | | 2 3 | 2 1 | 11 | | 0.261347 | | 3 2 | 1 1 | 5 | | -0.637815 | | 3 2 | 2 1 | 6 | | -0.261346 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041004 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.035194 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.035194 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8263 % Double Excitation Contribution (+/-): 0.8964 % / 2.2772 % ||T1||/||T2|| : 5.5235 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 | 10 | | -0.281419 | | 2 3 | 2 1 | 11 | | 0.627642 | | 3 2 | 1 1 | 5 | | -0.281420 | | 3 2 | 2 1 | 6 | | 0.627646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039232 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.037492 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.037492 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035630 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= 0.282237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278905 7.589403 2 0.282392 7.684274 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= 0.282392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278907 7.589435 2 0.282393 7.684306 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 -106.876354176982048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2688 % Double Excitation Contribution (+/-): 0.6236 % / 2.1077 % ||T1||/||T2|| : 5.9677 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 | 10 | | 0.632037 | | 2 3 | 2 1 | 11 | | 0.271340 | | 3 2 | 1 1 | 5 | | 0.632037 | | 3 2 | 2 1 | 6 | | 0.271340 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039424 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033944 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033944 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1476 % Double Excitation Contribution (+/-): 0.6546 % / 2.1978 % ||T1||/||T2|| : 5.8360 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 | 10 | | 0.638364 | | 2 3 | 2 1 | 11 | | 0.261187 | | 3 2 | 1 1 | 5 | | -0.638364 | | 3 2 | 2 1 | 6 | | -0.261187 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040310 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034439 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034439 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033778 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278906 7.589425 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.879840981279287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2722 % Double Excitation Contribution (+/-): 0.6227 % / 2.1051 % ||T1||/||T2|| : 5.9716 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 | 10 | | 0.632050 | | 2 3 | 2 1 | 11 | | 0.271345 | | 3 2 | 1 1 | 5 | | 0.632050 | | 3 2 | 2 1 | 6 | | 0.271345 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039399 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033923 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033923 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033032 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9453182403 Total MP2 energy: -107.1551667465 Total CC2 energy: -107.1596634891 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1940570 | 5.28056 | 42590.578 | 91.83 | | ^1A1 | 2 | 0.2518111 | 6.85213 | 55266.142 | 92.75 | | ^1A1 | 3 | 0.2584200 | 7.03197 | 56716.632 | 91.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1928812 | 5.24856 | 42332.520 | 96.73 | | ^3A1 | 2 | 0.2464713 | 6.70683 | 54094.205 | 97.52 | | ^3A1 | 3 | 0.2505165 | 6.81690 | 54982.020 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1846282 | 5.02399 | 40521.214 | 91.66 | | ^1B1 | 2 | 0.2623713 | 7.13949 | 57583.855 | 92.12 | | ^1B1 | 3 | 0.2757365 | 7.50317 | 60517.167 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1842606 | 5.01399 | 40440.526 | 96.99 | | ^3B1 | 2 | 0.2612734 | 7.10961 | 57342.886 | 97.04 | | ^3B1 | 3 | 0.2720647 | 7.40326 | 59711.308 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1846282 | 5.02399 | 40521.214 | 91.66 | | ^1B2 | 2 | 0.2623713 | 7.13949 | 57583.855 | 92.12 | | ^1B2 | 3 | 0.2757365 | 7.50317 | 60517.167 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1842606 | 5.01399 | 40440.526 | 96.99 | | ^3B2 | 2 | 0.2612734 | 7.10961 | 57342.886 | 97.04 | | ^3B2 | 3 | 0.2720647 | 7.40326 | 59711.308 | 97.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2518119 | 6.85215 | 55266.333 | 91.93 | | ^1A2 | 2 | 0.2533969 | 6.89528 | 55614.195 | 92.32 | | ^1A2 | 3 | 0.3508471 | 9.54703 | 77002.031 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2505167 | 6.81691 | 54982.069 | 97.35 | | ^3A2 | 2 | 0.2528549 | 6.88053 | 55495.231 | 97.19 | | ^3A2 | 3 | 0.3498672 | 9.52037 | 76786.975 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9656065350 2 ^1A1 -106.9078524170 3 ^1A1 -106.9012434982 1 ^3A1 -106.9667823322 2 ^3A1 -106.9131921545 3 ^3A1 -106.9091469713 1 ^1B1 -106.9750352533 2 ^1B1 -106.8972921403 3 ^1B1 -106.8839269864 1 ^3B1 -106.9754028925 2 ^3B1 -106.8983900748 3 ^3B1 -106.8875987487 1 ^1B2 -106.9750352533 2 ^1B2 -106.8972921403 3 ^1B2 -106.8839269864 1 ^3B2 -106.9754028925 2 ^3B2 -106.8983900748 3 ^3B2 -106.8875987487 1 ^1A2 -106.9078515459 2 ^1A2 -106.9062665699 3 ^1A2 -106.8088164173 1 ^3A2 -106.9091467462 2 ^3A2 -106.9068086091 3 ^3A2 -106.8097962842 Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1596634891 Total CCSD energy: -107.1549633643 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2348092 | 6.38948 | 51534.662 | 95.44 | | ^1A1 | 2 | 0.2808674 | 7.64279 | 61643.262 | 95.37 | | ^1A1 | 3 | 0.3002540 | 8.17033 | 65898.145 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2317008 | 6.30490 | 50852.449 | 98.39 | | ^3A1 | 2 | 0.2716005 | 7.39063 | 59609.425 | 98.64 | | ^3A1 | 3 | 0.2775175 | 7.55164 | 60908.055 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2192785 | 5.96687 | 48126.064 | 95.13 | | ^1B1 | 2 | 0.2972043 | 8.08734 | 65228.798 | 95.42 | | ^1B1 | 3 | 0.3058052 | 8.32138 | 67116.473 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2168546 | 5.90091 | 47594.076 | 98.41 | | ^3B1 | 2 | 0.2946480 | 8.01778 | 64667.767 | 98.48 | | ^3B1 | 3 | 0.3009581 | 8.18949 | 66052.677 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2192785 | 5.96687 | 48126.064 | 95.13 | | ^1B2 | 2 | 0.2972043 | 8.08734 | 65228.798 | 95.42 | | ^1B2 | 3 | 0.3058052 | 8.32138 | 67116.473 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2168546 | 5.90091 | 47594.076 | 98.41 | | ^3B2 | 2 | 0.2946480 | 8.01778 | 64667.767 | 98.48 | | ^3B2 | 3 | 0.3009581 | 8.18949 | 66052.677 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2808676 | 7.64280 | 61643.310 | 95.04 | | ^1A2 | 2 | 0.2822075 | 7.67926 | 61937.394 | 95.32 | | ^1A2 | 3 | 0.3825705 | 10.41027 | 83964.511 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2775124 | 7.55150 | 60906.923 | 98.55 | | ^3A2 | 2 | 0.2816369 | 7.66373 | 61812.153 | 98.46 | | ^3A2 | 3 | 0.3808970 | 10.36474 | 83597.233 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9201541633 2 ^1A1 -106.8740959922 3 ^1A1 -106.8547093183 1 ^3A1 -106.9232625539 2 ^3A1 -106.8833628357 3 ^3A1 -106.8774458418 1 ^1B1 -106.9356848819 2 ^1B1 -106.8577590892 3 ^1B1 -106.8491582073 1 ^3B1 -106.9381087951 2 ^3B1 -106.8603153367 3 ^3B1 -106.8540052215 1 ^1B2 -106.9356848819 2 ^1B2 -106.8577590892 3 ^1B2 -106.8491582073 1 ^3B2 -106.9381087951 2 ^3B2 -106.8603153367 3 ^3B2 -106.8540052215 1 ^1A2 -106.8740957763 2 ^1A2 -106.8727558279 3 ^1A2 -106.7723928984 1 ^3A2 -106.8774509998 2 ^3A2 -106.8733264688 3 ^3A2 -106.7740663430 Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1549633643 Total CC3 energy: -107.1587472228 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2310884 | 6.28824 | 50718.047 | 90.77 | | ^1A1 | 2 | 0.2812166 | 7.65229 | 61719.903 | 92.12 | | ^1A1 | 3 | 0.2960307 | 8.05540 | 64971.224 | 89.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2289793 | 6.23084 | 50255.155 | 96.30 | | ^3A1 | 2 | 0.2738578 | 7.45205 | 60104.846 | 97.45 | | ^3A1 | 3 | 0.2789170 | 7.58972 | 61215.202 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2176417 | 5.92233 | 47766.830 | 90.94 | | ^1B1 | 2 | 0.2959518 | 8.05326 | 64953.903 | 91.30 | | ^1B1 | 3 | 0.3070423 | 8.35505 | 67387.993 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2161581 | 5.88196 | 47441.217 | 96.76 | | ^3B1 | 2 | 0.2942212 | 8.00617 | 64574.090 | 96.83 | | ^3B1 | 3 | 0.3027542 | 8.23836 | 66446.865 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2176417 | 5.92233 | 47766.830 | 90.94 | | ^1B2 | 2 | 0.2959518 | 8.05326 | 64953.903 | 91.30 | | ^1B2 | 3 | 0.3070423 | 8.35505 | 67387.993 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2161581 | 5.88196 | 47441.217 | 96.76 | | ^3B2 | 2 | 0.2942212 | 8.00617 | 64574.090 | 96.83 | | ^3B2 | 3 | 0.3027542 | 8.23836 | 66446.865 | 97.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2812182 | 7.65234 | 61720.258 | 91.38 | | ^1A2 | 2 | 0.2827657 | 7.69445 | 62059.896 | 91.62 | | ^1A2 | 3 | 0.3820330 | 10.39565 | 83846.546 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2789062 | 7.58942 | 61212.844 | 97.27 | | ^3A2 | 2 | 0.2823930 | 7.68431 | 61978.109 | 97.15 | | ^3A2 | 3 | 0.3808315 | 10.36295 | 83582.846 | 96.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9276587937 2 ^1A1 -106.8775306483 3 ^1A1 -106.8627165412 1 ^3A1 -106.9297678870 2 ^3A1 -106.8848893919 3 ^3A1 -106.8798302359 1 ^1B1 -106.9411055284 2 ^1B1 -106.8627954604 3 ^1B1 -106.8517049322 1 ^3B1 -106.9425891307 2 ^3B1 -106.8645260190 3 ^3B1 -106.8559930284 1 ^1B2 -106.9411055284 2 ^1B2 -106.8627954604 3 ^1B2 -106.8517049322 1 ^3B2 -106.9425891307 2 ^3B2 -106.8645260190 3 ^3B2 -106.8559930284 1 ^1A2 -106.8775290350 2 ^1A2 -106.8759815302 3 ^1A2 -106.7767142443 1 ^3A2 -106.8798409813 2 ^3A2 -106.8763541770 3 ^3A2 -106.7779157501 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 582.757 97.467 Date and time (Linux) : Wed Oct 9 16:47:58 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 43 seconds Total wall time used in DALTON: 1 minute 38 seconds Date and time (Linux) : Wed Oct 9 16:47:58 2019 Host name : nazare072.cluster