************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:37:54 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.77045339 Isotope 1 5 : 0.00000000 0.00000000 -1.32954661 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.607659 0.000000 1.000000 0.000000 IC 8.607659 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58712.72 MHz ( 1.958445 cm-1) @ Nuclear repulsion energy : 21.428571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.28634753 0.72782277 2.42775544 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: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.385885 -7.715483 -1.764054 -0.793330 -0.377956 -0.148392 Huckel EWMO eigenvalues for symmetry : 2 -0.784747 -0.255153 Huckel EWMO eigenvalues for symmetry : 3 -0.784747 -0.255153 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:37:54 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.850948492 1.91D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998719 @ MULPOP B 0.16; F -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.059548118 4.55D-01 -2.09D-01 5 1 1 0 Virial theorem: -V/T = 1.992310 @ MULPOP B -0.06; F 0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.073118008 1.38D-01 -1.36D-02 5 1 1 0 Virial theorem: -V/T = 1.997097 @ MULPOP B -0.12; F 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.074440546 5.74D-02 -1.32D-03 5 1 1 0 Virial theorem: -V/T = 1.995108 @ MULPOP B -0.11; F 0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.074610237 8.35D-03 -1.70D-04 5 1 1 0 Virial theorem: -V/T = 1.995761 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 6 -124.074617476 1.33D-03 -7.24D-06 5 1 1 0 Virial theorem: -V/T = 1.995698 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 7 -124.074617581 1.03D-04 -1.05D-07 5 1 1 0 Virial theorem: -V/T = 1.995709 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 8 -124.074617582 1.76D-05 -1.17D-09 5 1 1 0 Virial theorem: -V/T = 1.995708 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 9 -124.074617583 2.57D-06 -4.01D-11 5 1 1 0 Virial theorem: -V/T = 1.995708 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 10 -124.074617583 3.49D-07 -1.02D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.074617582503 3.49D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.41632402 -7.68630924 -1.79209520 -0.92102032 -0.38360683 0.24395789 0.46103071 0.82365975 0.88435051 1.28993539 1.71072497 1.82828493 2.34431038 3.88265598 4.71474858 8.00471622 2 B1 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669 4.13693351 3 B2 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669 4.13693351 4 A2 0.88435051 3.88265598 E(LUMO) : 0.13251104 au (symmetry 2) - E(HOMO) : -0.38360683 au (symmetry 1) ------------------------------------------ gap : 0.51611787 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.074617582503 @ Nuclear repulsion: 21.428571428571 @ Electronic energy: -145.503189011074 @ Final gradient norm: 0.000000348687 Date and time (Linux) : Wed Oct 9 15:37:54 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 1.0034 -0.0231 0.0034 -0.0274 -0.0968 -0.5109 2 B :s 0.0007 0.0189 0.2979 0.5000 0.6587 -0.2873 -2.2665 3 B :s -0.0001 -0.0069 -0.1494 -0.2747 0.2560 1.0821 3.2054 4 B :pz 0.0003 0.0154 0.2809 0.4252 -0.5720 0.1403 0.8239 5 B :pz 0.0001 -0.0076 -0.1369 -0.2395 0.1373 1.1272 -0.8588 6 B :dxx 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925 7 B :dyy 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925 8 B :dzz -0.0000 0.0014 0.0357 0.0469 -0.0356 0.0069 -0.1739 9 F :s 1.0007 0.0003 0.0024 0.0067 -0.0056 0.0335 0.0214 10 F :s 0.0049 0.0064 0.9459 -0.2429 -0.1267 -0.1898 0.0363 11 F :s -0.0025 -0.0151 -0.1856 -0.2724 0.0347 -0.8118 -0.1895 12 F :pz -0.0014 -0.0051 -0.1684 -0.9100 0.1685 0.0013 -0.1152 13 F :pz 0.0013 0.0075 0.0858 0.1461 -0.0395 0.0327 0.1161 14 F :dxx -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078 15 F :dyy -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078 16 F :dzz -0.0006 0.0011 0.0149 0.0199 -0.0054 0.0083 0.0064 Orbital 8 9 10 11 12 13 14 1 B :s 0.0241 0.0000 -0.9295 -0.2955 0.0488 -0.8348 0.0000 2 B :s 0.2393 0.0000 -4.2718 0.4209 1.0756 -2.2490 0.0000 3 B :s -0.7934 -0.0000 2.3449 1.4059 0.1190 1.4998 -0.0000 4 B :pz 0.5745 0.0000 -1.9262 -1.4909 1.1678 -2.1788 0.0000 5 B :pz -0.8516 -0.0000 1.2194 0.7893 -0.2481 0.5388 -0.0000 6 B :dxx 0.3262 0.4981 0.3162 -0.5079 -0.4502 -0.1908 0.0696 7 B :dyy 0.3262 -0.4981 0.3162 -0.5079 -0.4502 -0.1908 -0.0696 8 B :dzz -0.4795 -0.0000 0.0361 -1.1227 0.4388 -0.6475 -0.0000 9 F :s -0.0529 0.0000 0.0528 0.2449 -0.0114 -0.7066 0.0000 10 F :s -0.2914 0.0000 0.5324 1.1186 -0.1676 -2.6866 0.0000 11 F :s 1.0250 -0.0000 0.6070 -0.0851 -1.1826 5.6963 -0.0000 12 F :pz 0.5502 -0.0000 0.3215 -0.0547 1.3189 -0.0428 -0.0000 13 F :pz -0.4326 0.0000 -1.7934 -0.6594 -1.1294 -1.3499 0.0000 14 F :dxx -0.0147 0.0155 0.0386 0.0527 -0.0059 -0.0801 -0.5027 15 F :dyy -0.0147 -0.0155 0.0386 0.0527 -0.0059 -0.0801 0.5027 16 F :dzz -0.0035 -0.0000 -0.0262 0.0684 0.0161 -0.2504 -0.0000 Orbital 15 1 B :s -0.9008 2 B :s -3.4450 3 B :s 1.8687 4 B :pz -2.2303 5 B :pz 1.0443 6 B :dxx 0.1544 7 B :dyy 0.1544 8 B :dzz -0.2437 9 F :s -0.3417 10 F :s -1.2814 11 F :s 3.1196 12 F :pz -0.0445 13 F :pz -1.2728 14 F :dxx -0.3205 15 F :dyy -0.3205 16 F :dzz 0.6287 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880 2 B :px 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905 3 B :dxz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237 4 F :px -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185 5 F :px 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979 6 F :dxz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880 2 B :py 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905 3 B :dyz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237 4 F :py -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185 5 F :py 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979 6 F :dyz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9962 -0.1391 2 F :dxy -0.0310 1.0054 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 15:37:54 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4163 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6863 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3220417582360255 Iter. 1: Coupled cluster CC2 energy : -124.3218030099843929 Iter. 2: Coupled cluster CC2 energy : -124.3247109876445506 Iter. 3: Coupled cluster CC2 energy : -124.3255359281018571 Iter. 4: Coupled cluster CC2 energy : -124.3255192769030231 Iter. 5: Coupled cluster CC2 energy : -124.3255151419495945 Iter. 6: Coupled cluster CC2 energy : -124.3255161963812157 Iter. 7: Coupled cluster CC2 energy : -124.3255162448469235 Iter. 8: Coupled cluster CC2 energy : -124.3255161579568977 Iter. 9: Coupled cluster CC2 energy : -124.3255161568457510 CC2 energy converged to within 0.10D-07 is -124.325516156846 Final 2-norm of the CC vector function: 3.83720335D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total MP2 energy: -124.3220417582 Total CC2 energy: -124.3255161568 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3865928737 10.5197272192 2 0.5374315556 14.6242565450 3 0.5840133031 15.8918103734 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.938923283141349 @@ 1 2 -123.788084601283103 @@ 1 3 -123.741502853781469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6580 % Double Excitation Contribution : 2.3420 % ||T1||/||T2|| : 6.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043148 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.095893 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.032821 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.033694 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.032818 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.033694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9854 % Double Excitation Contribution : 4.0146 % ||T1||/||T2|| : 4.8897 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 | 34 | | 0.671954 | | 3 3 | 1 1 | 39 | | -0.671958 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072214 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.042566 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072217 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.042566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2670 % Double Excitation Contribution : 3.7330 % ||T1||/||T2|| : 5.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.763408 | | 2 2 | 1 1 | 34 | | 0.411629 | | 3 3 | 1 1 | 39 | | 0.411625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.038690 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.047409 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.078440 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.047407 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063151 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.063152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038642 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3463153801 9.4237208653 2 0.4821253441 13.1192979765 3 0.5010618408 13.6345862616 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.979200776761644 @@ 1 2 -123.843390812713977 @@ 1 3 -123.824454316093991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5202 % Double Excitation Contribution (+/-): 0.1166 % / 0.3632 % ||T1||/||T2|| : 14.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032186 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.019445 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.013981 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.015535 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.013982 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.015535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7571 % Double Excitation Contribution (+/-): 0.0598 % / 0.1831 % ||T1||/||T2|| : 20.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.968077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.010205 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.010239 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.016279 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.016277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199757 Printed all double excitations greater than 0.009857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.6092 % / 0.6205 % ||T1||/||T2|| : 8.9622 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 | 34 | | 0.660619 | | 3 3 | 1 1 | 39 | | 0.660688 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022178 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659127963 7.2358552671 2 0.5326996306 14.4954943173 3 0.6341044207 17.2548590200 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.059603360523738 @@ 2 2 -123.792816526225522 @@ 2 3 -123.691411736177642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6291 % Double Excitation Contribution : 2.3709 % ||T1||/||T2|| : 6.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051210 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050577 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055082 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.044444 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031444 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046084 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.044444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4071 % Double Excitation Contribution : 2.5929 % ||T1||/||T2|| : 6.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.968604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127345 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033920 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.039463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7116 % Double Excitation Contribution : 5.2884 % ||T1||/||T2|| : 4.2319 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 | | 0.937875 | | 2 1 | 2 2 | 7 | | -0.207650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062078 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089300 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.046069 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.101628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045993 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498575860 4.0778323497 2 0.5026446225 13.6776559441 3 0.6103274692 16.6078552594 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.175658570836774 @@ 2 2 -123.822871534340067 @@ 2 3 -123.715188687606670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7386 % Double Excitation Contribution (+/-): 0.0532 % / 0.2081 % ||T1||/||T2|| : 19.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953926 | | 2 1 | 2 3 | 12 | | -0.289850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7221 % Double Excitation Contribution (+/-): 0.0492 % / 0.2286 % ||T1||/||T2|| : 18.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.284403 | | 2 1 | 2 3 | 12 | | 0.955814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.013207 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011011 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017724 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014815 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.019441 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.012890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199722 Printed all double excitations greater than 0.010543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2360 % Double Excitation Contribution (+/-): 0.5723 % / 1.1917 % ||T1||/||T2|| : 7.4626 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 | | 0.950808 | | 2 1 | 2 2 | 7 | | -0.262703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.027845 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039007 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044403 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.041840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026563 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659127963 7.2358552671 2 0.5326996306 14.4954943173 3 0.6341044207 17.2548590200 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.059603360523738 @@ 3 2 -123.792816526225522 @@ 3 3 -123.691411736177628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6291 % Double Excitation Contribution : 2.3709 % ||T1||/||T2|| : 6.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051210 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050577 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055082 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044444 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031444 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046084 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.044444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4071 % Double Excitation Contribution : 2.5929 % ||T1||/||T2|| : 6.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.968604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127345 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033920 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.039463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7116 % Double Excitation Contribution : 5.2884 % ||T1||/||T2|| : 4.2319 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 | | 0.937875 | | 3 1 | 2 2 | 7 | | -0.207650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062078 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.101628 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.089300 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.046069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045993 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498575860 4.0778323497 2 0.5026446225 13.6776559441 3 0.6103274692 16.6078552594 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.175658570836774 @@ 3 2 -123.822871534340052 @@ 3 3 -123.715188687606656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7386 % Double Excitation Contribution (+/-): 0.0532 % / 0.2081 % ||T1||/||T2|| : 19.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953926 | | 3 1 | 2 3 | 12 | | -0.289850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7221 % Double Excitation Contribution (+/-): 0.0492 % / 0.2286 % ||T1||/||T2|| : 18.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.284403 | | 3 1 | 2 3 | 12 | | 0.955814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.013207 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011011 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017724 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014815 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.019441 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.012890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199722 Printed all double excitations greater than 0.010543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2360 % Double Excitation Contribution (+/-): 0.5723 % / 1.1917 % ||T1||/||T2|| : 7.4626 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 | | 0.950808 | | 3 1 | 2 2 | 7 | | -0.262703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.027845 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.041840 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.044403 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026563 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5360806679 14.5874970212 2 0.5374316826 14.6242600008 3 0.8678783118 23.6161701909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.789435488967712 @@ 4 2 -123.788084474283721 @@ 4 3 -123.457637845008222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4331 % Double Excitation Contribution : 4.5669 % ||T1||/||T2|| : 4.5713 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 | 12 | | 0.669043 | | 3 2 | 1 1 | 7 | | -0.669043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065413 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065413 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065413 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8088 % Double Excitation Contribution : 5.1912 % ||T1||/||T2|| : 4.2736 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 | 12 | | 0.667824 | | 3 2 | 1 1 | 7 | | 0.667824 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075206 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068337 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068337 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7640 % Double Excitation Contribution : 6.2360 % ||T1||/||T2|| : 3.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.655964 | | 3 2 | 2 1 | 8 | | 0.655964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.051674 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.068086 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.073752 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.068086 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.073752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.193664 Printed all double excitations greater than 0.049944 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5193246586 14.1315428155 2 0.5343698480 14.5409432436 3 0.8638560271 23.5067182557 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.806191498222006 @@ 4 2 -123.791146308864811 @@ 4 3 -123.461660129739798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5924 % Double Excitation Contribution (+/-): 0.3700 % / 1.0376 % ||T1||/||T2|| : 8.3691 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 | 12 | | 0.676246 | | 3 2 | 1 1 | 7 | | 0.676246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031105 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027645 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027645 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3679 % Double Excitation Contribution (+/-): 0.3955 % / 1.2367 % ||T1||/||T2|| : 7.7634 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 | 12 | | -0.679274 | | 3 2 | 1 1 | 7 | | 0.679274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036654 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029659 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.029659 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4334 % Double Excitation Contribution (+/-): 0.4056 % / 1.1611 % ||T1||/||T2|| : 7.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.592838 | | 3 2 | 2 1 | 8 | | 0.592838 | | 4 1 | 1 3 | 5 | | 0.471508 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.030031 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.025579 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.032598 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.025579 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.030031 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.032598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025033 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3255161568457510 Iter. 1: Coupled cluster CCSD energy : -124.3293256377392737 Iter. 2: Coupled cluster CCSD energy : -124.3368645539960653 Iter. 3: Coupled cluster CCSD energy : -124.3371184348327034 Iter. 4: Coupled cluster CCSD energy : -124.3369967000252103 Iter. 5: Coupled cluster CCSD energy : -124.3369953453051266 Iter. 6: Coupled cluster CCSD energy : -124.3369758931923457 Iter. 7: Coupled cluster CCSD energy : -124.3369747046618130 Iter. 8: Coupled cluster CCSD energy : -124.3369745910882500 Iter. 9: Coupled cluster CCSD energy : -124.3369746012745338 Iter. 10: Coupled cluster CCSD energy : -124.3369745473158758 Iter. 11: Coupled cluster CCSD energy : -124.3369745518745901 CCSD energy converged to within 0.10D-07 is -124.336974551875 Final 2-norm of the CC vector function: 2.58278944D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3255161568 Total CCSD energy: -124.3369745519 +--------------------------------------------+ ! 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: 1937 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 0.3883084952 10.5664116552 2 0.4850540172 13.1989912256 3 0.5392796316 14.6745452528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.948666056662717 @@ 1 2 -123.851920534636832 @@ 1 3 -123.797694920248333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4751 % Double Excitation Contribution : 4.5249 % ||T1||/||T2|| : 4.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.971246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056163 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.133405 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058690 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044205 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.047742 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044205 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.047742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1446 % Double Excitation Contribution : 66.8554 % ||T1||/||T2|| : 0.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.225094 | | 2 2 | 1 1 | 34 | | 0.361905 | | 3 3 | 1 1 | 39 | | -0.361905 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.471161 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.311542 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.471161 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.311542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.115143 Printed all double excitations greater than 0.163530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1635 % Double Excitation Contribution : 66.8365 % ||T1||/||T2|| : 0.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.410916 | | 1 1 | 3 3 | 25 | | -0.117337 | | 2 2 | 1 1 | 34 | | 0.257668 | | 3 3 | 1 1 | 39 | | 0.257668 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.449137 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.339764 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.449137 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.339764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.115176 Printed all double excitations greater than 0.163507 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3512355818 9.5576063645 2 0.4881179654 13.2823654959 3 0.5014449811 13.6450120412 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.985738970075730 @@ 1 2 -123.848856586487784 @@ 1 3 -123.835529570762489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0980 % Double Excitation Contribution (+/-): 0.1421 % / 0.7599 % ||T1||/||T2|| : 10.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046139 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.031989 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021027 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022749 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021027 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.1031 % / 0.7123 % ||T1||/||T2|| : 11.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.924526 | | 2 2 | 1 1 | 34 | | -0.232546 | | 3 3 | 1 1 | 39 | | -0.232557 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.044754 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.044754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6298 % Double Excitation Contribution (+/-): 0.5493 % / 0.8210 % ||T1||/||T2|| : 8.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.338586 | | 2 2 | 1 1 | 34 | | 0.630243 | | 3 3 | 1 1 | 39 | | 0.630297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.040047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023411 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2656261402 7.2280549563 2 0.5223017565 14.2125537703 3 0.6421658056 17.4742204625 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.071348411705827 @@ 2 2 -123.814672795351541 @@ 2 3 -123.694808746281538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085399 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.068401 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091530 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060693 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.044207 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061078 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8248 % Double Excitation Contribution : 10.1752 % ||T1||/||T2|| : 2.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.931204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.273184 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.082368 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.064554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189552 Printed all double excitations greater than 0.063797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5615 % Double Excitation Contribution : 8.4385 % ||T1||/||T2|| : 3.2940 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 | | 0.910816 | | 2 1 | 2 2 | 7 | | -0.220000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067961 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111774 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.082697 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096040 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.064196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191376 Printed all double excitations greater than 0.058098 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1568993553 4.2694486399 2 0.5069689053 13.7953256635 3 0.6181247725 16.8200306747 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.180075196554483 @@ 2 2 -123.830005646615774 @@ 2 3 -123.718849779355850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0565 % / 0.4111 % ||T1||/||T2|| : 14.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953113 | | 2 1 | 2 3 | 12 | | -0.289173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019545 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028809 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.013939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.0759 % / 0.6938 % ||T1||/||T2|| : 11.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.280834 | | 2 1 | 2 3 | 12 | | 0.954774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022891 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018487 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032511 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018988 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034620 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032913 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.4826 % / 1.4164 % ||T1||/||T2|| : 7.1874 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 | | 0.944934 | | 2 1 | 2 2 | 7 | | -0.278310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.028714 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.036128 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034230 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.030943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2656261402 7.2280549563 2 0.5223017565 14.2125537703 3 0.6421658056 17.4742204625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.071348411705827 @@ 3 2 -123.814672795351555 @@ 3 3 -123.694808746281538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085399 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.068401 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091530 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060693 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.044207 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061078 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8248 % Double Excitation Contribution : 10.1752 % ||T1||/||T2|| : 2.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.931204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.273184 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.082368 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.064554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189552 Printed all double excitations greater than 0.063797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5615 % Double Excitation Contribution : 8.4385 % ||T1||/||T2|| : 3.2940 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 | | 0.910816 | | 3 1 | 2 2 | 7 | | -0.220000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.082697 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111774 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067961 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.096040 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.064196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191376 Printed all double excitations greater than 0.058098 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1568993553 4.2694486399 2 0.5069689053 13.7953256635 3 0.6181247725 16.8200306747 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.180075196554498 @@ 3 2 -123.830005646615788 @@ 3 3 -123.718849779355850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0565 % / 0.4111 % ||T1||/||T2|| : 14.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953113 | | 3 1 | 2 3 | 12 | | -0.289173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019545 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028809 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.013939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.0759 % / 0.6938 % ||T1||/||T2|| : 11.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.280834 | | 3 1 | 2 3 | 12 | | 0.954774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022891 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018487 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018988 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032511 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034620 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032913 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.4826 % / 1.4164 % ||T1||/||T2|| : 7.1874 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 | | 0.944934 | | 3 1 | 2 2 | 7 | | -0.278310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034230 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.036128 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.030943 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.028714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.4850506970 13.1989008786 2 0.5380891916 14.6421517328 3 0.5560386218 15.1305805728 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.851923854828740 @@ 4 2 -123.798885360238273 @@ 4 3 -123.780935930094728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8958 % Double Excitation Contribution : 77.1042 % ||T1||/||T2|| : 0.5449 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 | 12 | | -0.300792 | | 3 2 | 1 1 | 7 | | -0.300792 | | 4 1 | 1 3 | 5 | | -0.187093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.783267 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.258935 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.258935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.095699 Printed all double excitations greater than 0.175618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5692 % Double Excitation Contribution : 5.4308 % ||T1||/||T2|| : 4.1729 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 | 12 | | 0.663379 | | 3 2 | 1 1 | 7 | | -0.663379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.060610 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.060610 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.060610 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.194493 Printed all double excitations greater than 0.046608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4035 % Double Excitation Contribution : 27.5965 % ||T1||/||T2|| : 1.6198 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 | 12 | | 0.575606 | | 3 2 | 1 1 | 7 | | 0.575606 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.433997 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.138640 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.138640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.170181 Printed all double excitations greater than 0.105065 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.4705624434 12.8046554421 2 0.5204174321 14.1612786944 3 0.5498505234 14.9621938503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.866412108477462 @@ 4 2 -123.816557119776590 @@ 4 3 -123.787124028475375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7379 % Double Excitation Contribution (+/-): 0.6513 % / 58.6109 % ||T1||/||T2|| : 0.8291 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 | 12 | | -0.435756 | | 3 2 | 1 1 | 7 | | 0.435756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.681554 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.229282 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.229282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.127652 Printed all double excitations greater than 0.153964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.3697 % / 1.2625 % ||T1||/||T2|| : 7.7630 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 | 12 | | 0.672900 | | 3 2 | 1 1 | 7 | | 0.672900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029180 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.029180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1045 % Double Excitation Contribution (+/-): 0.3676 % / 6.5279 % ||T1||/||T2|| : 3.6745 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 | 12 | | -0.657777 | | 3 2 | 1 1 | 7 | | 0.657777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.203010 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.066283 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.066283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052518 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3369745518745901 Iter. 1: Coupled cluster CC3 energy : -124.3428051081173322 Iter. 2: Coupled cluster CC3 energy : -124.3425770521628948 Iter. 3: Coupled cluster CC3 energy : -124.3429257863761137 Iter. 4: Coupled cluster CC3 energy : -124.3429755202473501 Iter. 5: Coupled cluster CC3 energy : -124.3429744516541149 Iter. 6: Coupled cluster CC3 energy : -124.3429741178283905 Iter. 7: Coupled cluster CC3 energy : -124.3429742210251874 Iter. 8: Coupled cluster CC3 energy : -124.3429742000289338 Iter. 9: Coupled cluster CC3 energy : -124.3429742078492239 CC3 energy converged to within 0.10D-07 is -124.342974207849 Final 2-norm of the CC vector function: 3.27099860D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3369745519 Total CC3 energy: -124.3429742078 +--------------------------------------------+ ! 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: 1937 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= 0.539280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3824588674 10.4072351849 2 0.4608383950 12.5400506242 3 0.5152229106 14.0199285737 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.960515340463616 @@ 1 2 -123.882135812881003 @@ 1 3 -123.827751297263291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7163 % Double Excitation Contribution : 5.2837 % ||T1||/||T2|| : 4.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.967981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061602 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.137003 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058769 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053097 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055184 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053097 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8102 % Double Excitation Contribution : 79.1898 % ||T1||/||T2|| : 0.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.225733 | | 2 2 | 1 1 | 34 | | 0.270356 | | 3 3 | 1 1 | 39 | | -0.270356 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519916 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332772 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519916 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.091236 Printed all double excitations greater than 0.177977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1521 % Double Excitation Contribution : 82.8479 % ||T1||/||T2|| : 0.4550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.280794 | | 1 1 | 3 3 | 25 | | -0.121557 | | 2 2 | 1 1 | 34 | | 0.184285 | | 3 3 | 1 1 | 39 | | 0.184285 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521320 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.351484 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.521320 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.351484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.082830 Printed all double excitations greater than 0.182042 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= 0.515223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382545 10.409585 2 0.461070 12.546357 3 0.515442 14.025901 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= 0.515442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382545 10.409567 2 0.461068 12.546311 3 0.515441 14.025860 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.827533325451370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7220 % Double Excitation Contribution : 5.2780 % ||T1||/||T2|| : 4.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061553 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136969 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058782 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053035 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055138 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053035 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8492 % Double Excitation Contribution : 79.1508 % ||T1||/||T2|| : 0.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.225878 | | 2 2 | 1 1 | 34 | | 0.270635 | | 3 3 | 1 1 | 39 | | -0.270635 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519735 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332796 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519735 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.091322 Printed all double excitations greater than 0.177934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2615 % Double Excitation Contribution : 82.7385 % ||T1||/||T2|| : 0.4568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.281631 | | 1 1 | 3 3 | 25 | | -0.121581 | | 2 2 | 1 1 | 34 | | 0.185068 | | 3 3 | 1 1 | 39 | | 0.185068 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.520831 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.351467 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.520831 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.351467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.083094 Printed all double excitations greater than 0.181921 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= 0.461068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382736 10.414771 2 0.461574 12.560070 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= 0.461574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382734 10.414732 2 0.461570 12.559968 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.881403865235470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7379 % Double Excitation Contribution : 5.2621 % ||T1||/||T2|| : 4.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061437 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136899 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058786 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052818 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054975 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052818 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9872 % Double Excitation Contribution : 79.0128 % ||T1||/||T2|| : 0.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.226007 | | 2 2 | 1 1 | 34 | | 0.271772 | | 3 3 | 1 1 | 39 | | -0.271772 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519156 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332710 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519156 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.091624 Printed all double excitations greater than 0.177778 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382994 10.421784 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382993 10.421765 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.959981387018743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7586 % Double Excitation Contribution : 5.2414 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061316 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136837 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058807 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052524 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054761 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052524 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.501445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3455422441 9.4026827643 2 0.4880228686 13.2797777794 3 0.5033529676 13.6969309955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.997431963772641 @@ 1 2 -123.854951339296491 @@ 1 3 -123.839621240216687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1756 % / 0.8941 % ||T1||/||T2|| : 9.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047094 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026170 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026170 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021670 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0948 % Double Excitation Contribution (+/-): 0.1122 % / 0.7930 % ||T1||/||T2|| : 10.4630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.943417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019412 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047358 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1125 % Double Excitation Contribution (+/-): 0.8483 % / 1.0392 % ||T1||/||T2|| : 7.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.291441 | | 2 2 | 1 1 | 34 | | 0.638420 | | 3 3 | 1 1 | 39 | | 0.638463 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028477 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027934 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028479 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027936 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027477 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= 0.503353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345537 9.402550 2 0.488023 13.279775 3 0.503354 13.696970 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.839619815065461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1756 % / 0.8941 % ||T1||/||T2|| : 9.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047094 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026171 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026171 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021669 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.1122 % / 0.7929 % ||T1||/||T2|| : 10.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.943443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019413 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047355 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1120 % Double Excitation Contribution (+/-): 0.8487 % / 1.0392 % ||T1||/||T2|| : 7.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.291301 | | 2 2 | 1 1 | 34 | | 0.638450 | | 3 3 | 1 1 | 39 | | 0.638492 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028479 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027938 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028480 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027940 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 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= 0.488023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345577 9.403623 2 0.488024 13.279809 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.854950186356959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1756 % / 0.8941 % ||T1||/||T2|| : 9.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047095 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026170 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026170 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021669 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.1122 % / 0.7929 % ||T1||/||T2|| : 10.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.943444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019411 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047356 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346048 9.416438 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346047 9.416409 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.996927544204510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9400 % Double Excitation Contribution (+/-): 0.1734 % / 0.8866 % ||T1||/||T2|| : 9.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047034 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032486 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025070 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.025984 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025070 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.025984 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021502 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.642166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625178267 7.1434734455 2 0.5199862998 14.1495469890 3 0.6364632567 17.3190462125 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.080456381105137 @@ 2 2 -123.822987908002403 @@ 2 3 -123.706510951188235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7851 % Double Excitation Contribution : 5.2149 % ||T1||/||T2|| : 4.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092830 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071288 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093882 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060809 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054270 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060431 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6250 % Double Excitation Contribution : 11.3750 % ||T1||/||T2|| : 2.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.925811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287368 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6119 % Double Excitation Contribution : 18.3881 % ||T1||/||T2|| : 2.1067 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 | | 0.854241 | | 2 1 | 2 2 | 7 | | -0.216174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091062 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230101 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104909 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158944 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.118689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.180679 Printed all double excitations greater than 0.085763 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= 0.636463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262531 7.143836 2 0.519995 14.149781 3 0.636486 17.319678 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.706487732221703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7852 % Double Excitation Contribution : 5.2148 % ||T1||/||T2|| : 4.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092828 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071285 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093881 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060810 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054268 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060432 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6250 % Double Excitation Contribution : 11.3750 % ||T1||/||T2|| : 2.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.925810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287369 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6216 % Double Excitation Contribution : 18.3784 % ||T1||/||T2|| : 2.1074 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 | | 0.854296 | | 2 1 | 2 2 | 7 | | -0.216177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090990 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230062 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104834 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158903 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.118683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.180689 Printed all double excitations greater than 0.085740 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= 0.519995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262815 7.151558 2 0.520178 14.154758 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= 0.520178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262815 7.151547 2 0.520178 14.154751 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.822796652764069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8092 % Double Excitation Contribution : 5.1908 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092500 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071194 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093825 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060801 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053803 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060430 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6735 % Double Excitation Contribution : 11.3265 % ||T1||/||T2|| : 2.7980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.926011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.286821 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188333 Printed all double excitations greater than 0.067310 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263354 7.166227 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263353 7.166202 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 -124.079621136586383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8532 % Double Excitation Contribution : 5.1468 % ||T1||/||T2|| : 4.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.091888 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071052 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093716 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060777 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052960 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060414 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.618125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557846037 4.2391147065 2 0.5044041346 13.7255347048 3 0.6156340152 16.7522537200 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.187189604105654 @@ 2 2 -123.838570073209553 @@ 2 3 -123.727340192660236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4603 % Double Excitation Contribution (+/-): 0.0665 % / 0.4732 % ||T1||/||T2|| : 13.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954357 | | 2 1 | 2 3 | 12 | | -0.284189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017578 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0732 % Double Excitation Contribution (+/-): 0.1002 % / 0.8266 % ||T1||/||T2|| : 10.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.274032 | | 2 1 | 2 3 | 12 | | 0.956138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.039200 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023457 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037147 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032966 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution (+/-): 1.1194 % / 3.5446 % ||T1||/||T2|| : 4.5211 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 | | 0.929899 | | 2 1 | 2 2 | 7 | | -0.278529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048448 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047881 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059179 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074022 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.094192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 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= 0.615634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155788 4.239199 2 0.504407 13.725620 3 0.615625 16.752007 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.727349276458739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4603 % Double Excitation Contribution (+/-): 0.0665 % / 0.4732 % ||T1||/||T2|| : 13.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954355 | | 2 1 | 2 3 | 12 | | -0.284194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017578 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0732 % Double Excitation Contribution (+/-): 0.1002 % / 0.8266 % ||T1||/||T2|| : 10.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.274038 | | 2 1 | 2 3 | 12 | | 0.956136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.039200 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023457 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037147 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032966 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution (+/-): 1.1194 % / 3.5447 % ||T1||/||T2|| : 4.5211 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 | | 0.929899 | | 2 1 | 2 2 | 7 | | -0.278529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048448 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047881 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059179 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074022 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.094193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 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= 0.504407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155958 4.243837 2 0.504611 13.731177 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= 0.504611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155958 4.243830 2 0.504611 13.731171 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.838362961359920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.0661 % / 0.4708 % ||T1||/||T2|| : 13.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954298 | | 2 1 | 2 3 | 12 | | -0.284419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021857 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029719 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019805 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017437 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.0989 % / 0.8211 % ||T1||/||T2|| : 10.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.274434 | | 2 1 | 2 3 | 12 | | 0.956054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023046 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.038930 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023275 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037100 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032961 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019183 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156401 4.255887 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156401 4.255876 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.186573625087675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4702 % Double Excitation Contribution (+/-): 0.0651 % / 0.4646 % ||T1||/||T2|| : 13.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954148 | | 2 1 | 2 3 | 12 | | -0.285002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021692 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029645 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019768 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017046 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014557 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.642166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625178267 7.1434734455 2 0.5199862998 14.1495469890 3 0.6364632567 17.3190462125 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.080456381105137 @@ 3 2 -123.822987908002389 @@ 3 3 -123.706510951188235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7851 % Double Excitation Contribution : 5.2149 % ||T1||/||T2|| : 4.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092830 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071288 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093882 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060809 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054270 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060431 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6250 % Double Excitation Contribution : 11.3750 % ||T1||/||T2|| : 2.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.925811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287368 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6119 % Double Excitation Contribution : 18.3881 % ||T1||/||T2|| : 2.1067 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 | | 0.854241 | | 3 1 | 2 2 | 7 | | -0.216174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104909 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230101 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091062 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158944 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.118689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.180679 Printed all double excitations greater than 0.085763 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= 0.636463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262531 7.143836 2 0.519995 14.149781 3 0.636486 17.319678 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.706487732221717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7852 % Double Excitation Contribution : 5.2148 % ||T1||/||T2|| : 4.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092828 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071285 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093881 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060810 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054268 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060432 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6250 % Double Excitation Contribution : 11.3750 % ||T1||/||T2|| : 2.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.925810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287369 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6216 % Double Excitation Contribution : 18.3784 % ||T1||/||T2|| : 2.1074 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 | | 0.854296 | | 3 1 | 2 2 | 7 | | -0.216177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104834 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230062 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090990 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158903 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.118683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.180689 Printed all double excitations greater than 0.085740 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= 0.519995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262815 7.151558 2 0.520178 14.154758 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= 0.520178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262815 7.151547 2 0.520178 14.154751 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.822796652764069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8092 % Double Excitation Contribution : 5.1908 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092500 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071194 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093825 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060801 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053803 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060430 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6735 % Double Excitation Contribution : 11.3265 % ||T1||/||T2|| : 2.7980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.926011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.286821 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188333 Printed all double excitations greater than 0.067310 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263354 7.166227 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263353 7.166202 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 -124.079621136586397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8532 % Double Excitation Contribution : 5.1468 % ||T1||/||T2|| : 4.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.091888 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071052 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093716 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060777 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052960 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060414 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045373 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.618125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557846037 4.2391147065 2 0.5044041346 13.7255347048 3 0.6156340152 16.7522537200 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.187189604105654 @@ 3 2 -123.838570073209553 @@ 3 3 -123.727340192660236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4603 % Double Excitation Contribution (+/-): 0.0665 % / 0.4732 % ||T1||/||T2|| : 13.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954357 | | 3 1 | 2 3 | 12 | | -0.284189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017578 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0732 % Double Excitation Contribution (+/-): 0.1002 % / 0.8266 % ||T1||/||T2|| : 10.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.274032 | | 3 1 | 2 3 | 12 | | 0.956138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023457 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.039200 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037147 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032966 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution (+/-): 1.1194 % / 3.5446 % ||T1||/||T2|| : 4.5211 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 | | 0.929899 | | 3 1 | 2 2 | 7 | | -0.278529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047881 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074022 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048448 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059179 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.094192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 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= 0.615634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155788 4.239199 2 0.504407 13.725620 3 0.615625 16.752007 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.727349276458739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4603 % Double Excitation Contribution (+/-): 0.0665 % / 0.4732 % ||T1||/||T2|| : 13.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954355 | | 3 1 | 2 3 | 12 | | -0.284194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017578 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0732 % Double Excitation Contribution (+/-): 0.1002 % / 0.8266 % ||T1||/||T2|| : 10.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.274038 | | 3 1 | 2 3 | 12 | | 0.956136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023457 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.039200 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037147 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032966 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution (+/-): 1.1194 % / 3.5447 % ||T1||/||T2|| : 4.5211 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 | | 0.929899 | | 3 1 | 2 2 | 7 | | -0.278529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047881 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074022 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048448 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059179 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.094193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 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= 0.504407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155958 4.243837 2 0.504611 13.731177 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= 0.504611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155958 4.243830 2 0.504611 13.731171 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.838362961359920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.0661 % / 0.4708 % ||T1||/||T2|| : 13.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954298 | | 3 1 | 2 3 | 12 | | -0.284419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021857 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029719 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019805 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017437 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.0989 % / 0.8211 % ||T1||/||T2|| : 10.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.274434 | | 3 1 | 2 3 | 12 | | 0.956054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023046 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023275 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.038930 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037100 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032961 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019183 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156401 4.255887 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156401 4.255876 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.186573625087675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4702 % Double Excitation Contribution (+/-): 0.0651 % / 0.4646 % ||T1||/||T2|| : 13.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954148 | | 3 1 | 2 3 | 12 | | -0.285002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021692 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029645 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019768 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017046 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014557 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.556039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4606690693 12.5354430393 2 0.5377949557 14.6341451665 3 0.5504284705 14.9779205906 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.882305138514425 @@ 4 2 -123.805179252122059 @@ 4 3 -123.792545737359831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4496 % Double Excitation Contribution : 86.5504 % ||T1||/||T2|| : 0.3942 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 | 12 | | -0.217305 | | 3 2 | 1 1 | 7 | | -0.217305 | | 4 1 | 1 3 | 5 | | -0.181573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.837076 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267769 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.073347 Printed all double excitations greater than 0.186065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5482 % Double Excitation Contribution : 7.4518 % ||T1||/||T2|| : 3.5241 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 | 12 | | 0.655189 | | 3 2 | 1 1 | 7 | | -0.655189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077487 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056345 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077487 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077487 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056345 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3597 % Double Excitation Contribution : 18.6403 % ||T1||/||T2|| : 2.0892 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 | 12 | | 0.612759 | | 3 2 | 1 1 | 7 | | 0.612759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.307666 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093286 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.180399 Printed all double excitations greater than 0.086349 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= 0.550428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460725 12.536964 2 0.537801 14.634321 3 0.550440 14.978241 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.792533978346043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4590 % Double Excitation Contribution : 86.5410 % ||T1||/||T2|| : 0.3944 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 | 12 | | -0.217393 | | 3 2 | 1 1 | 7 | | -0.217393 | | 4 1 | 1 3 | 5 | | -0.181606 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.837017 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267773 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.073373 Printed all double excitations greater than 0.186055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5530 % Double Excitation Contribution : 7.4470 % ||T1||/||T2|| : 3.5254 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 | 12 | | 0.655206 | | 3 2 | 1 1 | 7 | | -0.655206 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077445 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056328 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077445 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077445 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056328 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3535 % Double Excitation Contribution : 18.6465 % ||T1||/||T2|| : 2.0888 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 | 12 | | 0.612737 | | 3 2 | 1 1 | 7 | | 0.612737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.307807 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093342 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.180392 Printed all double excitations greater than 0.086363 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= 0.537801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460851 12.540383 2 0.537818 14.634763 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.805156555828731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4676 % Double Excitation Contribution : 86.5324 % ||T1||/||T2|| : 0.3945 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 | 12 | | -0.217462 | | 3 2 | 1 1 | 7 | | -0.217462 | | 4 1 | 1 3 | 5 | | -0.181666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836956 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267803 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.073396 Printed all double excitations greater than 0.186046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5637 % Double Excitation Contribution : 7.4363 % ||T1||/||T2|| : 3.5281 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 | 12 | | 0.655246 | | 3 2 | 1 1 | 7 | | -0.655246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077351 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056284 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077351 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077351 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056284 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054539 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461581 12.560245 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461574 12.560064 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.881400339400869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6115 % Double Excitation Contribution : 86.3885 % ||T1||/||T2|| : 0.3969 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 | 12 | | -0.218880 | | 3 2 | 1 1 | 7 | | -0.218880 | | 4 1 | 1 3 | 5 | | -0.181974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836060 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267902 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.073787 Printed all double excitations greater than 0.185891 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.549851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4426823641 12.0459998922 2 0.5215106156 14.1910257295 3 0.5453511495 14.8397596596 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.900291843759646 @@ 4 2 -123.821463592291622 @@ 4 3 -123.797623058304538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8277 % Double Excitation Contribution (+/-): 1.0214 % / 75.1509 % ||T1||/||T2|| : 0.5593 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 | 12 | | -0.333295 | | 3 2 | 1 1 | 7 | | 0.333295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775750 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254163 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.097627 Printed all double excitations greater than 0.174553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7686 % Double Excitation Contribution (+/-): 0.4842 % / 1.7472 % ||T1||/||T2|| : 6.6192 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 | 12 | | 0.669888 | | 3 2 | 1 1 | 7 | | 0.669888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037763 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031208 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031208 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1928 % Double Excitation Contribution (+/-): 0.4978 % / 4.3094 % ||T1||/||T2|| : 4.4500 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 | 12 | | -0.664118 | | 3 2 | 1 1 | 7 | | 0.664118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.134248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043851 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= 0.545351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442730 12.047290 2 0.521498 14.190677 3 0.545343 14.839525 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.797631673065041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8487 % Double Excitation Contribution (+/-): 1.0212 % / 75.1301 % ||T1||/||T2|| : 0.5596 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 | 12 | | -0.333441 | | 3 2 | 1 1 | 7 | | 0.333441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775640 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254128 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.097670 Printed all double excitations greater than 0.174529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7686 % Double Excitation Contribution (+/-): 0.4842 % / 1.7472 % ||T1||/||T2|| : 6.6192 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 | 12 | | 0.669888 | | 3 2 | 1 1 | 7 | | 0.669888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037763 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031208 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031208 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1900 % Double Excitation Contribution (+/-): 0.4978 % / 4.3122 % ||T1||/||T2|| : 4.4486 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 | 12 | | -0.664108 | | 3 2 | 1 1 | 7 | | 0.664108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.134332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 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= 0.521498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442980 12.054108 2 0.521521 14.191314 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.821452993909816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9026 % Double Excitation Contribution (+/-): 1.0170 % / 75.0804 % ||T1||/||T2|| : 0.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.333816 | | 3 2 | 1 1 | 7 | | 0.333816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775331 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254173 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.097781 Printed all double excitations greater than 0.174468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7759 % Double Excitation Contribution (+/-): 0.4829 % / 1.7412 % ||T1||/||T2|| : 6.6304 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 | 12 | | 0.669919 | | 3 2 | 1 1 | 7 | | 0.669919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037647 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031099 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031099 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029827 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443793 12.076217 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443787 12.076049 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.899187575679292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1857 % Double Excitation Contribution (+/-): 1.0058 % / 74.8085 % ||T1||/||T2|| : 0.5648 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 | 12 | | -0.335773 | | 3 2 | 1 1 | 7 | | 0.335773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.773826 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.253951 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.253951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.098358 Printed all double excitations greater than 0.174143 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0746175825 Total MP2 energy: -124.3220417582 Total CC2 energy: -124.3255161568 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3865929 | 10.51973 | 84847.328 | 97.66 | | ^1A1 | 2 | 0.5374316 | 14.62426 | 117952.591 | 95.99 | | ^1A1 | 3 | 0.5840133 | 15.89181 | 128176.103 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3463154 | 9.42372 | 76007.440 | 99.52 | | ^3A1 | 2 | 0.4821253 | 13.11930 | 105814.281 | 99.76 | | ^3A1 | 3 | 0.5010618 | 13.63459 | 109970.362 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2659128 | 7.23586 | 58361.112 | 97.63 | | ^1B1 | 2 | 0.5326996 | 14.49549 | 116914.054 | 97.41 | | ^1B1 | 3 | 0.6341044 | 17.25486 | 139169.833 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1498576 | 4.07783 | 32889.938 | 99.74 | | ^3B1 | 2 | 0.5026446 | 13.67766 | 110317.742 | 99.72 | | ^3B1 | 3 | 0.6103275 | 16.60786 | 133951.395 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2659128 | 7.23586 | 58361.112 | 97.63 | | ^1B2 | 2 | 0.5326996 | 14.49549 | 116914.054 | 97.41 | | ^1B2 | 3 | 0.6341044 | 17.25486 | 139169.833 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1498576 | 4.07783 | 32889.938 | 99.74 | | ^3B2 | 2 | 0.5026446 | 13.67766 | 110317.742 | 99.72 | | ^3B2 | 3 | 0.6103275 | 16.60786 | 133951.395 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5360807 | 14.58750 | 117656.106 | 95.43 | | ^1A2 | 2 | 0.5374317 | 14.62426 | 117952.619 | 94.81 | | ^1A2 | 3 | 0.8678783 | 23.61617 | 190477.271 | 93.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5193247 | 14.13154 | 113978.587 | 98.59 | | ^3A2 | 2 | 0.5343698 | 14.54094 | 117280.624 | 98.37 | | ^3A2 | 3 | 0.8638560 | 23.50672 | 189594.481 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9389232831 2 ^1A1 -123.7880846013 3 ^1A1 -123.7415028538 1 ^3A1 -123.9792007768 2 ^3A1 -123.8433908127 3 ^3A1 -123.8244543161 1 ^1B1 -124.0596033605 2 ^1B1 -123.7928165262 3 ^1B1 -123.6914117362 1 ^3B1 -124.1756585708 2 ^3B1 -123.8228715343 3 ^3B1 -123.7151886876 1 ^1B2 -124.0596033605 2 ^1B2 -123.7928165262 3 ^1B2 -123.6914117362 1 ^3B2 -124.1756585708 2 ^3B2 -123.8228715343 3 ^3B2 -123.7151886876 1 ^1A2 -123.7894354890 2 ^1A2 -123.7880844743 3 ^1A2 -123.4576378450 1 ^3A2 -123.8061914982 2 ^3A2 -123.7911463089 3 ^3A2 -123.4616601297 Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3255161568 Total CCSD energy: -124.3369745519 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3883085 | 10.56641 | 85223.863 | 95.48 | | ^1A1 | 2 | 0.4850540 | 13.19899 | 106457.051 | 33.14 | | ^1A1 | 3 | 0.5392796 | 14.67455 | 118358.197 | 33.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3512356 | 9.55761 | 77087.299 | 99.10 | | ^3A1 | 2 | 0.4881180 | 13.28237 | 107129.510 | 99.18 | | ^3A1 | 3 | 0.5014450 | 13.64501 | 110054.451 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2656261 | 7.22805 | 58298.199 | 95.31 | | ^1B1 | 2 | 0.5223018 | 14.21255 | 114631.984 | 89.82 | | ^1B1 | 3 | 0.6421658 | 17.47422 | 140939.102 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1568994 | 4.26945 | 34435.428 | 99.53 | | ^3B1 | 2 | 0.5069689 | 13.79533 | 111266.813 | 99.23 | | ^3B1 | 3 | 0.6181248 | 16.82003 | 135662.705 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2656261 | 7.22805 | 58298.199 | 95.31 | | ^1B2 | 2 | 0.5223018 | 14.21255 | 114631.984 | 89.82 | | ^1B2 | 3 | 0.6421658 | 17.47422 | 140939.102 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1568994 | 4.26945 | 34435.428 | 99.53 | | ^3B2 | 2 | 0.5069689 | 13.79533 | 111266.813 | 99.23 | | ^3B2 | 3 | 0.6181248 | 16.82003 | 135662.705 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4850507 | 13.19890 | 106456.322 | 22.90 | | ^1A2 | 2 | 0.5380892 | 14.64215 | 118096.926 | 94.57 | | ^1A2 | 3 | 0.5560386 | 15.13058 | 122036.370 | 72.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4705624 | 12.80466 | 103276.518 | 40.74 | | ^3A2 | 2 | 0.5204174 | 14.16128 | 114218.423 | 98.37 | | ^3A2 | 3 | 0.5498505 | 14.96219 | 120678.240 | 93.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9486660567 2 ^1A1 -123.8519205346 3 ^1A1 -123.7976949202 1 ^3A1 -123.9857389701 2 ^3A1 -123.8488565865 3 ^3A1 -123.8355295708 1 ^1B1 -124.0713484117 2 ^1B1 -123.8146727954 3 ^1B1 -123.6948087463 1 ^3B1 -124.1800751966 2 ^3B1 -123.8300056466 3 ^3B1 -123.7188497794 1 ^1B2 -124.0713484117 2 ^1B2 -123.8146727954 3 ^1B2 -123.6948087463 1 ^3B2 -124.1800751966 2 ^3B2 -123.8300056466 3 ^3B2 -123.7188497794 1 ^1A2 -123.8519238548 2 ^1A2 -123.7988853602 3 ^1A2 -123.7809359301 1 ^3A2 -123.8664121085 2 ^3A2 -123.8165571198 3 ^3A2 -123.7871240285 Total SCF energy: -124.0746175825 Total RSTAR energy: -124.3369745519 Total CC3 energy: -124.3429742078 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3829928 | 10.42176 | 84057.207 | 94.76 | | ^1A1 | 2 | 0.4615703 | 12.55997 | 101302.980 | 20.99 | | ^1A1 | 3 | 0.5154409 | 14.02586 | 113126.197 | 17.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3460467 | 9.41641 | 75948.463 | 98.94 | | ^3A1 | 2 | 0.4880240 | 13.27981 | 107108.891 | 99.09 | | ^3A1 | 3 | 0.5033544 | 13.69697 | 110473.519 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2633531 | 7.16620 | 57799.318 | 94.85 | | ^1B1 | 2 | 0.5201776 | 14.15475 | 114165.776 | 88.67 | | ^1B1 | 3 | 0.6364865 | 17.31968 | 139692.633 | 81.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564006 | 4.25588 | 34325.960 | 99.47 | | ^3B1 | 2 | 0.5046112 | 13.73117 | 110749.366 | 99.08 | | ^3B1 | 3 | 0.6156249 | 16.75201 | 135114.054 | 95.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2633531 | 7.16620 | 57799.318 | 94.85 | | ^1B2 | 2 | 0.5201776 | 14.15475 | 114165.776 | 88.67 | | ^1B2 | 3 | 0.6364865 | 17.31968 | 139692.633 | 81.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564006 | 4.25588 | 34325.960 | 99.47 | | ^3B2 | 2 | 0.5046112 | 13.73117 | 110749.366 | 99.08 | | ^3B2 | 3 | 0.6156249 | 16.75201 | 135114.054 | 95.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4615739 | 12.56006 | 101303.754 | 13.61 | | ^1A2 | 2 | 0.5378177 | 14.63476 | 118037.330 | 92.56 | | ^1A2 | 3 | 0.5504402 | 14.97824 | 120807.665 | 81.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4437866 | 12.07605 | 97399.907 | 24.19 | | ^3A2 | 2 | 0.5215212 | 14.19131 | 114460.675 | 97.78 | | ^3A2 | 3 | 0.5453425 | 14.83953 | 119688.851 | 95.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9599813870 2 ^1A1 -123.8814038652 3 ^1A1 -123.8275333255 1 ^3A1 -123.9969275442 2 ^3A1 -123.8549501864 3 ^3A1 -123.8396198151 1 ^1B1 -124.0796211366 2 ^1B1 -123.8227966528 3 ^1B1 -123.7064877322 1 ^3B1 -124.1865736251 2 ^3B1 -123.8383629614 3 ^3B1 -123.7273492765 1 ^1B2 -124.0796211366 2 ^1B2 -123.8227966528 3 ^1B2 -123.7064877322 1 ^3B2 -124.1865736251 2 ^3B2 -123.8383629614 3 ^3B2 -123.7273492765 1 ^1A2 -123.8814003394 2 ^1A2 -123.8051565558 3 ^1A2 -123.7925339783 1 ^3A2 -123.8991875757 2 ^3A2 -123.8214529939 3 ^3A2 -123.7976316731 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 792.932 113.488 Date and time (Linux) : Wed Oct 9 15:39:48 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 13 seconds Total wall time used in DALTON: 1 minute 54 seconds Date and time (Linux) : Wed Oct 9 15:39:48 2019 Host name : nazare076.cluster