************************************************************************ *************** 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 15:39:50 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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.28408899 Isotope 1 5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.910163 0.000000 1.000000 0.000000 IC 23.910163 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21136.58 MHz ( 0.705040 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907 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 -26.383091 -7.695872 -1.624712 -0.784499 -0.445271 -0.251654 Huckel EWMO eigenvalues for symmetry : 2 -0.740164 -0.299736 Huckel EWMO eigenvalues for symmetry : 3 -0.740164 -0.299736 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:50 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 -123.906924432 1.29D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988496 @ MULPOP B 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.972841104 7.46D-01 -6.59D-02 5 1 1 0 Virial theorem: -V/T = 2.013989 @ MULPOP B 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -123.993976063 1.14D-01 -2.11D-02 5 1 1 0 Virial theorem: -V/T = 2.004551 @ MULPOP B 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.996178707 4.67D-02 -2.20D-03 5 1 1 0 Virial theorem: -V/T = 2.003763 @ MULPOP B 0.53; F -0.53; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.996862632 1.86D-02 -6.84D-04 5 1 1 0 Virial theorem: -V/T = 2.003853 @ MULPOP B 0.53; F -0.53; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -123.996988677 2.88D-03 -1.26D-04 5 1 1 0 Virial theorem: -V/T = 2.003839 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 7 -123.996990489 3.88D-04 -1.81D-06 5 1 1 0 Virial theorem: -V/T = 2.003817 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 8 -123.996990513 7.92D-05 -2.40D-08 5 1 1 0 Virial theorem: -V/T = 2.003819 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 9 -123.996990514 7.20D-06 -4.74D-10 5 1 1 0 Virial theorem: -V/T = 2.003818 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 10 -123.996990514 1.09D-06 -6.93D-12 5 1 1 0 Virial theorem: -V/T = 2.003818 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 11 -123.996990514 3.04D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.996990513857 3.04D-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 -26.22605355 -7.82944959 -1.46277682 -0.63629195 -0.46204028 0.13626012 0.39955553 0.45332266 0.84474946 1.02181801 1.59532770 1.62985056 2.25410218 4.07091207 4.20972566 8.08655639 2 B1 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569 4.09225614 3 B2 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569 4.09225614 4 A2 0.84474946 4.07091207 E(LUMO) : 0.02436469 au (symmetry 3) - E(HOMO) : -0.46204028 au (symmetry 1) ------------------------------------------ gap : 0.48640497 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.996990513857 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -136.854133370999 @ Final gradient norm: 0.000000303615 Date and time (Linux) : Wed Oct 9 15:39:50 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 -0.0001 0.9996 -0.0036 -0.0221 0.0146 0.0218 0.5914 2 B :s -0.0002 -0.0009 0.0596 -0.7900 0.7724 0.3912 2.5631 3 B :s 0.0005 0.0033 -0.0061 0.1810 -0.0089 -0.0589 -3.4988 4 B :pz 0.0003 0.0029 0.0522 -0.1206 -0.4250 0.6846 -0.6246 5 B :pz 0.0003 -0.0020 -0.0081 0.0671 0.0679 0.4345 0.5668 6 B :dxx -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640 7 B :dyy -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640 8 B :dzz 0.0002 -0.0005 0.0073 -0.0136 -0.0253 -0.0206 0.1940 9 F :s 1.0004 0.0001 -0.0074 0.0034 0.0023 0.0174 0.0004 10 F :s 0.0029 0.0004 0.9512 0.1559 0.0016 -0.1637 0.0680 11 F :s -0.0013 -0.0006 0.0295 0.0301 -0.0126 -0.3360 0.1022 12 F :pz -0.0008 -0.0006 -0.0264 0.6310 0.5581 0.3888 -0.0259 13 F :pz 0.0009 0.0009 -0.0038 0.0289 0.0477 0.1292 -0.0316 Orbital 8 9 10 11 12 13 14 1 B :s -0.2565 0.0000 -0.0586 -0.1588 -0.0554 0.1119 0.0000 2 B :s -1.1648 0.0000 -0.0193 -2.5037 0.2349 0.4225 0.0000 3 B :s 1.5027 -0.0000 0.4959 -0.1802 0.4578 -0.7676 -0.0000 4 B :pz -1.5065 0.0000 0.1412 0.0187 -0.4639 -0.4322 0.0000 5 B :pz 1.8224 -0.0000 0.2338 0.0492 0.3473 -0.3724 -0.0000 6 B :dxx -0.0567 -0.4999 -0.3834 0.7071 -0.2359 0.0992 0.0092 7 B :dyy -0.0567 0.4999 -0.3834 0.7071 -0.2359 0.0992 -0.0092 8 B :dzz -0.0379 0.0000 0.5945 0.8350 -0.2352 -0.4121 -0.0000 9 F :s 0.0342 0.0000 -0.0424 0.0242 0.1760 -0.6481 0.0000 10 F :s 0.0355 0.0000 -0.4178 0.0425 0.7951 -2.6374 0.0000 11 F :s -0.4933 -0.0000 -0.0439 -0.1667 -1.0260 3.9550 -0.0000 12 F :pz -0.2681 -0.0000 0.0893 0.3663 1.2345 0.5164 -0.0000 13 F :pz 0.1315 0.0000 0.4151 -0.1861 -1.6504 -1.1252 0.0000 14 F :dxx 0.0171 -0.0034 -0.0132 0.0048 0.0528 -0.1166 -0.5000 15 F :dyy 0.0171 0.0034 -0.0132 0.0048 0.0528 -0.1166 0.5000 16 F :dzz 0.0027 -0.0000 -0.0015 0.0186 0.0316 -0.1845 -0.0000 Orbital 15 2 B :s 0.1310 3 B :s 0.0734 4 B :pz -0.2609 5 B :pz 0.0550 6 B :dxx -0.0278 7 B :dyy -0.0278 8 B :dzz -0.2419 9 F :s -0.1032 10 F :s -0.4306 11 F :s 0.6006 12 F :pz 0.1149 13 F :pz -0.3229 14 F :dxx -0.2903 15 F :dyy -0.2903 16 F :dzz 0.5861 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196 2 B :px -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215 3 B :dxz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075 4 F :px -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407 5 F :px -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693 6 F :dxz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196 2 B :py -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215 3 B :dyz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075 4 F :py -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407 5 F :py -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693 6 F :dyz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9999 -0.0185 2 F :dxy -0.0068 1.0000 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 15:39:50 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 -26.2261 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8294 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 : -124.2594432315058839 Iter. 1: Coupled cluster CC2 energy : -124.2584296716140528 Iter. 2: Coupled cluster CC2 energy : -124.2666073229322024 Iter. 3: Coupled cluster CC2 energy : -124.2723442123706974 Iter. 4: Coupled cluster CC2 energy : -124.2745833666566710 Iter. 5: Coupled cluster CC2 energy : -124.2753702823895594 Iter. 6: Coupled cluster CC2 energy : -124.2754757386481970 Iter. 7: Coupled cluster CC2 energy : -124.2756550174961632 Iter. 8: Coupled cluster CC2 energy : -124.2756512107183653 Iter. 9: Coupled cluster CC2 energy : -124.2756473011653924 Iter. 10: Coupled cluster CC2 energy : -124.2756493579739328 Iter. 11: Coupled cluster CC2 energy : -124.2756473405253672 Iter. 12: Coupled cluster CC2 energy : -124.2756471005964585 Iter. 13: Coupled cluster CC2 energy : -124.2756467057370173 Iter. 14: Coupled cluster CC2 energy : -124.2756457213651942 Iter. 15: Coupled cluster CC2 energy : -124.2756456032902435 Iter. 16: Coupled cluster CC2 energy : -124.2756455466624885 Iter. 17: Coupled cluster CC2 energy : -124.2756455485824603 CC2 energy converged to within 0.10D-07 is -124.275645548582 Final 2-norm of the CC vector function: 8.93102022D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total MP2 energy: -124.2594432315 Total CC2 energy: -124.2756455486 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698691781 4.6223754694 2 0.1734907771 4.7209241914 3 0.3367478748 9.1633758039 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.105776370530521 @@ 1 2 -124.102154771523843 @@ 1 3 -123.938897673750660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5163 % Double Excitation Contribution : 14.4837 % ||T1||/||T2|| : 2.4299 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 | | 0.637039 | | 3 3 | 1 1 | 39 | | 0.637039 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097746 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.097746 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.129815 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.219438 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.129815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.184950 Printed all double excitations greater than 0.076115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2667 % Double Excitation Contribution : 10.7333 % ||T1||/||T2|| : 2.8839 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 | | -0.661423 | | 3 3 | 1 1 | 39 | | 0.661423 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.073700 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.104905 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.073700 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.104905 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.134083 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188962 Printed all double excitations greater than 0.065523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5512 % Double Excitation Contribution : 7.4488 % ||T1||/||T2|| : 3.5249 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 | | 0.924150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.126776 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.056932 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.097339 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.097339 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054585 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1694831599 4.6118713821 2 0.1736797220 4.7260656450 3 0.2198627932 5.9827709390 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.106162388646865 @@ 1 2 -124.101965826574911 @@ 1 3 -124.055782755391917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7583 % Double Excitation Contribution (+/-): 2.4635 % / 1.7782 % ||T1||/||T2|| : 4.7513 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 | | 0.683573 | | 3 3 | 1 1 | 39 | | 0.683573 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.055261 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.051684 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055261 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051684 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.105337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4379 % Double Excitation Contribution (+/-): 1.3234 % / 3.2387 % ||T1||/||T2|| : 4.5738 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 | | 0.683963 | | 3 3 | 1 1 | 39 | | -0.683963 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054088 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.054076 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.054088 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.054076 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.116848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.3213 % / 0.7339 % ||T1||/||T2|| : 9.6832 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 | | 0.963609 | | 1 1 | 3 3 | 25 | | -0.204788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.020569 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.029257 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.036154 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.029257 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.036154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 ******************************************************************************* -------------------------- 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. 6 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 0.1789794170 4.8702776807 2 0.2811316208 7.6499805469 3 0.3554968765 9.6735620907 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.096666131617027 @@ 2 2 -123.994513927793406 @@ 2 3 -123.920148672125691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7991 % Double Excitation Contribution : 8.2009 % ||T1||/||T2|| : 3.3457 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 | | 0.279852 | | 2 1 | 1 3 | 11 | | 0.901990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091008 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.102889 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.068248 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.076787 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191624 Printed all double excitations greater than 0.057274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3345 % Double Excitation Contribution : 9.6655 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.933015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.087813 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.153026 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.128658 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.130123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0748 % Double Excitation Contribution : 6.9252 % ||T1||/||T2|| : 3.6661 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 | | 0.895607 | | 2 1 | 1 3 | 11 | | -0.317133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052723 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.052708 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.105974 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.087745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.052632 ******************************************************************************* -------------------------- 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. 6 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 0.1052927258 2.8651608158 2 0.2599977484 7.0748986260 3 0.2711459071 7.3782554563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.170352822798165 @@ 2 2 -124.015647800160409 @@ 2 3 -124.004499641437420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1068 % Double Excitation Contribution (+/-): 0.2104 % / 0.6827 % ||T1||/||T2|| : 10.5339 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 | | 0.956057 | | 2 1 | 2 3 | 12 | | -0.209455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 | | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.022778 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.028245 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.022098 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.022820 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1392 % Double Excitation Contribution (+/-): 0.6989 % / 2.1618 % ||T1||/||T2|| : 5.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.737435 | | 2 1 | 1 2 | 6 | | -0.617140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053943 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043964 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049342 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.042449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution (+/-): 0.7387 % / 2.4730 % ||T1||/||T2|| : 5.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.695017 | | 2 1 | 1 2 | 6 | | 0.662661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.055844 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.041777 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.047076 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.041921 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.036750 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.040941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 ******************************************************************************* -------------------------- 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. 6 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 0.1789794170 4.8702776807 2 0.2811316208 7.6499805469 3 0.3554968765 9.6735620907 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.096666131617027 @@ 3 2 -123.994513927793406 @@ 3 3 -123.920148672125691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7991 % Double Excitation Contribution : 8.2009 % ||T1||/||T2|| : 3.3457 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 | | 0.279852 | | 3 1 | 1 3 | 11 | | 0.901990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.102889 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068985 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091008 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.068248 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.076787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191624 Printed all double excitations greater than 0.057274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3345 % Double Excitation Contribution : 9.6655 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.087813 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.128658 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.153026 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.130123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0748 % Double Excitation Contribution : 6.9252 % ||T1||/||T2|| : 3.6661 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 | | 0.895607 | | 3 1 | 1 3 | 11 | | -0.317133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052708 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.087745 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.052723 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.105974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.052632 ******************************************************************************* -------------------------- 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. 6 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 0.1052927258 2.8651608158 2 0.2599977484 7.0748986260 3 0.2711459071 7.3782554563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.170352822798165 @@ 3 2 -124.015647800160409 @@ 3 3 -124.004499641437420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1068 % Double Excitation Contribution (+/-): 0.2104 % / 0.6827 % ||T1||/||T2|| : 10.5339 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 | | 0.956057 | | 3 1 | 2 3 | 12 | | -0.209455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 | | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.022098 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.028245 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.022820 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023719 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.022778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1392 % Double Excitation Contribution (+/-): 0.6989 % / 2.1618 % ||T1||/||T2|| : 5.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.737435 | | 3 1 | 1 2 | 6 | | -0.617140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049342 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053943 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.042449 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution (+/-): 0.7387 % / 2.4730 % ||T1||/||T2|| : 5.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.695017 | | 3 1 | 1 2 | 6 | | 0.662661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.041921 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.047076 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.055844 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036750 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.040941 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.041777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.1734916709 4.7209485132 2 0.1759791528 4.7886363387 3 0.5850830251 15.9209189900 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.102153877714258 @@ 4 2 -124.099666395823817 @@ 4 3 -123.690562523508447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1079 % Double Excitation Contribution : 13.8921 % ||T1||/||T2|| : 2.4896 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 | | 0.649615 | | 3 2 | 1 1 | 7 | | 0.649615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.136314 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103034 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127079 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127079 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.103034 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.136314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185589 Printed all double excitations greater than 0.074544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0699 % Double Excitation Contribution : 12.9301 % ||T1||/||T2|| : 2.5950 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 | | -0.653231 | | 3 2 | 1 1 | 7 | | 0.653231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.122378 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.072886 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103782 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.122378 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.122378 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.072886 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.103782 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.122378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186622 Printed all double excitations greater than 0.071917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0635 % Double Excitation Contribution : 13.9365 % ||T1||/||T2|| : 2.4850 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 | | 0.647548 | | 3 2 | 2 1 | 8 | | 0.647548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.107112 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.121956 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.131638 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.121956 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.107112 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.131638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.185541 Printed all double excitations greater than 0.074663 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.1736801848 4.7260782374 2 0.1752178018 4.7679189255 3 0.5863858024 15.9563693655 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.101965363812184 @@ 4 2 -124.100427746771260 @@ 4 3 -123.689259746142000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4378 % Double Excitation Contribution (+/-): 1.3234 % / 3.2388 % ||T1||/||T2|| : 4.5737 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 | | 0.683962 | | 3 2 | 1 1 | 7 | | 0.683962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.060869 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054090 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054079 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.055985 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055985 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.054090 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.054079 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1090 % Double Excitation Contribution (+/-): 1.3370 % / 3.5541 % ||T1||/||T2|| : 4.4097 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 | | -0.682805 | | 3 2 | 1 1 | 7 | | 0.682805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.068767 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054143 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054184 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.059023 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.059023 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.054143 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.054184 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.068767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4963 % Double Excitation Contribution (+/-): 1.8294 % / 3.6743 % ||T1||/||T2|| : 4.1436 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 | | 0.678923 | | 3 2 | 2 1 | 8 | | 0.678923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | 0.053994 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.056238 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.062359 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.051415 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.067440 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.051415 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.062359 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | 0.053994 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.056238 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.067440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046920 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 : -124.2756455485824603 Iter. 1: Coupled cluster CCSD energy : -124.2621258405765161 Iter. 2: Coupled cluster CCSD energy : -124.2712661825007245 Iter. 3: Coupled cluster CCSD energy : -124.2782711139861362 Iter. 4: Coupled cluster CCSD energy : -124.2777426047532572 Iter. 5: Coupled cluster CCSD energy : -124.2778870857466984 Iter. 6: Coupled cluster CCSD energy : -124.2775049252280013 Iter. 7: Coupled cluster CCSD energy : -124.2774084026426777 Iter. 8: Coupled cluster CCSD energy : -124.2774224309217175 Iter. 9: Coupled cluster CCSD energy : -124.2774303742520488 Iter. 10: Coupled cluster CCSD energy : -124.2774285896798290 Iter. 11: Coupled cluster CCSD energy : -124.2774310401662206 Iter. 12: Coupled cluster CCSD energy : -124.2774307582866840 Iter. 13: Coupled cluster CCSD energy : -124.2774307503317885 CCSD energy converged to within 0.10D-07 is -124.277430750332 Final 2-norm of the CC vector function: 5.73948129D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2756455486 Total CCSD energy: -124.2774307503 +--------------------------------------------+ ! 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 0.2143664503 5.8332078418 2 0.2311537735 6.2900141431 3 0.3587925988 9.7632432581 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.063064299995034 @@ 1 2 -124.046276976801536 @@ 1 3 -123.918638151514017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2353 % Double Excitation Contribution : 7.7647 % ||T1||/||T2|| : 3.4466 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 | | -0.673595 | | 3 3 | 1 1 | 39 | | 0.673595 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.107642 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.107642 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.067210 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0853 % Double Excitation Contribution : 7.9147 % ||T1||/||T2|| : 3.4110 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 | | 0.346869 | | 2 2 | 1 1 | 34 | | 0.614929 | | 3 3 | 1 1 | 39 | | 0.614929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.095876 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.079522 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.079522 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.060340 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.093455 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.060340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4993 % Double Excitation Contribution : 8.5007 % ||T1||/||T2|| : 3.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.840936 | | 2 2 | 1 1 | 34 | | -0.288686 | | 3 3 | 1 1 | 39 | | -0.288686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.124485 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.061881 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.066686 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.066686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058312 -------------------------- 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 0.2024463215 5.5088446371 2 0.2105575561 5.7295625586 3 0.2185492595 5.9470278683 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.074984428800477 @@ 1 2 -124.066873194186996 @@ 1 3 -124.058881490859434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3255 % Double Excitation Contribution (+/-): 1.2072 % / 1.4673 % ||T1||/||T2|| : 6.0324 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 | | -0.262769 | | 2 2 | 1 1 | 34 | | 0.660948 | | 3 3 | 1 1 | 39 | | 0.660948 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054174 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.049754 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.054174 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.049754 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0800 % Double Excitation Contribution (+/-): 0.8826 % / 2.0374 % ||T1||/||T2|| : 5.7659 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 | | 0.690827 | | 3 3 | 1 1 | 39 | | -0.690827 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.051922 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.056969 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.051922 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.056969 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.054710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6909 % Double Excitation Contribution (+/-): 0.2263 % / 1.0828 % ||T1||/||T2|| : 8.6826 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 | | 0.926614 | | 1 1 | 3 3 | 25 | | -0.204155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026660 | | 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | 0.022981 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.033025 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.033025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022883 ******************************************************************************* -------------------------- 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 0.1857682808 5.0550120632 2 0.2800401990 7.6202814485 3 0.3532842528 9.6133535372 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.091662469518582 @@ 2 2 -123.997390551360098 @@ 2 3 -123.924146497571954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0647 % Double Excitation Contribution : 7.9353 % ||T1||/||T2|| : 3.4062 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 | | 0.256610 | | 2 1 | 1 3 | 11 | | 0.908932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.092157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191901 Printed all double excitations greater than 0.056339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.929805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095487 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.073432 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.180924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1996 % Double Excitation Contribution : 14.8004 % ||T1||/||T2|| : 2.3993 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 | | 0.867622 | | 2 1 | 1 3 | 11 | | -0.261590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.098301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.184607 Printed all double excitations greater than 0.076943 ******************************************************************************* -------------------------- 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 0.1144175797 3.1134607211 2 0.2605846651 7.0908694416 3 0.2742034242 7.4614547289 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.163013170651652 @@ 2 2 -124.016846085220735 @@ 2 3 -124.003227326085224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1294 % / 0.7805 % ||T1||/||T2|| : 10.4357 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 | | 0.956146 | | 2 1 | 2 3 | 12 | | -0.210066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.039172 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5390 % Double Excitation Contribution (+/-): 0.3318 % / 2.1292 % ||T1||/||T2|| : 6.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.864115 | | 2 1 | 1 2 | 6 | | -0.426574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.040133 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035989 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.067286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6059 % Double Excitation Contribution (+/-): 0.3711 % / 3.0230 % ||T1||/||T2|| : 5.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.494557 | | 2 1 | 1 2 | 6 | | 0.814758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.038051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036846 ******************************************************************************* -------------------------- 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 0.1857682808 5.0550120632 2 0.2800401990 7.6202814485 3 0.3532842528 9.6133535372 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.091662469518582 @@ 3 2 -123.997390551360098 @@ 3 3 -123.924146497571954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0647 % Double Excitation Contribution : 7.9353 % ||T1||/||T2|| : 3.4062 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 | | 0.256610 | | 3 1 | 1 3 | 11 | | 0.908932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.092157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191901 Printed all double excitations greater than 0.056339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.929805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.073432 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095487 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.180924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1996 % Double Excitation Contribution : 14.8004 % ||T1||/||T2|| : 2.3993 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 | | 0.867622 | | 3 1 | 1 3 | 11 | | -0.261590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.098301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.184607 Printed all double excitations greater than 0.076943 ******************************************************************************* -------------------------- 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 0.1144175797 3.1134607211 2 0.2605846651 7.0908694416 3 0.2742034242 7.4614547289 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.163013170651652 @@ 3 2 -124.016846085220735 @@ 3 3 -124.003227326085224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0901 % Double Excitation Contribution (+/-): 0.1294 % / 0.7805 % ||T1||/||T2|| : 10.4357 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 | | 0.956146 | | 3 1 | 2 3 | 12 | | -0.210066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.039172 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5390 % Double Excitation Contribution (+/-): 0.3318 % / 2.1292 % ||T1||/||T2|| : 6.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.864115 | | 3 1 | 1 2 | 6 | | -0.426574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035989 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.040133 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.067286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6059 % Double Excitation Contribution (+/-): 0.3711 % / 3.0230 % ||T1||/||T2|| : 5.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.494557 | | 3 1 | 1 2 | 6 | | 0.814758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.038051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036846 ******************************************************************************* -------------------------- 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 0.2143600525 5.8330337476 2 0.2159216205 5.8755261751 3 0.4236640569 11.5284854295 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.063070697839663 @@ 4 2 -124.061509129817239 @@ 4 3 -123.853766693384927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3257 % Double Excitation Contribution : 8.6743 % ||T1||/||T2|| : 3.2447 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 | | 0.670267 | | 3 2 | 1 1 | 7 | | 0.670267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.070101 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.107112 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063657 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063657 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.107112 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.070101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191129 Printed all double excitations greater than 0.058904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0480 % Double Excitation Contribution : 7.9520 % ||T1||/||T2|| : 3.4023 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 | | -0.672891 | | 3 2 | 1 1 | 7 | | 0.672891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.060942 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.108387 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.060942 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.060942 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.108387 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.060942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.191883 Printed all double excitations greater than 0.056398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0027 % Double Excitation Contribution : 95.9973 % ||T1||/||T2|| : 0.2042 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 | | 0.050745 | | 3 2 | 1 1 | 7 | | 0.050745 | | 4 1 | 1 2 | 3 | | 0.040332 | | 4 1 | 1 3 | 5 | | -0.182248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.270168 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.270168 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.852553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.040013 Printed all double excitations greater than 0.195956 ******************************************************************************* -------------------------- 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 0.2105531446 5.7294425132 2 0.2139045086 5.8206377668 3 0.3834089528 10.4330883252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.066877605773669 @@ 4 2 -124.063526241768130 @@ 4 3 -123.894021797494716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0799 % Double Excitation Contribution (+/-): 0.8826 % / 2.0376 % ||T1||/||T2|| : 5.7659 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 | | 0.690825 | | 3 2 | 1 1 | 7 | | 0.690825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051917 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056972 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051917 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8514 % Double Excitation Contribution (+/-): 0.8786 % / 2.2700 % ||T1||/||T2|| : 5.5462 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 | | -0.690188 | | 3 2 | 1 1 | 7 | | 0.690188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051571 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056717 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.051571 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.056717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6413 % Double Excitation Contribution (+/-): 7.3134 % / 90.0454 % ||T1||/||T2|| : 0.1647 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 | | -0.114364 | | 3 2 | 1 1 | 7 | | 0.114364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.212764 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.255520 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.212764 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.847619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.032504 Printed all double excitations greater than 0.197341 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 : -124.2774307503317885 Iter. 1: Coupled cluster CC3 energy : -124.2899536479150839 Iter. 2: Coupled cluster CC3 energy : -124.2887178826502605 Iter. 3: Coupled cluster CC3 energy : -124.2907261993816803 Iter. 4: Coupled cluster CC3 energy : -124.2915943924458588 Iter. 5: Coupled cluster CC3 energy : -124.2917843480844908 Iter. 6: Coupled cluster CC3 energy : -124.2916904312553470 Iter. 7: Coupled cluster CC3 energy : -124.2917033147355994 Iter. 8: Coupled cluster CC3 energy : -124.2917080172350381 Iter. 9: Coupled cluster CC3 energy : -124.2917092333023845 Iter. 10: Coupled cluster CC3 energy : -124.2917095965097616 Iter. 11: Coupled cluster CC3 energy : -124.2917098243027141 Iter. 12: Coupled cluster CC3 energy : -124.2917097251291665 Iter. 13: Coupled cluster CC3 energy : -124.2917097087898810 Iter. 14: Coupled cluster CC3 energy : -124.2917096905244847 Iter. 15: Coupled cluster CC3 energy : -124.2917096927972267 CC3 energy converged to within 0.10D-07 is -124.291709692797 Final 2-norm of the CC vector function: 6.30331833D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2774307503 Total CC3 energy: -124.2917096928 +--------------------------------------------+ ! 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= 0.358793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1777355393 4.8364300472 2 0.1838315086 5.0023098097 3 0.3444725854 9.3735758712 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.113974153515173 @@ 1 2 -124.107878184223509 @@ 1 3 -123.947237107394926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7827 % Double Excitation Contribution : 28.2173 % ||T1||/||T2|| : 1.5950 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 | | 0.259955 | | 2 2 | 1 1 | 34 | | 0.554486 | | 3 3 | 1 1 | 39 | | 0.554486 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.161828 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.161828 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166576 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.326919 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.166576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.169449 Printed all double excitations greater than 0.106240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2478 % Double Excitation Contribution : 18.7522 % ||T1||/||T2|| : 2.0815 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 | | -0.629922 | | 3 3 | 1 1 | 39 | | 0.629922 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.180086 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.180086 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.161769 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.161769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.180275 Printed all double excitations greater than 0.086608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8489 % Double Excitation Contribution : 16.1511 % ||T1||/||T2|| : 2.2785 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 | | 0.877044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.186064 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082970 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.106237 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.106237 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.114131 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.100778 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.100778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.183138 Printed all double excitations greater than 0.080377 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= 0.344473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178876 4.867471 2 0.184347 5.016326 3 0.344692 9.379555 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= 0.344692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178858 4.866966 2 0.184342 5.016188 3 0.344688 9.379442 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.947021545867074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2891 % Double Excitation Contribution : 27.7109 % ||T1||/||T2|| : 1.6151 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 | | 0.261070 | | 2 2 | 1 1 | 34 | | 0.556455 | | 3 3 | 1 1 | 39 | | 0.556455 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.160611 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.160611 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164821 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.322558 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.170046 Printed all double excitations greater than 0.105282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4369 % Double Excitation Contribution : 18.5631 % ||T1||/||T2|| : 2.0945 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 | | -0.630683 | | 3 3 | 1 1 | 39 | | 0.630683 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.179201 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.179201 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.160316 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.160316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.180485 Printed all double excitations greater than 0.086170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0076 % Double Excitation Contribution : 15.9924 % ||T1||/||T2|| : 2.2919 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 | | 0.877181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.185121 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082720 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.105548 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.105548 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.112830 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.099872 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.099872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.183311 Printed all double excitations greater than 0.079981 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= 0.184342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189220 5.148940 2 0.189346 5.152363 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= 0.189346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188955 5.141721 2 0.189213 5.148752 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= 0.189213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188960 5.141853 2 0.189215 5.148806 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.102494543958628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6560 % Double Excitation Contribution : 23.3440 % ||T1||/||T2|| : 1.8121 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 | | 0.271645 | | 2 2 | 1 1 | 34 | | 0.572883 | | 3 3 | 1 1 | 39 | | 0.572883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.175107 Printed all double excitations greater than 0.096631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1679 % Double Excitation Contribution : 16.8321 % ||T1||/||T2|| : 2.2228 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 | | -0.637653 | | 3 3 | 1 1 | 39 | | 0.637653 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.170455 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.170455 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.147103 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.147103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.182393 Printed all double excitations greater than 0.082054 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188973 5.142211 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.102736912670167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6560 % Double Excitation Contribution : 23.3440 % ||T1||/||T2|| : 1.8121 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 | | 0.271645 | | 2 2 | 1 1 | 34 | | 0.572883 | | 3 3 | 1 1 | 39 | | 0.572883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.175107 Printed all double excitations greater than 0.096631 -------------------------- 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= 0.218549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847740953 5.0279588994 2 0.1889463940 5.1414929236 3 0.2188372187 5.9548636381 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.106935597491301 @@ 1 2 -124.102763298747647 @@ 1 3 -124.072872474075339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5194 % Double Excitation Contribution (+/-): 4.3934 % / 3.0872 % ||T1||/||T2|| : 3.5168 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 | | 0.669337 | | 3 3 | 1 1 | 39 | | 0.669337 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1780 % Double Excitation Contribution (+/-): 2.2080 % / 5.6140 % ||T1||/||T2|| : 3.4329 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 | | 0.671215 | | 3 3 | 1 1 | 39 | | -0.671215 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192019 Printed all double excitations greater than 0.055936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0055 % Double Excitation Contribution (+/-): 0.4411 % / 1.5534 % ||T1||/||T2|| : 7.0098 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 | | 0.953942 | | 1 1 | 3 3 | 25 | | -0.205185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028246 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= 0.218837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184777 5.028033 2 0.188949 5.141561 3 0.218837 5.954855 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.072872780035723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5194 % Double Excitation Contribution (+/-): 4.3934 % / 3.0872 % ||T1||/||T2|| : 3.5168 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 | | 0.669337 | | 3 3 | 1 1 | 39 | | 0.669337 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1780 % Double Excitation Contribution (+/-): 2.2080 % / 5.6140 % ||T1||/||T2|| : 3.4329 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 | | 0.671215 | | 3 3 | 1 1 | 39 | | -0.671215 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192019 Printed all double excitations greater than 0.055936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0055 % Double Excitation Contribution (+/-): 0.4411 % / 1.5534 % ||T1||/||T2|| : 7.0098 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 | | 0.953942 | | 1 1 | 3 3 | 25 | | -0.205185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028246 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= 0.188949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185367 5.044102 2 0.189637 5.160292 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= 0.189637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185374 5.044280 2 0.189643 5.160454 Converged root to diff. -0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.102066498324277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6897 % Double Excitation Contribution (+/-): 4.2664 % / 3.0439 % ||T1||/||T2|| : 3.5608 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 | | 0.669869 | | 3 3 | 1 1 | 39 | | 0.669869 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088266 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086527 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088266 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086527 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3474 % Double Excitation Contribution (+/-): 2.1669 % / 5.4857 % ||T1||/||T2|| : 3.4738 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 | | 0.671878 | | 3 3 | 1 1 | 39 | | -0.671878 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.085476 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.090984 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.085476 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.090984 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.143891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055327 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185431 5.045826 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.106278996912138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7087 % Double Excitation Contribution (+/-): 4.2513 % / 3.0400 % ||T1||/||T2|| : 3.5658 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 | | 0.669944 | | 3 3 | 1 1 | 39 | | 0.669944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088165 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086457 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088165 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086457 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054005 ******************************************************************************* -------------------------- 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= 0.353284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1805069999 4.9118453268 2 0.2719672394 7.4006050449 3 0.3295894630 8.9685855080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.111202692899525 @@ 2 2 -124.019742453356471 @@ 2 3 -123.962120229844501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3520 % Double Excitation Contribution : 13.6480 % ||T1||/||T2|| : 2.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.261857 | | 2 1 | 1 3 | 11 | | 0.876318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.094981 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.098651 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106341 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.112988 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.102434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.185852 Printed all double excitations greater than 0.073886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0157 % Double Excitation Contribution : 18.9843 % ||T1||/||T2|| : 2.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.873609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.170812 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.152815 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100738 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.248056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.180017 Printed all double excitations greater than 0.087142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4799 % Double Excitation Contribution : 31.5201 % ||T1||/||T2|| : 1.4740 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 | | 0.751704 | | 2 1 | 1 3 | 11 | | -0.285595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.257213 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.203416 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.137579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.165505 Printed all double excitations greater than 0.112286 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= 0.329589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180748 4.918398 2 0.272268 7.408787 3 0.330275 8.987235 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= 0.330275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180740 4.918198 2 0.272256 7.408464 3 0.330256 8.986717 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.961453909209467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5124 % Double Excitation Contribution : 13.4876 % ||T1||/||T2|| : 2.5326 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 | | 0.261410 | | 2 1 | 1 3 | 11 | | 0.877352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093803 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097713 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106034 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111444 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.100719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186024 Printed all double excitations greater than 0.073451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2516 % Double Excitation Contribution : 18.7484 % ||T1||/||T2|| : 2.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.875051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.169326 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.151017 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.099048 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.246961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.180279 Printed all double excitations greater than 0.086599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9156 % Double Excitation Contribution : 31.0844 % ||T1||/||T2|| : 1.4890 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 | | 0.754735 | | 2 1 | 1 3 | 11 | | -0.285577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.253390 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.199415 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.135804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.166031 Printed all double excitations greater than 0.111507 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= 0.272256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181296 4.933311 2 0.272947 7.427265 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= 0.272947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181287 4.933064 2 0.272936 7.426977 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.018773294648128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8793 % Double Excitation Contribution : 13.1207 % ||T1||/||T2|| : 2.5732 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 | | 0.260333 | | 2 1 | 1 3 | 11 | | 0.879729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091097 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.095494 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.105334 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.107931 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.096737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.186418 Printed all double excitations greater than 0.072445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7787 % Double Excitation Contribution : 18.2213 % ||T1||/||T2|| : 2.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.878272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.165934 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.147006 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.095199 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.244527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.180863 Printed all double excitations greater than 0.085373 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182075 4.954508 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182066 4.954273 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.109643516778135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3665 % Double Excitation Contribution : 12.6335 % ||T1||/||T2|| : 2.6297 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 | | 0.258975 | | 2 1 | 1 3 | 11 | | 0.882862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.087392 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.092417 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.104353 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103208 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.091433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.186940 Printed all double excitations greater than 0.071087 ******************************************************************************* -------------------------- 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= 0.274203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1162425099 3.1631195980 2 0.2520984180 6.8599469108 3 0.2636604014 7.1745644833 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.175467182912357 @@ 2 2 -124.039611274802851 @@ 2 3 -124.028049291403690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4065 % Double Excitation Contribution (+/-): 0.2815 % / 1.3120 % ||T1||/||T2|| : 7.8584 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 | | 0.954329 | | 2 1 | 2 3 | 12 | | -0.204960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026879 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032545 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046447 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7404 % Double Excitation Contribution (+/-): 1.4500 % / 6.8096 % ||T1||/||T2|| : 3.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.473360 | | 2 1 | 1 2 | 6 | | -0.796059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.093299 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.109296 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.067293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191562 Printed all double excitations greater than 0.057479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5127 % Double Excitation Contribution (+/-): 1.1080 % / 5.3792 % ||T1||/||T2|| : 3.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.848912 | | 2 1 | 1 2 | 6 | | 0.415519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078131 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065368 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.072263 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058843 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.065999 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.096201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193404 Printed all double excitations greater than 0.050940 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= 0.263660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116269 3.163842 2 0.252312 6.865750 3 0.263801 7.178382 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= 0.263801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116269 3.163844 2 0.252312 6.865749 3 0.263801 7.178394 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.027908572656770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4143 % Double Excitation Contribution (+/-): 0.2795 % / 1.3062 % ||T1||/||T2|| : 7.8780 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 | | 0.954338 | | 2 1 | 2 3 | 12 | | -0.204959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026751 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032384 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046384 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8554 % Double Excitation Contribution (+/-): 1.4210 % / 6.7235 % ||T1||/||T2|| : 3.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.479357 | | 2 1 | 1 2 | 6 | | -0.793283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.091786 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.107698 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.066328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191682 Printed all double excitations greater than 0.057077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5370 % Double Excitation Contribution (+/-): 1.0993 % / 5.3636 % ||T1||/||T2|| : 3.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.845960 | | 2 1 | 1 2 | 6 | | 0.421651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.077540 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.064732 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071647 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058792 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.066028 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.095615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050845 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= 0.252312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116295 3.164556 2 0.252512 6.871214 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= 0.252512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116295 3.164560 2 0.252513 6.871215 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 -124.039197161760057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.2774 % / 1.3002 % ||T1||/||T2|| : 7.8986 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 | | 0.954343 | | 2 1 | 2 3 | 12 | | -0.204988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026592 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032233 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046318 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9720 % Double Excitation Contribution (+/-): 1.3868 % / 6.6412 % ||T1||/||T2|| : 3.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.485027 | | 2 1 | 1 2 | 6 | | -0.790680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.090011 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.105913 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.065191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056667 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116600 3.172848 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116600 3.172854 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 -124.175109464992531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5096 % Double Excitation Contribution (+/-): 0.2563 % / 1.2341 % ||T1||/||T2|| : 8.1301 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 | | 0.954389 | | 2 1 | 2 3 | 12 | | -0.205299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024922 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030659 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.045584 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.039386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024416 ******************************************************************************* -------------------------- 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= 0.353284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1805069999 4.9118453268 2 0.2719672394 7.4006050449 3 0.3295894630 8.9685855080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.111202692899525 @@ 3 2 -124.019742453356486 @@ 3 3 -123.962120229844501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3520 % Double Excitation Contribution : 13.6480 % ||T1||/||T2|| : 2.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.261857 | | 3 1 | 1 3 | 11 | | 0.876318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.098651 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102434 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.094981 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106341 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.112988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.185852 Printed all double excitations greater than 0.073886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0157 % Double Excitation Contribution : 18.9843 % ||T1||/||T2|| : 2.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.873609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.152815 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.170812 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.100738 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.248056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.180017 Printed all double excitations greater than 0.087142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4799 % Double Excitation Contribution : 31.5201 % ||T1||/||T2|| : 1.4740 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 | | 0.751704 | | 3 1 | 1 3 | 11 | | -0.285595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.203416 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.257213 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.137579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.165505 Printed all double excitations greater than 0.112286 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= 0.329589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180748 4.918398 2 0.272268 7.408787 3 0.330275 8.987235 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= 0.330275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180740 4.918198 2 0.272256 7.408464 3 0.330256 8.986717 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.961453909209467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5124 % Double Excitation Contribution : 13.4876 % ||T1||/||T2|| : 2.5326 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 | | 0.261410 | | 3 1 | 1 3 | 11 | | 0.877352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097713 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100719 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.093803 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106034 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.111444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.186024 Printed all double excitations greater than 0.073451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2516 % Double Excitation Contribution : 18.7484 % ||T1||/||T2|| : 2.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.875051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.151017 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.169326 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.099048 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.246961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.180279 Printed all double excitations greater than 0.086599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9156 % Double Excitation Contribution : 31.0844 % ||T1||/||T2|| : 1.4890 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 | | 0.754735 | | 3 1 | 1 3 | 11 | | -0.285577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.199415 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.253390 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.135804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.166031 Printed all double excitations greater than 0.111507 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= 0.272256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181296 4.933311 2 0.272947 7.427265 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= 0.272947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181287 4.933064 2 0.272936 7.426977 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.018773294648128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8793 % Double Excitation Contribution : 13.1207 % ||T1||/||T2|| : 2.5732 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 | | 0.260333 | | 3 1 | 1 3 | 11 | | 0.879729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.095494 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.096737 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091097 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.105334 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.107931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.186418 Printed all double excitations greater than 0.072445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7787 % Double Excitation Contribution : 18.2213 % ||T1||/||T2|| : 2.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.878272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.147006 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.165934 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.095199 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.244527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.180863 Printed all double excitations greater than 0.085373 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182075 4.954508 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182066 4.954273 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.109643516778121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3665 % Double Excitation Contribution : 12.6335 % ||T1||/||T2|| : 2.6297 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 | | 0.258975 | | 3 1 | 1 3 | 11 | | 0.882862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092417 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.091433 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.087392 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.104353 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.103208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.186940 Printed all double excitations greater than 0.071087 ******************************************************************************* -------------------------- 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= 0.274203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1162425099 3.1631195980 2 0.2520984180 6.8599469108 3 0.2636604014 7.1745644833 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.175467182912357 @@ 3 2 -124.039611274802851 @@ 3 3 -124.028049291403690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4065 % Double Excitation Contribution (+/-): 0.2815 % / 1.3120 % ||T1||/||T2|| : 7.8584 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 | | 0.954329 | | 3 1 | 2 3 | 12 | | -0.204960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032545 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046447 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042258 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7404 % Double Excitation Contribution (+/-): 1.4500 % / 6.8096 % ||T1||/||T2|| : 3.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.473360 | | 3 1 | 1 2 | 6 | | -0.796059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.109296 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.093299 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.067293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191562 Printed all double excitations greater than 0.057479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5127 % Double Excitation Contribution (+/-): 1.1080 % / 5.3792 % ||T1||/||T2|| : 3.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.848912 | | 3 1 | 1 2 | 6 | | 0.415519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.072263 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078131 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.065999 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.096201 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058843 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193404 Printed all double excitations greater than 0.050940 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= 0.263660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116269 3.163842 2 0.252312 6.865750 3 0.263801 7.178382 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= 0.263801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116269 3.163844 2 0.252312 6.865749 3 0.263801 7.178394 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.027908572656770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4143 % Double Excitation Contribution (+/-): 0.2795 % / 1.3062 % ||T1||/||T2|| : 7.8780 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 | | 0.954338 | | 3 1 | 2 3 | 12 | | -0.204959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032384 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046384 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042066 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8554 % Double Excitation Contribution (+/-): 1.4210 % / 6.7235 % ||T1||/||T2|| : 3.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.479357 | | 3 1 | 1 2 | 6 | | -0.793283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.107698 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.091786 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.066328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191682 Printed all double excitations greater than 0.057077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5370 % Double Excitation Contribution (+/-): 1.0993 % / 5.3636 % ||T1||/||T2|| : 3.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.845960 | | 3 1 | 1 2 | 6 | | 0.421651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071647 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.077540 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.066028 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.095615 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058792 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.064732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050845 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= 0.252312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116295 3.164556 2 0.252512 6.871214 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= 0.252512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116295 3.164560 2 0.252513 6.871215 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 -124.039197161760057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.2774 % / 1.3002 % ||T1||/||T2|| : 7.8986 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 | | 0.954343 | | 3 1 | 2 3 | 12 | | -0.204988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032233 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046318 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041861 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9720 % Double Excitation Contribution (+/-): 1.3868 % / 6.6412 % ||T1||/||T2|| : 3.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.485027 | | 3 1 | 1 2 | 6 | | -0.790680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.105913 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.090011 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.065191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056667 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116600 3.172848 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116600 3.172854 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 -124.175109464992516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5096 % Double Excitation Contribution (+/-): 0.2563 % / 1.2341 % ||T1||/||T2|| : 8.1301 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 | | 0.954389 | | 3 1 | 2 3 | 12 | | -0.205299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030659 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.045584 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.039386 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024416 ******************************************************************************* -------------------------- 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= 0.423664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812574706 4.9322666743 2 0.1847129387 5.0262947426 3 0.3640178284 9.9054289868 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.110452222164739 @@ 4 2 -124.106996754130179 @@ 4 3 -123.927691864435019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8677 % Double Excitation Contribution : 24.1323 % ||T1||/||T2|| : 1.7731 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 | | 0.608559 | | 3 2 | 1 1 | 7 | | 0.608559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.165415 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179364 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162818 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.162818 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.179364 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.174204 Printed all double excitations greater than 0.098249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4984 % Double Excitation Contribution : 23.5016 % ||T1||/||T2|| : 1.8042 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 | | -0.611095 | | 3 2 | 1 1 | 7 | | 0.611095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.162394 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179471 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162394 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.162394 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.179471 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.162394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.174927 Printed all double excitations greater than 0.096957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5843 % Double Excitation Contribution : 97.4157 % ||T1||/||T2|| : 0.1629 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 | | 0.038565 | | 3 2 | 1 1 | 7 | | 0.038565 | | 4 1 | 1 3 | 5 | | -0.150901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.032151 Printed all double excitations greater than 0.197399 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= 0.364018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183635 4.996951 2 0.186943 5.086982 3 0.366421 9.970823 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= 0.366421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183547 4.994559 2 0.186861 5.084750 3 0.366327 9.968268 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.925382581623751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9764 % Double Excitation Contribution : 23.0236 % ||T1||/||T2|| : 1.8285 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 | | 0.613125 | | 3 2 | 1 1 | 7 | | 0.613125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.159806 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.175872 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156838 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156838 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.175872 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.175472 Printed all double excitations greater than 0.095966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6424 % Double Excitation Contribution : 22.3576 % ||T1||/||T2|| : 1.8635 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 | | -0.615784 | | 3 2 | 1 1 | 7 | | 0.615784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.156123 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.176139 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156123 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.156123 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.176139 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.156123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.176230 Printed all double excitations greater than 0.094568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6272 % Double Excitation Contribution : 97.3728 % ||T1||/||T2|| : 0.1643 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 | | 0.039258 | | 3 2 | 1 1 | 7 | | 0.039258 | | 4 1 | 1 3 | 5 | | -0.152000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.032417 Printed all double excitations greater than 0.197355 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= 0.186861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189277 5.150477 2 0.192237 5.231048 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= 0.192237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189135 5.146624 2 0.192102 5.227366 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= 0.192102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189139 5.146743 2 0.192106 5.227481 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.099603285900741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5944 % Double Excitation Contribution : 20.4056 % ||T1||/||T2|| : 1.9750 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 | | 0.623798 | | 3 2 | 1 1 | 7 | | 0.623798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.146039 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166912 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142236 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142236 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166912 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.178431 Printed all double excitations greater than 0.090345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3221 % Double Excitation Contribution : 19.6779 % ||T1||/||T2|| : 2.0204 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 | | -0.626652 | | 3 2 | 1 1 | 7 | | 0.626652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.140884 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.167532 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140884 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.140884 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.167532 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.140884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.179245 Printed all double excitations greater than 0.088720 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189213 5.148755 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.102496432768518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6316 % Double Excitation Contribution : 20.3684 % ||T1||/||T2|| : 1.9773 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 | | 0.623945 | | 3 2 | 1 1 | 7 | | 0.623945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.145826 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166808 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142012 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142012 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166808 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.178473 Printed all double excitations greater than 0.090263 ******************************************************************************* -------------------------- 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= 0.383409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843352976 5.0160186053 2 0.1848608161 5.0303186932 3 0.3022676294 8.2251205989 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.107374395240356 @@ 4 2 -124.106848876662212 @@ 4 3 -123.989442063358254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9731 % Double Excitation Contribution (+/-): 2.4872 % / 6.5397 % ||T1||/||T2|| : 3.1746 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 | | 0.666489 | | 3 2 | 1 1 | 7 | | 0.666489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.084896 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092047 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097071 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.081354 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.081354 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.092047 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.097071 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.084896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190760 Printed all double excitations greater than 0.060090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5709 % Double Excitation Contribution (+/-): 2.5470 % / 6.8821 % ||T1||/||T2|| : 3.0993 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 | | -0.665032 | | 3 2 | 1 1 | 7 | | 0.665032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.087386 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092803 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097613 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.082391 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.082391 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.092803 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.097613 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.087386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190337 Printed all double excitations greater than 0.061414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9046 % Double Excitation Contribution (+/-): 14.9931 % / 83.1023 % ||T1||/||T2|| : 0.1393 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 | | -0.096602 | | 3 2 | 1 1 | 7 | | 0.096602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.239685 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.369451 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.836160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.027601 Printed all double excitations greater than 0.198086 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= 0.302268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186785 5.082666 2 0.187563 5.103852 3 0.306270 8.334034 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= 0.306270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186679 5.079784 2 0.187443 5.100576 3 0.306082 8.328913 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= 0.306082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186677 5.079741 2 0.187441 5.100538 3 0.306091 8.329156 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.985618846144533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6001 % Double Excitation Contribution (+/-): 2.3431 % / 6.0568 % ||T1||/||T2|| : 3.3023 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 | | 0.668949 | | 3 2 | 1 1 | 7 | | 0.668949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.080087 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089141 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094416 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.076145 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.076145 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.089141 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.094416 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.057965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2046 % Double Excitation Contribution (+/-): 2.3948 % / 6.4006 % ||T1||/||T2|| : 3.2202 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 | | -0.667532 | | 3 2 | 1 1 | 7 | | 0.667532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.083002 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089787 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094864 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.077372 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.077372 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.089787 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.094864 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.083002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9670 % Double Excitation Contribution (+/-): 14.7394 % / 83.2936 % ||T1||/||T2|| : 0.1416 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 | | -0.098208 | | 3 2 | 1 1 | 7 | | 0.098208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.234944 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.366274 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.837755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.028050 Printed all double excitations greater than 0.198023 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= 0.187441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189668 5.161118 2 0.190753 5.190657 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= 0.190753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189598 5.159217 2 0.190668 5.188349 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.101041377129391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3379 % Double Excitation Contribution (+/-): 2.1688 % / 5.4933 % ||T1||/||T2|| : 3.4715 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 | | 0.671843 | | 3 2 | 1 1 | 7 | | 0.671843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074225 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085512 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091025 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069842 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069842 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085512 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.091025 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192185 Printed all double excitations greater than 0.055361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9553 % Double Excitation Contribution (+/-): 2.2107 % / 5.8340 % ||T1||/||T2|| : 3.3809 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 | | -0.670490 | | 3 2 | 1 1 | 7 | | 0.670490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.077608 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.086008 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091352 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.071267 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.071267 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.086008 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.091352 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.077608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191787 Printed all double excitations greater than 0.056726 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189628 5.160028 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.102082153663261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3438 % Double Excitation Contribution (+/-): 2.1674 % / 5.4888 % ||T1||/||T2|| : 3.4729 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 | | 0.671865 | | 3 2 | 1 1 | 7 | | 0.671865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074174 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085486 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.090997 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069796 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069796 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085486 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.090997 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055340 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9969905139 Total MP2 energy: -124.2594432315 Total CC2 energy: -124.2756455486 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1698692 | 4.62238 | 37281.975 | 85.52 | | ^1A1 | 2 | 0.1734908 | 4.72092 | 38076.824 | 89.27 | | ^1A1 | 3 | 0.3367479 | 9.16338 | 73907.615 | 92.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1694832 | 4.61187 | 37197.254 | 95.76 | | ^3A1 | 2 | 0.1736797 | 4.72607 | 38118.293 | 95.44 | | ^3A1 | 3 | 0.2198628 | 5.98277 | 48254.305 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 | | ^1B1 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 | | ^1B1 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 | | ^3B1 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 | | ^3B1 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 | | ^1B2 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 | | ^1B2 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 | | ^3B2 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 | | ^3B2 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1734917 | 4.72095 | 38077.020 | 86.11 | | ^1A2 | 2 | 0.1759792 | 4.78864 | 38622.959 | 87.07 | | ^1A2 | 3 | 0.5850830 | 15.92092 | 128410.880 | 86.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1736802 | 4.72608 | 38118.394 | 95.44 | | ^3A2 | 2 | 0.1752178 | 4.76792 | 38455.862 | 95.11 | | ^3A2 | 3 | 0.5863858 | 15.95637 | 128696.807 | 94.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1057763705 2 ^1A1 -124.1021547715 3 ^1A1 -123.9388976738 1 ^3A1 -124.1061623886 2 ^3A1 -124.1019658266 3 ^3A1 -124.0557827554 1 ^1B1 -124.0966661316 2 ^1B1 -123.9945139278 3 ^1B1 -123.9201486721 1 ^3B1 -124.1703528228 2 ^3B1 -124.0156478002 3 ^3B1 -124.0044996414 1 ^1B2 -124.0966661316 2 ^1B2 -123.9945139278 3 ^1B2 -123.9201486721 1 ^3B2 -124.1703528228 2 ^3B2 -124.0156478002 3 ^3B2 -124.0044996414 1 ^1A2 -124.1021538777 2 ^1A2 -124.0996663958 3 ^1A2 -123.6905625235 1 ^3A2 -124.1019653638 2 ^3A2 -124.1004277468 3 ^3A2 -123.6892597461 Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2756455486 Total CCSD energy: -124.2774307503 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2143665 | 5.83321 | 47047.997 | 92.24 | | ^1A1 | 2 | 0.2311538 | 6.29001 | 50732.389 | 92.09 | | ^1A1 | 3 | 0.3587926 | 9.76324 | 78745.873 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2024463 | 5.50884 | 44431.831 | 97.33 | | ^3A1 | 2 | 0.2105576 | 5.72956 | 46212.042 | 97.08 | | ^3A1 | 3 | 0.2185493 | 5.94703 | 47966.018 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 | | ^1B1 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 | | ^1B1 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 | | ^3B1 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 | | ^3B1 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 | | ^1B2 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 | | ^1B2 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 | | ^3B2 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 | | ^3B2 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2143601 | 5.83303 | 47046.593 | 91.33 | | ^1A2 | 2 | 0.2159216 | 5.87553 | 47389.318 | 92.05 | | ^1A2 | 3 | 0.4236641 | 11.52849 | 92983.512 | 4.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2105531 | 5.72944 | 46211.073 | 97.08 | | ^3A2 | 2 | 0.2139045 | 5.82064 | 46946.613 | 96.85 | | ^3A2 | 3 | 0.3834090 | 10.43309 | 84148.538 | 2.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0630643000 2 ^1A1 -124.0462769768 3 ^1A1 -123.9186381515 1 ^3A1 -124.0749844288 2 ^3A1 -124.0668731942 3 ^3A1 -124.0588814909 1 ^1B1 -124.0916624695 2 ^1B1 -123.9973905514 3 ^1B1 -123.9241464976 1 ^3B1 -124.1630131707 2 ^3B1 -124.0168460852 3 ^3B1 -124.0032273261 1 ^1B2 -124.0916624695 2 ^1B2 -123.9973905514 3 ^1B2 -123.9241464976 1 ^3B2 -124.1630131707 2 ^3B2 -124.0168460852 3 ^3B2 -124.0032273261 1 ^1A2 -124.0630706978 2 ^1A2 -124.0615091298 3 ^1A2 -123.8537666934 1 ^3A2 -124.0668776058 2 ^3A2 -124.0635262418 3 ^3A2 -123.8940217975 Total SCF energy: -123.9969905139 Total RSTAR energy: -124.2774307503 Total CC3 energy: -124.2917096928 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1889728 | 5.14221 | 41474.731 | 76.66 | | ^1A1 | 2 | 0.1892151 | 5.14881 | 41527.925 | 83.17 | | ^1A1 | 3 | 0.3446881 | 9.37944 | 75650.303 | 84.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1854307 | 5.04583 | 40697.333 | 92.71 | | ^3A1 | 2 | 0.1896432 | 5.16045 | 41621.870 | 92.35 | | ^3A1 | 3 | 0.2188369 | 5.95486 | 48029.150 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 | | ^1B1 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 | | ^1B1 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 | | ^3B1 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 | | ^3B1 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 | | ^1B2 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 | | ^1B2 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 | | ^3B2 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 | | ^3B2 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1892133 | 5.14875 | 41527.510 | 79.63 | | ^1A2 | 2 | 0.1921064 | 5.22748 | 42162.482 | 80.32 | | ^1A2 | 3 | 0.3663271 | 9.96827 | 80399.507 | 2.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1896275 | 5.16003 | 41618.434 | 92.34 | | ^3A2 | 2 | 0.1906683 | 5.18835 | 41846.858 | 91.96 | | ^3A2 | 3 | 0.3060908 | 8.32916 | 67179.175 | 1.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1027369127 2 ^1A1 -124.1024945440 3 ^1A1 -123.9470215459 1 ^3A1 -124.1062789969 2 ^3A1 -124.1020664983 3 ^3A1 -124.0728727800 1 ^1B1 -124.1096435168 2 ^1B1 -124.0187732946 3 ^1B1 -123.9614539092 1 ^3B1 -124.1751094650 2 ^3B1 -124.0391971618 3 ^3B1 -124.0279085727 1 ^1B2 -124.1096435168 2 ^1B2 -124.0187732946 3 ^1B2 -123.9614539092 1 ^3B2 -124.1751094650 2 ^3B2 -124.0391971618 3 ^3B2 -124.0279085727 1 ^1A2 -124.1024964328 2 ^1A2 -124.0996032859 3 ^1A2 -123.9253825816 1 ^3A2 -124.1020821537 2 ^3A2 -124.1010413771 3 ^3A2 -123.9856188461 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1082.921 166.167 Date and time (Linux) : Wed Oct 9 15:42:36 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 3 seconds Total wall time used in DALTON: 2 minutes 46 seconds Date and time (Linux) : Wed Oct 9 15:42:36 2019 Host name : nazare076.cluster