************************************************************************ *************** 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) : Thu Jan 16 08:23:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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 5 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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.03081462 Isotope 1 1 : 0.00000000 0.00000000 -1.06918538 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.331920 0.000000 1.000000 0.000000 IC 0.331920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1522593.97 MHz ( 50.788268 cm-1) @ Nuclear repulsion energy : 15.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -0.54533692 -1.38610810 -4.62355896 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 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 -104.885852 -10.739235 -8.078860 -2.668779 -0.611929 -0.237299 -0.222224 -0.025673 -0.006296 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:23:59 2020 Host name : nazare094.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 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -458.170556957 2.62D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.996144 @ MULPOP H 0.22; Cl -0.22; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.541696423 4.49D-01 -3.71D-01 5 2 2 0 Virial theorem: -V/T = 1.988147 @ MULPOP H -0.94; Cl 0.94; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.558047715 1.16D-01 -1.64D-02 5 2 2 0 Virial theorem: -V/T = 1.989424 @ MULPOP H -0.96; Cl 0.96; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.559532584 1.98D-02 -1.48D-03 5 2 2 0 Virial theorem: -V/T = 1.989259 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 5 -458.559588379 2.78D-03 -5.58D-05 5 2 2 0 Virial theorem: -V/T = 1.989237 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 6 -458.559589445 4.21D-04 -1.07D-06 5 2 2 0 Virial theorem: -V/T = 1.989243 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 7 -458.559589464 9.77D-05 -1.93D-08 5 2 2 0 Virial theorem: -V/T = 1.989242 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 8 -458.559589465 1.42D-05 -1.09D-09 5 2 2 0 Virial theorem: -V/T = 1.989242 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 9 -458.559589465 3.95D-07 -2.61D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.559589465306 3.95D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83641485 -10.64796765 -8.14800401 -1.32707015 -0.70456446 0.21332270 0.49609990 0.79533646 0.96082051 1.18935542 2.14549736 3.42982716 5.81676394 2 B1 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043 3 B2 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043 4 A2 0.96082051 E(LUMO) : 0.21332270 au (symmetry 1) - E(HOMO) : -0.49973771 au (symmetry 3) ------------------------------------------ gap : 0.71306041 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.559589465306 @ Nuclear repulsion: 15.454545454545 @ Electronic energy: -474.014134919851 @ Final gradient norm: 0.000000394821 Date and time (Linux) : Thu Jan 16 08:23:59 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0004 -0.0733 -0.1441 1.3278 1.0639 0.2924 1.5846 2 H :s 0.0001 0.0308 0.0694 -0.5640 -0.4787 -3.1665 0.5860 3 H :pz -0.0001 -0.0139 -0.0254 0.1521 0.0955 0.0169 -0.1011 4 Cl :s 1.0000 0.0041 0.0079 -0.0467 -0.0317 -0.0516 0.0106 5 Cl :s 0.0004 -0.9743 0.0908 -0.3246 -0.2208 -0.3105 0.0539 6 Cl :s 0.0009 0.0362 0.0892 0.3353 -0.7980 -0.1927 -0.0638 7 Cl :s 0.0002 -0.0126 -0.0330 -0.1290 -0.1594 2.7990 -1.8140 8 Cl :pz -0.0002 0.0302 0.9826 0.1339 0.0979 0.0233 0.0073 9 Cl :pz -0.0001 -0.0239 -0.0505 -0.0436 -0.6311 -0.0214 -0.3474 10 Cl :pz -0.0000 0.0059 0.0158 0.1012 0.1201 -0.6648 1.7814 11 Cl :dxx -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830 12 Cl :dyy -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830 13 Cl :dzz -0.0002 0.0040 0.0032 0.0240 0.0373 -0.0303 0.1303 Orbital 8 9 10 11 12 13 1 H :s -0.9621 -0.0000 -0.6540 -1.4245 -0.7908 14.6055 2 H :s -0.3490 0.0000 -2.9112 0.0755 -1.6777 -7.3599 3 H :pz -0.1766 -0.0000 -0.3079 1.7470 -0.1973 2.4987 4 Cl :s -0.0612 0.0000 -0.1981 -0.2653 -0.0459 -0.8581 5 Cl :s -0.3683 0.0000 -1.3010 -1.7753 0.3808 -5.8480 6 Cl :s -0.9091 0.0000 -3.0367 -3.4123 3.3006 -11.4059 7 Cl :s 2.8417 0.0000 7.4597 3.4963 3.4784 5.2303 8 Cl :pz -0.2217 -0.0000 -0.0047 0.0439 -0.0550 1.7884 9 Cl :pz -1.5393 -0.0000 0.4115 -0.6560 -0.0459 6.6794 10 Cl :pz 1.0742 0.0000 -1.6533 -0.4951 -0.8330 -2.9067 11 Cl :dxx -0.0115 -0.5000 -0.3825 -0.0829 -1.2678 0.5764 12 Cl :dyy -0.0115 0.5000 -0.3825 -0.0829 -1.2678 0.5764 13 Cl :dzz -0.4625 -0.0000 0.0019 0.9328 -1.1553 -0.7218 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0011 -0.0430 0.1768 -0.1510 2.3885 2 Cl :px -0.9998 0.0059 0.1449 0.0799 -0.5593 3 Cl :px 0.0021 -0.9814 1.5527 0.5993 -2.4250 4 Cl :px 0.0000 0.0101 -1.9356 -0.5335 1.1128 5 Cl :dxz 0.0009 0.0204 -0.1124 0.8771 1.5597 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0011 -0.0430 0.1768 -0.1510 2.3885 2 Cl :py -0.9998 0.0059 0.1449 0.0799 -0.5593 3 Cl :py 0.0021 -0.9814 1.5527 0.5993 -2.4250 4 Cl :py 0.0000 0.0101 -1.9356 -0.5335 1.1128 5 Cl :dyz 0.0009 0.0204 -0.1124 0.8771 1.5597 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:23:59 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8364 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6480 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1480 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0803 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0803 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -458.7038506920067675 Iter. 1: Coupled cluster CC2 energy : -458.7038490984374448 Iter. 2: Coupled cluster CC2 energy : -458.7041261599793529 Iter. 3: Coupled cluster CC2 energy : -458.7041438761638119 Iter. 4: Coupled cluster CC2 energy : -458.7041421802217656 Iter. 5: Coupled cluster CC2 energy : -458.7041422204396213 Iter. 6: Coupled cluster CC2 energy : -458.7041422287072123 CC2 energy converged to within 0.10D-07 is -458.704142228707 Final 2-norm of the CC vector function: 2.92799102D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total MP2 energy: -458.7038506920 Total CC2 energy: -458.7041422287 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6164176059 16.7735763081 2 0.8251189581 22.4526289888 3 0.8464706476 23.0336380142 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.087724622802511 @@ 1 2 -457.879023270571167 @@ 1 3 -457.857671581110480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0152 % Double Excitation Contribution : 2.9848 % ||T1||/||T2|| : 5.7012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.066806 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.049839 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.052493 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.049839 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.052493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8548 % Double Excitation Contribution : 2.1452 % ||T1||/||T2|| : 6.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.895306 | | 2 2 | 1 1 | 17 | | 0.258644 | | 3 3 | 1 1 | 20 | | 0.258640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054391 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.031011 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.031011 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.031201 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.031201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution : 1.2285 % ||T1||/||T2|| : 8.9667 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 | 17 | | -0.700364 | | 3 3 | 1 1 | 20 | | 0.700370 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.024742 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.024742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022167 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6010126520 16.3543861877 2 0.7333433181 19.9552867874 3 0.7820751289 21.2813468126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.103129576742219 @@ 1 2 -457.970798910580356 @@ 1 3 -457.922067099843844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.2094 % / 0.6568 % ||T1||/||T2|| : 10.6984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030193 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020036 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024476 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025605 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020036 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024476 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6819 % Double Excitation Contribution (+/-): 0.0829 % / 0.2351 % ||T1||/||T2|| : 17.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.783357 | | 2 2 | 1 1 | 17 | | -0.411117 | | 3 3 | 1 1 | 20 | | -0.411119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011379 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.012932 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.012932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5957 % Double Excitation Contribution (+/-): 0.1017 % / 0.3027 % ||T1||/||T2|| : 15.6945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.566750 | | 2 2 | 1 1 | 17 | | 0.555558 | | 3 3 | 1 1 | 20 | | 0.555541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003483 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005183 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004051 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007929 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006833 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003825 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003091 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003061 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.002881 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.008303 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003512 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003571 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004758 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003006 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007158 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007553 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003593 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004409 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005049 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.004781 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.002662 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.006902 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009403 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004763 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009377 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002826 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003208 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.005669 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.004324 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005552 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.002678 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.005665 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003868 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004089 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004758 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003006 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007158 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007554 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003593 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004409 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005048 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.004780 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.002662 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.006901 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009403 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004763 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009377 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002826 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003208 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.005669 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.004325 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005552 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.002678 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.005665 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003867 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004089 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008331 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002898 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002897 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004629 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003050 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005716 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002790 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008190 | | 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002610 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005649 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.003568 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.008883 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.003498 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003694 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005333 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.004252 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.008783 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005133 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008955 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.003879 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004242 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003593 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.008882 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005552 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.008783 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.002678 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004242 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003808 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004643 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.007280 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003137 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004644 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.007280 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007599 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003137 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003049 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005715 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002789 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008190 | | 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002610 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003593 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.008881 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005552 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.008783 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.002678 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004242 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005649 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.003567 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.008881 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.003498 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003694 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005333 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.004252 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.008783 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005133 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008955 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.003879 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004242 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004642 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.007280 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003137 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003812 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004642 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.007280 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003137 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.002544 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326028788 11.7717231466 2 0.6497968281 17.6818711471 3 0.8924044172 24.2835594684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.271539349862621 @@ 2 2 -458.054345400633792 @@ 2 3 -457.811737811459466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0324 % Double Excitation Contribution : 1.9676 % ||T1||/||T2|| : 7.0586 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 | 7 | | 0.987458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.048909 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028106 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.030572 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.063592 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.029391 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5608 % Double Excitation Contribution : 1.4392 % ||T1||/||T2|| : 8.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.978335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.034736 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029904 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.027662 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.035453 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.024496 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0876 % Double Excitation Contribution : 1.9124 % ||T1||/||T2|| : 7.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.031058 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.027997 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.027806 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.044264 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.029683 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.028798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4172148815 11.3529944393 2 0.5979627952 16.2713953629 3 0.8579413224 23.3457709548 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.286927347182200 @@ 2 2 -458.106179433526052 @@ 2 3 -457.846200906258616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.1637 % / 0.4307 % ||T1||/||T2|| : 12.9322 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 | 7 | | 0.991557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018982 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.024150 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.017280 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6699 % Double Excitation Contribution (+/-): 0.0704 % / 0.2596 % ||T1||/||T2|| : 17.3773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016166 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013250 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5093 % Double Excitation Contribution (+/-): 0.1126 % / 0.3781 % ||T1||/||T2|| : 14.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.199839 | | 1 2 | 3 1 | 9 | | 0.954381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.016863 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.015139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326028788 11.7717231466 2 0.6497968281 17.6818711471 3 0.8924044172 24.2835594684 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.271539349862621 @@ 3 2 -458.054345400633792 @@ 3 3 -457.811737811459466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0324 % Double Excitation Contribution : 1.9676 % ||T1||/||T2|| : 7.0586 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 | 8 | | 0.987458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048909 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028106 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.030572 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.063592 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.029391 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5608 % Double Excitation Contribution : 1.4392 % ||T1||/||T2|| : 8.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.978335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035453 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029904 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.027662 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.034736 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.024496 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0876 % Double Excitation Contribution : 1.9124 % ||T1||/||T2|| : 7.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.027806 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.027997 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.031058 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.044264 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.029683 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.028798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027658 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4172148815 11.3529944393 2 0.5979627952 16.2713953629 3 0.8579413224 23.3457709548 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.286927347182200 @@ 3 2 -458.106179433526052 @@ 3 3 -457.846200906258616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4056 % Double Excitation Contribution (+/-): 0.1637 % / 0.4307 % ||T1||/||T2|| : 12.9322 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 | 8 | | 0.991557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.024150 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025534 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.017280 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6699 % Double Excitation Contribution (+/-): 0.0704 % / 0.2596 % ||T1||/||T2|| : 17.3773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016166 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013250 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5093 % Double Excitation Contribution (+/-): 0.1126 % / 0.3781 % ||T1||/||T2|| : 14.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.199839 | | 1 3 | 3 1 | 10 | | 0.954381 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.016863 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.015139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014010 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8460546597 23.0223184085 2 0.8464709382 23.0336459214 3 0.9598183467 26.1179858033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.858087568978192 @@ 4 2 -457.857671290527037 @@ 4 3 -457.744323882024844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6448 % Double Excitation Contribution : 1.3552 % ||T1||/||T2|| : 8.5318 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 | 6 | | 0.698245 | | 3 2 | 1 1 | 3 | | -0.698219 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024691 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.024691 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.024692 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6010 % Double Excitation Contribution : 1.3990 % ||T1||/||T2|| : 8.3953 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 | 6 | | 0.699702 | | 3 2 | 1 1 | 3 | | 0.699823 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024720 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6577 % Double Excitation Contribution : 1.3423 % ||T1||/||T2|| : 8.5731 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 | 7 | | 0.698556 | | 3 2 | 2 1 | 4 | | -0.698559 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.025625 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.025625 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.025625 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.025625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8087430127 22.0070168447 2 0.8481760227 23.0800436314 3 0.9162961260 24.9336859349 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.895399216045178 @@ 4 2 -457.855966206005746 @@ 4 3 -457.787846102699689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6464 % Double Excitation Contribution (+/-): 0.0856 % / 0.2680 % ||T1||/||T2|| : 16.7865 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 | 6 | | 0.700319 | | 3 2 | 1 1 | 3 | | 0.700320 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.012294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5884 % Double Excitation Contribution (+/-): 0.0848 % / 0.3268 % ||T1||/||T2|| : 15.5545 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 | 6 | | 0.701755 | | 3 2 | 1 1 | 3 | | -0.701754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010466 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004088 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008048 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004088 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003089 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003813 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005334 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003089 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.008141 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005334 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008048 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.008141 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005760 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006868 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004749 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007006 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004956 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005391 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007006 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004220 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003653 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006944 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006944 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002832 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.002797 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003037 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004439 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003037 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005391 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007006 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006944 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003037 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005760 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006868 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004220 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002832 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.004749 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003653 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.002797 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007006 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006944 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003037 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004956 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004439 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006361 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.010104 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010977 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006582 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.006589 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.006666 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.006361 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.002959 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004904 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004240 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008956 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006582 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.006665 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006361 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.006361 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.005500 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.003911 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003290 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.002959 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004554 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.002959 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.002959 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008956 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004240 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004904 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.005666 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.005500 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004219 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004554 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004240 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003065 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004240 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007024 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005653 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002690 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004115 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003815 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005391 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007024 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005749 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004672 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005653 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007024 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.004196 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.011342 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002690 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004486 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005832 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003032 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.002630 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.002820 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002690 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005653 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003405 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003815 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005391 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007024 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.004026 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005749 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004672 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005653 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002615 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.004200 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.004979 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003089 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005908 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004196 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003405 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004026 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004201 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004115 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011342 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.004979 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002615 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004486 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003089 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002690 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005832 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005908 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003032 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.002630 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.002820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.002566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7270 % Double Excitation Contribution (+/-): 0.0552 % / 0.2179 % ||T1||/||T2|| : 19.1124 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 | 7 | | 0.695425 | | 3 2 | 2 1 | 4 | | 0.695424 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.011995 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.011995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199727 Printed all double excitations greater than 0.010450 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -458.7041422287072123 Iter. 1: Coupled cluster CCSD energy : -458.7165545631896180 Iter. 2: Coupled cluster CCSD energy : -458.7188016274774895 Iter. 3: Coupled cluster CCSD energy : -458.7188832814711077 Iter. 4: Coupled cluster CCSD energy : -458.7188737176182372 Iter. 5: Coupled cluster CCSD energy : -458.7188738762101252 Iter. 6: Coupled cluster CCSD energy : -458.7188743141125542 Iter. 7: Coupled cluster CCSD energy : -458.7188742626017302 Iter. 8: Coupled cluster CCSD energy : -458.7188742631291802 CCSD energy converged to within 0.10D-07 is -458.718874263129 Final 2-norm of the CC vector function: 3.79526335D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7041422287 Total CCSD energy: -458.7188742631 +--------------------------------------------+ ! 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: 551 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 0.6056770930 16.4813120850 2 0.8143975651 22.1608850446 3 0.8415088528 22.8986207089 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.113197170120316 @@ 1 2 -457.904476697993005 @@ 1 3 -457.877365410354855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0535 % Double Excitation Contribution : 4.9465 % ||T1||/||T2|| : 4.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.085984 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.054101 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.069232 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.054101 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.069232 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.045972 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.045972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7659 % Double Excitation Contribution : 4.2341 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.887590 | | 2 2 | 1 1 | 17 | | 0.253284 | | 3 3 | 1 1 | 20 | | 0.253284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.080942 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041568 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041568 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047527 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045220 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045220 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047527 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045220 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5746 % Double Excitation Contribution : 2.4254 % ||T1||/||T2|| : 6.3428 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 | 17 | | -0.696687 | | 3 3 | 1 1 | 20 | | 0.696687 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | -0.007880 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.006437 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.006826 | | 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | -0.012711 | | 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.011548 | | 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | 0.007880 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.006437 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.006826 | | 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | 0.012711 | | 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.011548 | | 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.027493 | | 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.016229 | | 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.015614 | | 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.007668 | | 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.027493 | | 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.016229 | | 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.015614 | | 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.007668 | | 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011919 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010445 | | 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018374 | | 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009197 | | 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.022081 | | 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006578 | | 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | 0.013886 | | 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.007688 | | 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016658 | | 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | 0.007754 | | 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | -0.012521 | | 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017566 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.012078 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.008344 | | 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.006813 | | 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007760 | | 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009496 | | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.028949 | | 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020645 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.021116 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.025141 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.029826 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028117 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019366 | | 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.015710 | | 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014271 | | 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013170 | | 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.023107 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.013853 | | 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | 0.006576 | | 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008827 | | 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012961 | | 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011919 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010445 | | 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018374 | | 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009197 | | 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.022081 | | 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006578 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.028949 | | 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020645 | | 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | -0.013886 | | 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.007688 | | 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016658 | | 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | -0.007754 | | 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | 0.012521 | | 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017566 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.012078 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.008344 | | 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.006813 | | 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007760 | | 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009496 | | 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012961 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.013853 | | 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | -0.006576 | | 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008827 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.021116 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.025141 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.029826 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028117 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019366 | | 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.015710 | | 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014271 | | 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013170 | | 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.023107 | | 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.020862 | | 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018354 | | 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.020862 | | 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.006229 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5917598663 16.1026050815 2 0.7295321827 19.8515805178 3 0.7776648055 21.1613358089 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.127114396844092 @@ 1 2 -457.989342080398103 @@ 1 3 -457.941209457632681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2168 % / 1.1139 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038563 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028013 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.034370 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028013 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.034370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4143 % Double Excitation Contribution (+/-): 0.1099 % / 0.4758 % ||T1||/||T2|| : 13.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.811141 | | 2 2 | 1 1 | 17 | | -0.382139 | | 3 3 | 1 1 | 20 | | -0.382140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.017935 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016882 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.015943 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016882 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.015943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3415 % Double Excitation Contribution (+/-): 0.1159 % / 0.5426 % ||T1||/||T2|| : 12.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.524823 | | 2 2 | 1 1 | 17 | | 0.577780 | | 3 3 | 1 1 | 20 | | 0.577769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006135 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005668 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010156 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009018 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003523 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003626 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004206 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013272 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003319 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005412 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003378 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006810 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008056 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003778 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004418 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005749 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005195 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004236 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005150 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.011835 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006271 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012941 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003460 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.007905 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006412 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005427 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003464 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006126 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003740 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004182 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005412 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003378 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006810 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008056 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003778 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004418 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005749 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005195 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004236 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005150 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.011835 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006271 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012941 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003460 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.007905 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006412 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005427 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003464 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006126 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003740 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004182 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011518 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003684 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003684 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005197 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006689 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004388 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010580 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007352 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005533 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011376 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.004888 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005793 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008076 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007325 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011588 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003393 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003579 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007434 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013879 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005462 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004823 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003778 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011376 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005427 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011588 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003464 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004823 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005846 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003789 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006176 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010757 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003899 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006176 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010758 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009826 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003900 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006689 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004388 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010579 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003778 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011376 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005427 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011587 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003464 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004823 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007352 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005533 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011376 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.004888 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005793 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008076 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007325 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011587 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003393 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003579 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007434 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013879 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005462 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004823 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006176 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010757 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003899 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005846 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003789 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006176 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010757 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003899 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003246 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4292551017 11.6806254956 2 0.6462289102 17.5847831635 3 0.8834751604 24.0405820286 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.289619161458916 @@ 2 2 -458.072645352910968 @@ 2 3 -457.835399102764882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1356 % Double Excitation Contribution : 2.8644 % ||T1||/||T2|| : 5.8234 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 | 7 | | 0.982857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.054757 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079461 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.034573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5098 % Double Excitation Contribution : 2.4902 % ||T1||/||T2|| : 6.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.048514 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043080 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032607 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032732 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.050229 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2746 % Double Excitation Contribution : 3.7254 % ||T1||/||T2|| : 5.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.963266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.046779 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.039018 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.066988 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041733 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.042837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4146074696 11.2820431520 2 0.5958935176 16.2150874545 3 0.8503141043 23.1382237904 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.304266793516035 @@ 2 2 -458.122980745569350 @@ 2 3 -457.868560158859850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.1647 % / 0.6224 % ||T1||/||T2|| : 11.2269 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 | 7 | | 0.990580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018767 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028273 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0733 % / 0.4455 % ||T1||/||T2|| : 13.8482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021675 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016754 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015501 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1292 % / 0.7772 % ||T1||/||T2|| : 10.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.954678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026845 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019903 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4292551017 11.6806254956 2 0.6462289102 17.5847831635 3 0.8834751604 24.0405820286 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.289619161458916 @@ 3 2 -458.072645352910968 @@ 3 3 -457.835399102764882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1356 % Double Excitation Contribution : 2.8644 % ||T1||/||T2|| : 5.8234 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 | 8 | | 0.982857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.054757 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079461 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.034573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5098 % Double Excitation Contribution : 2.4902 % ||T1||/||T2|| : 6.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.050229 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043080 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032732 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032607 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.048514 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2746 % Double Excitation Contribution : 3.7254 % ||T1||/||T2|| : 5.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.963266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039018 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.046779 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.066988 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041733 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.042837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4146074696 11.2820431520 2 0.5958935176 16.2150874545 3 0.8503141043 23.1382237904 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.304266793516035 @@ 3 2 -458.122980745569294 @@ 3 3 -457.868560158859850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.1647 % / 0.6224 % ||T1||/||T2|| : 11.2269 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 | 8 | | 0.990580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028273 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031060 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0733 % / 0.4455 % ||T1||/||T2|| : 13.8482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021675 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015501 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016754 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1292 % / 0.7772 % ||T1||/||T2|| : 10.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.954678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019903 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.026845 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8403041950 22.8658403027 2 0.8415089135 22.8986223624 3 0.9538265954 25.9549419582 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.878570068154374 @@ 4 2 -457.877365349592367 @@ 4 3 -457.765047667689430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3253 % Double Excitation Contribution : 2.6747 % ||T1||/||T2|| : 6.0322 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 | 6 | | 0.694367 | | 3 2 | 1 1 | 3 | | -0.694367 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007613 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019543 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007613 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009496 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009496 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024124 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006858 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019543 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024124 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006858 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006686 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014157 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014577 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008775 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030056 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030056 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012899 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.021738 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.021738 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008916 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010558 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030056 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.021738 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006686 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014157 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014577 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012899 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008916 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008775 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030056 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.021738 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010558 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029251 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014672 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008197 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029251 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.019238 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.023899 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014671 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008197 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029251 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029251 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.019238 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.019238 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.019238 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.023899 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.023899 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.023899 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021268 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019215 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007465 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021268 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010560 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019215 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021268 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023777 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.006762 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006989 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.012798 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019215 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021268 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013321 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010560 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019215 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.010900 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023777 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.007884 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.012798 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013321 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023777 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007465 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023777 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010900 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006989 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.007884 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.006762 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.012798 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.012798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.006542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1812 % Double Excitation Contribution : 2.8188 % ||T1||/||T2|| : 5.8717 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 | 6 | | 0.695282 | | 3 2 | 1 1 | 3 | | 0.695280 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042150 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.033597 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.033597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3625 % Double Excitation Contribution : 2.6375 % ||T1||/||T2|| : 6.0757 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 | 7 | | 0.695008 | | 3 2 | 2 1 | 4 | | -0.695008 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012871 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012871 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009037 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009037 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.006667 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015066 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015251 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032000 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009122 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032000 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011470 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025903 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030511 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030511 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032000 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030511 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.006667 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015066 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011470 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015251 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025903 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032000 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030511 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009122 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.013302 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.013302 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016363 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007538 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013628 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.013302 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.013302 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016363 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016363 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016363 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007538 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013628 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007538 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007538 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013628 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013628 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.022827 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008851 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.011933 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011704 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008032 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.022827 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023931 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010564 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012064 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011982 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009423 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022334 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007727 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009703 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014845 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013091 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007422 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020122 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023931 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.008974 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008032 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022574 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010564 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.022827 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006776 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023931 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009703 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008974 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010564 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008851 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010564 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006776 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022574 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012064 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011982 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.022827 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009423 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022334 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023931 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009703 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007727 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009703 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014845 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.011933 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013091 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020122 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007422 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.006496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8053988764 21.9160182682 2 0.8409534574 22.8835076320 3 0.9127600351 24.8374640075 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.913475386722723 @@ 4 2 -457.877920805728593 @@ 4 3 -457.806114227995863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4025 % Double Excitation Contribution (+/-): 0.0930 % / 0.5045 % ||T1||/||T2|| : 12.8985 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 | 6 | | 0.700005 | | 3 2 | 1 1 | 3 | | 0.700005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003559 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009282 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003559 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004593 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004560 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004593 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011223 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003315 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004560 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009282 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011223 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003315 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003122 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006580 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008362 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006829 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007545 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006265 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005041 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014690 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003408 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005978 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005867 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007950 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003529 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004736 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010864 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003734 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003382 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003784 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004919 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005041 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014690 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003408 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004736 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010864 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003122 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006580 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008362 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005978 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003734 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006829 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005867 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003382 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007545 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007950 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003784 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006265 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004919 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003529 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007606 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007476 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004438 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013547 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.014203 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004611 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004665 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007476 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004438 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.014203 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007606 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009671 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003254 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009671 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006743 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011740 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004611 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003254 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008669 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011740 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004665 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004619 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003966 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004391 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010804 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006284 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006162 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009607 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004306 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003260 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003246 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012508 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004065 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004377 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006628 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003315 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003891 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003102 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003966 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004391 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010804 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006530 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006284 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006162 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009607 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003192 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003733 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006266 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005158 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003950 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006271 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004306 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003260 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003891 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003102 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003246 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006530 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006266 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004619 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012508 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005158 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003192 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003733 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004377 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003950 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004065 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006628 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006271 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1148 % Double Excitation Contribution (+/-): 0.1222 % / 0.7630 % ||T1||/||T2|| : 10.5818 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 | 6 | | 0.701129 | | 3 2 | 1 1 | 3 | | -0.701129 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.027489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0628 % / 0.4559 % ||T1||/||T2|| : 13.8483 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 | 7 | | 0.695945 | | 3 2 | 2 1 | 4 | | 0.695945 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016413 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014405 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -458.7188742631291802 Iter. 1: Coupled cluster CC3 energy : -458.7207317257254999 Iter. 2: Coupled cluster CC3 energy : -458.7208597720751300 Iter. 3: Coupled cluster CC3 energy : -458.7208742050581805 Iter. 4: Coupled cluster CC3 energy : -458.7208742673689699 Iter. 5: Coupled cluster CC3 energy : -458.7208743813094998 Iter. 6: Coupled cluster CC3 energy : -458.7208743547407153 Iter. 7: Coupled cluster CC3 energy : -458.7208743505946131 CC3 energy converged to within 0.10D-07 is -458.720874350595 Final 2-norm of the CC vector function: 2.02169876D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7188742631 Total CC3 energy: -458.7208743506 +--------------------------------------------+ ! 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: 551 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= 0.841509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6046763325 16.4540800074 2 0.8132382307 22.1293379492 3 0.8392540262 22.8372637574 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.116198018056991 @@ 1 2 -457.907636119915878 @@ 1 3 -457.881620324368043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4585 % Double Excitation Contribution : 5.5415 % ||T1||/||T2|| : 4.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.968993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091393 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058991 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073360 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058991 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073360 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048599 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4355 % Double Excitation Contribution : 4.5645 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.883990 | | 2 2 | 1 1 | 17 | | 0.256703 | | 3 3 | 1 1 | 20 | | 0.256703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084216 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043032 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043032 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049255 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046799 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046799 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049255 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046799 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2291 % Double Excitation Contribution : 2.7709 % ||T1||/||T2|| : 5.9236 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 | 17 | | -0.695399 | | 3 3 | 1 1 | 20 | | 0.695399 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.035708 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.035708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033292 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= 0.839254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604677 16.454087 2 0.813239 22.129364 3 0.839256 22.837316 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.881618421135897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4585 % Double Excitation Contribution : 5.5415 % ||T1||/||T2|| : 4.1286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.968993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091393 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058991 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073360 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058991 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073360 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048599 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4355 % Double Excitation Contribution : 4.5645 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.883990 | | 2 2 | 1 1 | 17 | | 0.256703 | | 3 3 | 1 1 | 20 | | 0.256703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084216 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043033 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043033 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049255 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046799 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046799 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049255 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046799 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2291 % Double Excitation Contribution : 2.7709 % ||T1||/||T2|| : 5.9236 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 | 17 | | -0.695399 | | 3 3 | 1 1 | 20 | | 0.695399 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.035708 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.035708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033292 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= 0.813239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604691 16.454467 2 0.813254 22.129776 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.907620025075175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4639 % Double Excitation Contribution : 5.5361 % ||T1||/||T2|| : 4.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091344 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058941 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073327 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058941 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073327 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048579 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884015 | | 2 2 | 1 1 | 17 | | 0.256691 | | 3 3 | 1 1 | 20 | | 0.256691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084193 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043019 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043019 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049241 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.046785 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.046785 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049241 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.046785 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.046785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042717 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604778 16.456842 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.116096532597567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5049 % Double Excitation Contribution : 5.4951 % ||T1||/||T2|| : 4.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091002 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.058567 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073060 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.058567 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073060 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.048402 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.048402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194427 Printed all double excitations greater than 0.046883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.777665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5910391762 16.0829941066 2 0.7284159902 19.8212073742 3 0.7764654145 21.1286987210 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.129835174400739 @@ 1 2 -457.992458360388810 @@ 1 3 -457.944408936046216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5098 % Double Excitation Contribution (+/-): 0.2435 % / 1.2467 % ||T1||/||T2|| : 8.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041046 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030429 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036396 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030429 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1149 % / 0.5003 % ||T1||/||T2|| : 12.7094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.806272 | | 2 2 | 1 1 | 17 | | -0.387319 | | 3 3 | 1 1 | 20 | | -0.387319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018493 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2944 % Double Excitation Contribution (+/-): 0.1218 % / 0.5838 % ||T1||/||T2|| : 11.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.529240 | | 2 2 | 1 1 | 17 | | 0.575795 | | 3 3 | 1 1 | 20 | | 0.575788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006407 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005977 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010499 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009305 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003543 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003729 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004295 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013828 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003390 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005563 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003530 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007016 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008320 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003689 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004980 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006459 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005380 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004441 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005676 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012335 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006583 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013596 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003484 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008239 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006666 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005383 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003515 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006280 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003745 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004285 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005563 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003530 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007016 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008320 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003689 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004980 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006459 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005380 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004441 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005676 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012335 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006583 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013596 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003484 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008239 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006665 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005383 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003515 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006279 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003745 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004285 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011709 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003751 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003751 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005409 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006812 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004526 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010844 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007490 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005615 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011551 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005013 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006041 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008601 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007500 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011806 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003476 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003551 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008134 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.014455 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005699 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004848 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003689 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011551 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005383 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011806 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003515 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004848 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006508 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004068 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006699 | | 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003590 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011215 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004115 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006699 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011215 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009974 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004115 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006812 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004526 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010844 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003689 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011551 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005383 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011806 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003515 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004848 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007490 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005615 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011551 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005013 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006041 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008601 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007500 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011806 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003476 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003551 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008134 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.014455 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005699 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004848 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006699 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011215 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004115 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006508 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004068 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006699 | | 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003590 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011215 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004115 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 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= 0.776465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591038 16.082971 2 0.728416 19.821217 3 0.776466 21.128708 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 -457.944408610194898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5098 % Double Excitation Contribution (+/-): 0.2435 % / 1.2467 % ||T1||/||T2|| : 8.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041046 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030429 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036396 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030429 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1149 % / 0.5003 % ||T1||/||T2|| : 12.7093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.806275 | | 2 2 | 1 1 | 17 | | -0.387316 | | 3 3 | 1 1 | 20 | | -0.387317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018493 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2944 % Double Excitation Contribution (+/-): 0.1218 % / 0.5838 % ||T1||/||T2|| : 11.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.529238 | | 2 2 | 1 1 | 17 | | 0.575796 | | 3 3 | 1 1 | 20 | | 0.575790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006407 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005977 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010499 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009305 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003543 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003729 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004295 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013828 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003390 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005563 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003530 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.007016 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.008320 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003689 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004980 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006459 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005380 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004441 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005676 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012335 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006583 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013596 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003484 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008239 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006666 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005383 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003515 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006280 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003745 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004285 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005563 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003530 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.007016 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.008320 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003689 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004980 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006459 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005380 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004441 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005676 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012335 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006583 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013596 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003484 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008239 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006665 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005383 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003515 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006279 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003745 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004285 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011709 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003751 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003751 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005409 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006812 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004526 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010844 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007490 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005616 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011551 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005013 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006041 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008601 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007500 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011806 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003476 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003551 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008134 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.014455 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005699 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004848 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003689 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011551 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005383 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011806 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003515 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004848 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006508 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004068 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006699 | | 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003590 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011215 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004115 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006699 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011215 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009974 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004115 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006812 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004526 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010844 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003689 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011551 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005383 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011806 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003515 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004848 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007490 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005615 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011551 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005013 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006041 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008601 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007500 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011806 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003476 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003551 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008134 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.014455 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005699 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004848 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006699 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011215 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004115 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006508 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004068 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006699 | | 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003590 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011215 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004115 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 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= 0.728416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591053 16.083371 2 0.728431 19.821624 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.992443061987160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5122 % Double Excitation Contribution (+/-): 0.2431 % / 1.2448 % ||T1||/||T2|| : 8.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041014 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030387 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036373 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030387 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1149 % / 0.5003 % ||T1||/||T2|| : 12.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.806274 | | 2 2 | 1 1 | 17 | | -0.387318 | | 3 3 | 1 1 | 20 | | -0.387318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018492 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017251 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016391 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017251 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015688 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591099 16.084612 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.129775722639351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.2418 % / 1.2392 % ||T1||/||T2|| : 8.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040916 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030275 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036294 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030275 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024339 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.883475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4281609015 11.6508507943 2 0.6442626396 17.5312782177 3 0.8822022730 24.0059450017 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.292713449099892 @@ 2 2 -458.076611711017563 @@ 2 3 -457.838672077586295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8637 % Double Excitation Contribution : 3.1363 % ||T1||/||T2|| : 5.5574 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 | 7 | | 0.981444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059014 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083973 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3618 % Double Excitation Contribution : 2.6382 % ||T1||/||T2|| : 6.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050366 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043948 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033052 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033600 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052658 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9802 % Double Excitation Contribution : 4.0198 % ||T1||/||T2|| : 4.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.961273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049114 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042410 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069408 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.043252 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 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= 0.882202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428161 11.650862 2 0.644264 17.531305 3 0.882203 24.005960 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.838671527556187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8637 % Double Excitation Contribution : 3.1363 % ||T1||/||T2|| : 5.5574 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 | 7 | | 0.981444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059014 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083973 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3618 % Double Excitation Contribution : 2.6382 % ||T1||/||T2|| : 6.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050366 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043948 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033052 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033600 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052658 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9803 % Double Excitation Contribution : 4.0197 % ||T1||/||T2|| : 4.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.961274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049114 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042410 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069408 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.043251 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 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= 0.644264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428274 11.653941 2 0.644446 17.536265 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= 0.644446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428274 11.653939 2 0.644446 17.536262 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.076428568593371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8862 % Double Excitation Contribution : 3.1138 % ||T1||/||T2|| : 5.5781 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 | 7 | | 0.981564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.058634 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083585 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3728 % Double Excitation Contribution : 2.6272 % ||T1||/||T2|| : 6.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050246 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043879 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033019 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033543 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052450 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032417 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428368 11.656476 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.292506741069360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9037 % Double Excitation Contribution : 3.0963 % ||T1||/||T2|| : 5.5943 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 | 7 | | 0.981654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.058343 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.083278 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.035789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035193 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.850314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136468172 11.2559024712 2 0.5943548289 16.1732176059 3 0.8493922986 23.1131401817 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.307227533352489 @@ 2 2 -458.126519521708360 @@ 2 3 -457.871482052012936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.1811 % / 0.6815 % ||T1||/||T2|| : 10.7205 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 | 7 | | 0.990149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020380 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030394 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4552 % Double Excitation Contribution (+/-): 0.0758 % / 0.4691 % ||T1||/||T2|| : 13.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022435 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016981 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015895 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0183 % Double Excitation Contribution (+/-): 0.1399 % / 0.8418 % ||T1||/||T2|| : 10.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.953616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028075 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021604 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019816 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= 0.849392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413647 11.255900 2 0.594355 16.173231 3 0.849392 23.113141 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.871482036646512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.1811 % / 0.6815 % ||T1||/||T2|| : 10.7205 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 | 7 | | 0.990149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020380 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030394 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4552 % Double Excitation Contribution (+/-): 0.0758 % / 0.4691 % ||T1||/||T2|| : 13.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022435 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016981 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015895 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0183 % Double Excitation Contribution (+/-): 0.1399 % / 0.8418 % ||T1||/||T2|| : 10.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.953616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028075 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021604 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019816 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= 0.594355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413758 11.258923 2 0.594526 16.177885 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= 0.594526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413758 11.258923 2 0.594526 16.177883 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 -458.126348066626633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1438 % Double Excitation Contribution (+/-): 0.1796 % / 0.6765 % ||T1||/||T2|| : 10.7611 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 | 7 | | 0.990192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020231 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030218 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4572 % Double Excitation Contribution (+/-): 0.0755 % / 0.4673 % ||T1||/||T2|| : 13.5369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022376 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016961 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015869 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014734 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413831 11.260908 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.307043580445054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1787 % / 0.6732 % ||T1||/||T2|| : 10.7880 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 | 7 | | 0.990214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020127 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030089 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.883475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4281609015 11.6508507943 2 0.6442626396 17.5312782177 3 0.8822022730 24.0059450017 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.292713449099892 @@ 3 2 -458.076611711017620 @@ 3 3 -457.838672077586295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8637 % Double Excitation Contribution : 3.1363 % ||T1||/||T2|| : 5.5574 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 | 8 | | 0.981444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059014 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083973 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3618 % Double Excitation Contribution : 2.6382 % ||T1||/||T2|| : 6.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052658 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043948 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033600 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033052 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050366 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9802 % Double Excitation Contribution : 4.0198 % ||T1||/||T2|| : 4.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.961273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042410 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049114 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069408 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.043252 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 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= 0.882202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428161 11.650862 2 0.644264 17.531305 3 0.882203 24.005960 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.838671527556244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8637 % Double Excitation Contribution : 3.1363 % ||T1||/||T2|| : 5.5574 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 | 8 | | 0.981444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059014 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083973 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3618 % Double Excitation Contribution : 2.6382 % ||T1||/||T2|| : 6.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052658 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043948 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033600 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033052 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050366 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9803 % Double Excitation Contribution : 4.0197 % ||T1||/||T2|| : 4.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.961274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042410 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049114 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069408 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.043251 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 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= 0.644264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428274 11.653941 2 0.644446 17.536265 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= 0.644446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428274 11.653939 2 0.644446 17.536262 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.076428568593371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8862 % Double Excitation Contribution : 3.1138 % ||T1||/||T2|| : 5.5781 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 | 8 | | 0.981564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.058634 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083585 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3728 % Double Excitation Contribution : 2.6272 % ||T1||/||T2|| : 6.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052450 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043879 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033543 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033019 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050246 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032417 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428368 11.656476 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.292506741069360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9037 % Double Excitation Contribution : 3.0963 % ||T1||/||T2|| : 5.5943 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 | 8 | | 0.981654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.058343 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.083278 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.035789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035193 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.850314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136468172 11.2559024712 2 0.5943548289 16.1732176059 3 0.8493922986 23.1131401817 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.307227533352489 @@ 3 2 -458.126519521708360 @@ 3 3 -457.871482052012936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.1811 % / 0.6815 % ||T1||/||T2|| : 10.7205 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 | 8 | | 0.990149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030394 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032813 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4552 % Double Excitation Contribution (+/-): 0.0758 % / 0.4691 % ||T1||/||T2|| : 13.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022435 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015895 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016981 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0183 % Double Excitation Contribution (+/-): 0.1399 % / 0.8418 % ||T1||/||T2|| : 10.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.953616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021604 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028075 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019816 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= 0.849392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413647 11.255900 2 0.594355 16.173231 3 0.849392 23.113141 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.871482036646512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.1811 % / 0.6815 % ||T1||/||T2|| : 10.7205 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 | 8 | | 0.990149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030394 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032813 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4552 % Double Excitation Contribution (+/-): 0.0758 % / 0.4691 % ||T1||/||T2|| : 13.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022435 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015895 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016981 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0183 % Double Excitation Contribution (+/-): 0.1399 % / 0.8418 % ||T1||/||T2|| : 10.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.953616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021604 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028075 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019816 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= 0.594355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413758 11.258923 2 0.594526 16.177885 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= 0.594526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413758 11.258923 2 0.594526 16.177883 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 -458.126348066626633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1438 % Double Excitation Contribution (+/-): 0.1796 % / 0.6765 % ||T1||/||T2|| : 10.7611 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 | 8 | | 0.990192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030218 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032666 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4572 % Double Excitation Contribution (+/-): 0.0755 % / 0.4673 % ||T1||/||T2|| : 13.5369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022376 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015869 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016961 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014734 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413831 11.260908 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.307043580445054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.1787 % / 0.6732 % ||T1||/||T2|| : 10.7880 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 | 8 | | 0.990214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030089 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032560 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.953827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8383083590 22.8115308430 2 0.8391385036 22.8341202277 3 0.9520102017 25.9055153693 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.882565991599108 @@ 4 2 -457.881735846961590 @@ 4 3 -457.768864148931698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1719 % Double Excitation Contribution : 2.8281 % ||T1||/||T2|| : 5.8616 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 | 6 | | 0.693677 | | 3 2 | 1 1 | 3 | | -0.693677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007876 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019817 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007876 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009887 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009887 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024722 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006790 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019817 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024722 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006790 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007199 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014507 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014952 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009032 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030532 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030532 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013432 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022105 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022105 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009177 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010688 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030532 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022105 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007199 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014507 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014952 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013432 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009177 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009032 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030532 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022105 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010688 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029667 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018211 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.009002 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029667 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020182 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024214 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018211 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.009002 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029667 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029667 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020182 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020182 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020182 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024214 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024214 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024214 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021879 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019886 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007895 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021879 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010903 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019886 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021879 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024379 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007120 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007411 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013225 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019886 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021879 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013771 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010903 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019886 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011172 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024379 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008234 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013225 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013771 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024379 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007895 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024379 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011172 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007411 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008234 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007120 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013225 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.006727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7098 % Double Excitation Contribution : 3.2902 % ||T1||/||T2|| : 5.4215 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 | 6 | | 0.693539 | | 3 2 | 1 1 | 3 | | 0.693539 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.062471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9477 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 | 7 | | 0.694357 | | 3 2 | 2 1 | 4 | | -0.694357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012975 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012975 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.008980 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.008980 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007066 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015534 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015540 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032526 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009359 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032526 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011819 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026589 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031142 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031142 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032526 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031142 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007066 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015534 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011819 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015540 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026589 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032526 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031142 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009359 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014016 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014016 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016585 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007697 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013578 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014016 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014016 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016585 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016585 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016585 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007697 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013578 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007697 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007697 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013578 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013578 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023422 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008989 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012137 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011765 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008261 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023422 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024681 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.011087 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012465 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012108 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009477 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022699 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007678 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009761 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014959 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013201 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007564 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020289 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024681 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009758 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008261 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022965 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.011087 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023422 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007003 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024681 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009761 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009758 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.011087 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008989 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.011087 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007003 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022965 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012465 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012108 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023422 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009477 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022699 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024681 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009761 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007678 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009761 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014959 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012137 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013201 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020289 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007564 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 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= 0.952010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838310 22.811567 2 0.839140 22.834171 3 0.952012 25.905552 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.768862795758935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1718 % Double Excitation Contribution : 2.8282 % ||T1||/||T2|| : 5.8616 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 | 6 | | 0.693677 | | 3 2 | 1 1 | 3 | | -0.693677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007876 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019817 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007876 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009887 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009887 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024722 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006790 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019817 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024722 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006790 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007199 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014507 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014952 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009032 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030532 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030532 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013432 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022105 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022105 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009177 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010688 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030532 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022105 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007199 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014507 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014952 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013432 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009177 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009032 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030532 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022105 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010688 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029667 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018211 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.009002 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029667 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020182 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024214 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018211 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.009002 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029667 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029667 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020182 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020182 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020182 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024214 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024214 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024214 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021879 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019886 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007895 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021879 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010903 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019886 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021879 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024379 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007119 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007411 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013225 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019886 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021879 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013771 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010903 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019886 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011172 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024379 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008234 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013225 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013771 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024379 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007895 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024379 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011172 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007411 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008234 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007119 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013225 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.006727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7098 % Double Excitation Contribution : 3.2902 % ||T1||/||T2|| : 5.4215 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 | 6 | | 0.693539 | | 3 2 | 1 1 | 3 | | 0.693539 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.062471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9477 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 | 7 | | 0.694357 | | 3 2 | 2 1 | 4 | | -0.694357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012975 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012975 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.008980 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.008980 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007066 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015534 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015540 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032526 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009359 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032526 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011819 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026589 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031142 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031142 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032526 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031142 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007066 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015534 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011819 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015540 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026589 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032526 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031142 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009359 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014016 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014016 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016585 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007697 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013578 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014016 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014016 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016585 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016585 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016585 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007697 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013578 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007697 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007697 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013578 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013578 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023422 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008989 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012137 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011765 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008261 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023422 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024681 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.011087 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012465 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012108 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009477 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.022699 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.007677 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.009761 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014959 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013201 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007564 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020289 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024681 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009758 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008261 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022965 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.011087 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023422 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007003 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024681 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.009761 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009758 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.011087 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008989 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.011087 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007003 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022965 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012465 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012108 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023422 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009477 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.022699 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024681 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.009761 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.007677 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.009761 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014959 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012137 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013201 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020289 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007564 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 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= 0.839140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838395 22.813891 2 0.839256 22.837324 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= 0.839256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838395 22.813889 2 0.839256 22.837321 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.881618213239108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution : 2.8225 % ||T1||/||T2|| : 5.8676 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 | 6 | | 0.693699 | | 3 2 | 1 1 | 3 | | -0.693699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007867 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019803 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007867 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009871 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009871 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024703 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006791 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019803 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024703 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006791 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007187 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014493 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014941 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009020 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030507 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030507 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013415 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022088 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022088 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009164 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010681 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030507 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022088 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007187 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014493 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014941 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013415 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009164 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009020 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030507 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022088 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010681 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029634 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018129 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008987 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029634 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020159 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024206 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018129 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008987 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029634 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029634 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020159 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020159 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020159 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024206 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024206 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024206 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021855 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019867 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007882 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021855 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010893 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019867 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021855 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024356 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007109 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007394 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013216 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019867 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021855 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013741 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010893 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019867 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011166 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024356 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008225 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013216 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013741 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024356 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007882 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024356 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011166 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007394 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008225 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007109 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013216 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7380 % Double Excitation Contribution : 3.2620 % ||T1||/||T2|| : 5.4457 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 | 6 | | 0.693646 | | 3 2 | 1 1 | 3 | | 0.693647 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.061114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036122 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838396 22.813905 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.882478731833658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution : 2.8225 % ||T1||/||T2|| : 5.8676 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 | 6 | | 0.693699 | | 3 2 | 1 1 | 3 | | -0.693699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007867 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019803 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007867 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009871 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009871 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.024703 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.006791 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019803 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.024703 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.006791 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007187 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014493 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014941 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.009020 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030507 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030507 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013415 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022088 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022088 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.009164 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010681 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030507 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022088 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007187 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014493 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014941 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013415 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.009164 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.009020 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030507 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022088 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010681 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.029634 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018129 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.008987 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.029634 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.020159 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024206 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018129 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.008987 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.029634 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.029634 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.020159 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.020159 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.020159 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024206 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024206 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024206 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021855 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019867 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007882 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021855 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.010893 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019867 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021855 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.024356 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007109 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007394 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013216 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019867 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021855 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.013741 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.010893 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019867 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011166 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.024356 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008225 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013216 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.013741 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.024356 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007882 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.024356 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011166 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007394 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008225 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007109 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013216 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.912760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8034010925 21.8616558024 2 0.8386010232 22.8194946421 3 0.9111226225 24.7929077431 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.917473258105701 @@ 4 2 -457.882273327360849 @@ 4 3 -457.809751728101276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.0957 % / 0.5425 % ||T1||/||T2|| : 12.4771 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 | 6 | | 0.699789 | | 3 2 | 1 1 | 3 | | 0.699789 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011023 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005123 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011023 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005123 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003348 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003348 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.1462 % / 0.9751 % ||T1||/||T2|| : 9.3908 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 | 6 | | 0.700234 | | 3 2 | 1 1 | 3 | | -0.700234 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.046051 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022786 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021520 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.0653 % / 0.4753 % ||T1||/||T2|| : 13.5647 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 | 7 | | 0.695697 | | 3 2 | 2 1 | 4 | | 0.695697 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016619 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014704 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= 0.911123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803402 21.861681 2 0.838602 22.819522 3 0.911124 24.792933 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.809750807103683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.0957 % / 0.5425 % ||T1||/||T2|| : 12.4771 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 | 6 | | 0.699789 | | 3 2 | 1 1 | 3 | | 0.699789 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011024 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005124 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011024 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005123 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003349 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003349 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.1462 % / 0.9751 % ||T1||/||T2|| : 9.3908 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 | 6 | | 0.700234 | | 3 2 | 1 1 | 3 | | -0.700234 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.046051 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022786 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021520 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.0653 % / 0.4753 % ||T1||/||T2|| : 13.5648 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 | 7 | | 0.695698 | | 3 2 | 2 1 | 4 | | 0.695698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016619 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014704 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= 0.838602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803442 21.862760 2 0.838683 22.821735 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.882190998512613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.0957 % / 0.5425 % ||T1||/||T2|| : 12.4771 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 | 6 | | 0.699789 | | 3 2 | 1 1 | 3 | | 0.699789 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003669 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009458 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003669 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004771 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004568 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004771 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011527 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003286 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004568 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009458 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011527 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003286 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003238 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007134 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008646 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007009 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007662 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006419 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004947 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014919 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003471 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006324 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005998 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008156 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003502 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004656 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011024 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003852 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003527 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003832 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005123 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004947 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014919 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003471 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004656 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011024 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003238 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007134 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008646 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006324 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003852 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007009 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005998 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003527 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007662 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008156 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003832 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006419 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005124 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003502 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007778 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009301 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005060 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013797 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015081 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004617 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004739 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009301 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005060 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015081 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007778 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010161 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003556 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010161 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006894 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012041 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004617 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003556 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008856 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012041 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004739 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004843 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004009 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011058 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006447 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006359 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009880 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004352 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003349 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003601 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012931 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004210 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004432 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003227 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006938 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003198 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003455 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003894 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003266 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004009 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011058 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006700 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006447 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006359 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009880 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003256 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003717 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006318 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005261 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004011 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006434 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004352 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003348 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003894 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003266 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003601 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006700 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006318 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004843 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012931 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005261 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003256 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003717 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004432 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003227 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004011 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004210 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006938 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003198 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006434 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8903 % Double Excitation Contribution (+/-): 0.1455 % / 0.9642 % ||T1||/||T2|| : 9.4402 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 | 6 | | 0.700286 | | 3 2 | 1 1 | 3 | | -0.700286 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.045116 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022660 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.021380 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.021380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021068 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803486 21.863978 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.917387908669241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3631 % Double Excitation Contribution (+/-): 0.0956 % / 0.5414 % ||T1||/||T2|| : 12.4903 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 | 6 | | 0.699795 | | 3 2 | 1 1 | 3 | | 0.699795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003666 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009449 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003666 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004764 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004567 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004764 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011516 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003285 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004567 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009449 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011516 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003285 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003235 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007116 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008632 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007003 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007655 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006416 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004949 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014909 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003470 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006313 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005993 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008147 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003504 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004652 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011016 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003847 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003523 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003831 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005117 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004949 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014909 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003470 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004652 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011016 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003235 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007116 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008632 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006313 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003847 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007003 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005993 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003523 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007655 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008147 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003831 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006416 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005117 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003504 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007773 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009267 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005051 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.013783 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015053 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004615 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004736 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009267 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005051 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015053 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007773 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010148 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003550 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010148 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006887 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012034 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004615 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003550 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008849 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012034 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004736 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004838 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004007 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004381 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011049 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006441 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006355 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009874 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004344 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003343 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003593 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012918 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004208 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004429 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003222 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006929 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003197 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003452 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003892 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003260 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004007 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004381 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011049 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006688 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006441 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006355 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009874 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003254 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003718 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006314 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005257 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.004009 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006431 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004344 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003343 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003892 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003260 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003593 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006688 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006314 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004838 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012918 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005257 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003254 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003718 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004429 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003222 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.004009 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004208 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006929 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003197 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006431 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.5595894653 Total MP2 energy: -458.7038506920 Total CC2 energy: -458.7041422287 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6164176 | 16.77358 | 135288.026 | 97.02 | | ^1A1 | 2 | 0.8251190 | 22.45263 | 181092.677 | 97.85 | | ^1A1 | 3 | 0.8464706 | 23.03364 | 185778.832 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6010127 | 16.35439 | 131907.029 | 99.13 | | ^3A1 | 2 | 0.7333433 | 19.95529 | 160950.253 | 99.68 | | ^3A1 | 3 | 0.7820751 | 21.28135 | 171645.649 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4326029 | 11.77172 | 94945.356 | 98.03 | | ^1B1 | 2 | 0.6497968 | 17.68187 | 142613.918 | 98.56 | | ^1B1 | 3 | 0.8924044 | 24.28356 | 195860.129 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4172149 | 11.35299 | 91568.081 | 99.41 | | ^3B1 | 2 | 0.5979628 | 16.27140 | 131237.663 | 99.67 | | ^3B1 | 3 | 0.8579413 | 23.34577 | 188296.354 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4326029 | 11.77172 | 94945.356 | 98.03 | | ^1B2 | 2 | 0.6497968 | 17.68187 | 142613.918 | 98.56 | | ^1B2 | 3 | 0.8924044 | 24.28356 | 195860.129 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4172149 | 11.35299 | 91568.081 | 99.41 | | ^3B2 | 2 | 0.5979628 | 16.27140 | 131237.663 | 99.67 | | ^3B2 | 3 | 0.8579413 | 23.34577 | 188296.354 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8460547 | 23.02232 | 185687.533 | 98.64 | | ^1A2 | 2 | 0.8464709 | 23.03365 | 185778.895 | 98.60 | | ^1A2 | 3 | 0.9598183 | 26.11799 | 210655.776 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8087430 | 22.00702 | 177498.573 | 99.65 | | ^3A2 | 2 | 0.8481760 | 23.08004 | 186153.118 | 99.59 | | ^3A2 | 3 | 0.9162961 | 24.93369 | 201103.753 | 99.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.0877246228 2 ^1A1 -457.8790232706 3 ^1A1 -457.8576715811 1 ^3A1 -458.1031295767 2 ^3A1 -457.9707989106 3 ^3A1 -457.9220670998 1 ^1B1 -458.2715393499 2 ^1B1 -458.0543454006 3 ^1B1 -457.8117378115 1 ^3B1 -458.2869273472 2 ^3B1 -458.1061794335 3 ^3B1 -457.8462009063 1 ^1B2 -458.2715393499 2 ^1B2 -458.0543454006 3 ^1B2 -457.8117378115 1 ^3B2 -458.2869273472 2 ^3B2 -458.1061794335 3 ^3B2 -457.8462009063 1 ^1A2 -457.8580875690 2 ^1A2 -457.8576712905 3 ^1A2 -457.7443238820 1 ^3A2 -457.8953992160 2 ^3A2 -457.8559662060 3 ^3A2 -457.7878461027 Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7041422287 Total CCSD energy: -458.7188742631 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6056771 | 16.48131 | 132930.755 | 95.05 | | ^1A1 | 2 | 0.8143976 | 22.16089 | 178739.604 | 95.77 | | ^1A1 | 3 | 0.8415089 | 22.89862 | 184689.844 | 97.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5917599 | 16.10261 | 129876.277 | 98.67 | | ^3A1 | 2 | 0.7295322 | 19.85158 | 160113.805 | 99.41 | | ^3A1 | 3 | 0.7776648 | 21.16134 | 170677.695 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4292551 | 11.68063 | 94210.604 | 97.14 | | ^1B1 | 2 | 0.6462289 | 17.58478 | 141830.851 | 97.51 | | ^1B1 | 3 | 0.8834752 | 24.04058 | 193900.383 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4146075 | 11.28204 | 90995.821 | 99.21 | | ^3B1 | 2 | 0.5958935 | 16.21509 | 130783.509 | 99.48 | | ^3B1 | 3 | 0.8503141 | 23.13822 | 186622.373 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4292551 | 11.68063 | 94210.604 | 97.14 | | ^1B2 | 2 | 0.6462289 | 17.58478 | 141830.851 | 97.51 | | ^1B2 | 3 | 0.8834752 | 24.04058 | 193900.383 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4146075 | 11.28204 | 90995.821 | 99.21 | | ^3B2 | 2 | 0.5958935 | 16.21509 | 130783.509 | 99.48 | | ^3B2 | 3 | 0.8503141 | 23.13822 | 186622.373 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8403042 | 22.86584 | 184425.452 | 97.33 | | ^1A2 | 2 | 0.8415089 | 22.89862 | 184689.857 | 97.18 | | ^1A2 | 3 | 0.9538266 | 25.95494 | 209340.738 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8053989 | 21.91602 | 176764.620 | 99.40 | | ^3A2 | 2 | 0.8409535 | 22.88351 | 184567.948 | 99.11 | | ^3A2 | 3 | 0.9127600 | 24.83746 | 200327.670 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.1131971701 2 ^1A1 -457.9044766980 3 ^1A1 -457.8773654104 1 ^3A1 -458.1271143968 2 ^3A1 -457.9893420804 3 ^3A1 -457.9412094576 1 ^1B1 -458.2896191615 2 ^1B1 -458.0726453529 3 ^1B1 -457.8353991028 1 ^3B1 -458.3042667935 2 ^3B1 -458.1229807456 3 ^3B1 -457.8685601589 1 ^1B2 -458.2896191615 2 ^1B2 -458.0726453529 3 ^1B2 -457.8353991028 1 ^3B2 -458.3042667935 2 ^3B2 -458.1229807456 3 ^3B2 -457.8685601589 1 ^1A2 -457.8785700682 2 ^1A2 -457.8773653496 3 ^1A2 -457.7650476677 1 ^3A2 -457.9134753867 2 ^3A2 -457.8779208057 3 ^3A2 -457.8061142280 Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7188742631 Total CC3 energy: -458.7208743506 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6047778 | 16.45684 | 132733.387 | 94.50 | | ^1A1 | 2 | 0.8132543 | 22.12978 | 178488.692 | 95.44 | | ^1A1 | 3 | 0.8392559 | 22.83732 | 184195.384 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5910986 | 16.08461 | 129731.152 | 98.52 | | ^3A1 | 2 | 0.7284313 | 19.82162 | 159872.187 | 99.38 | | ^3A1 | 3 | 0.7764657 | 21.12871 | 170414.531 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4283676 | 11.65648 | 94015.822 | 96.90 | | ^1B1 | 2 | 0.6444458 | 17.53626 | 141439.499 | 97.37 | | ^1B1 | 3 | 0.8822028 | 24.00596 | 193621.138 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4138308 | 11.26091 | 90825.355 | 99.15 | | ^3B1 | 2 | 0.5945263 | 16.17788 | 130483.436 | 99.46 | | ^3B1 | 3 | 0.8493923 | 23.11314 | 186420.063 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4283676 | 11.65648 | 94015.822 | 96.90 | | ^1B2 | 2 | 0.6444458 | 17.53626 | 141439.499 | 97.37 | | ^1B2 | 3 | 0.8822028 | 24.00596 | 193621.138 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4138308 | 11.26091 | 90825.355 | 99.15 | | ^3B2 | 2 | 0.5945263 | 16.17788 | 130483.436 | 99.46 | | ^3B2 | 3 | 0.8493923 | 23.11314 | 186420.063 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8383956 | 22.81391 | 184006.568 | 97.18 | | ^1A2 | 2 | 0.8392561 | 22.83732 | 184195.430 | 96.74 | | ^1A2 | 3 | 0.9520116 | 25.90555 | 208942.383 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8034864 | 21.86398 | 176344.889 | 99.36 | | ^3A2 | 2 | 0.8386834 | 22.82173 | 184069.718 | 98.89 | | ^3A2 | 3 | 0.9111235 | 24.79293 | 199968.502 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.1160965326 2 ^1A1 -457.9076200251 3 ^1A1 -457.8816184211 1 ^3A1 -458.1297757226 2 ^3A1 -457.9924430620 3 ^3A1 -457.9444086102 1 ^1B1 -458.2925067411 2 ^1B1 -458.0764285686 3 ^1B1 -457.8386715276 1 ^3B1 -458.3070435804 2 ^3B1 -458.1263480666 3 ^3B1 -457.8714820366 1 ^1B2 -458.2925067411 2 ^1B2 -458.0764285686 3 ^1B2 -457.8386715276 1 ^3B2 -458.3070435804 2 ^3B2 -458.1263480666 3 ^3B2 -457.8714820366 1 ^1A2 -457.8824787318 2 ^1A2 -457.8816182132 3 ^1A2 -457.7688627958 1 ^3A2 -457.9173879087 2 ^3A2 -457.8821909985 3 ^3A2 -457.8097508071 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.354 46.086 Date and time (Linux) : Thu Jan 16 08:24:45 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 46.16 seconds Date and time (Linux) : Thu Jan 16 08:24:45 2020 Host name : nazare094.cluster