************************************************************************ *************** 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 08:10:26 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 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.08123853 Isotope 1 1 : 0.00000000 0.00000000 -2.81876147 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 -2.8187614682 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.306979 0.000000 1.000000 0.000000 IC 2.306979 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 219065.24 MHz ( 7.307230 cm-1) @ Nuclear repulsion energy : 5.862068965517 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 -1.43770643 -3.65428500 -12.18938271 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: 0.07 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 -104.884279 -10.684840 -8.072463 -2.436535 -0.681612 -0.307602 -0.222224 -0.165948 -0.020646 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 08:10:26 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 -460.002091792 9.91D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003857 @ MULPOP H 0.05; Cl -0.05; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.057080027 2.05D-01 -5.50D-02 5 2 2 0 Virial theorem: -V/T = 2.000164 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.060962484 5.80D-02 -3.88D-03 5 2 2 0 Virial theorem: -V/T = 2.000919 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.061375225 1.45D-02 -4.13D-04 5 2 2 0 Virial theorem: -V/T = 2.000706 @ MULPOP H 0.21; Cl -0.21; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.061414843 2.98D-03 -3.96D-05 5 2 2 0 Virial theorem: -V/T = 2.000728 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.061416369 6.81D-04 -1.53D-06 5 2 2 0 Virial theorem: -V/T = 2.000733 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.061416419 6.16D-05 -5.01D-08 5 2 2 0 Virial theorem: -V/T = 2.000735 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.061416420 9.62D-06 -5.11D-10 5 2 2 0 Virial theorem: -V/T = 2.000735 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.061416420 9.26D-07 -1.08D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.061416419523 9.26D-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 -104.85695518 -10.57455789 -8.04290938 -1.07759938 -0.56741328 0.07757038 0.52248723 0.72166612 0.83153606 0.98545405 1.16023907 2.10620022 3.17688196 2 B1 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073 3 B2 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073 4 A2 0.98545405 E(LUMO) : 0.07757038 au (symmetry 1) - E(HOMO) : -0.46632735 au (symmetry 2) ------------------------------------------ gap : 0.54389774 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.061416419523 @ Nuclear repulsion: 5.862068965517 @ Electronic energy: -465.923485385041 @ Final gradient norm: 0.000000925861 Date and time (Linux) : Thu Jan 16 08:10:26 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 -0.0000 0.0002 0.0004 -0.1922 -0.5974 -0.4895 1.9110 2 H :s 0.0000 0.0005 -0.0005 0.0744 0.1316 -0.8619 -2.1806 3 H :pz -0.0000 -0.0002 0.0003 -0.0190 -0.0354 0.0066 0.0241 4 Cl :s -1.0000 -0.0000 -0.0000 0.0006 -0.0013 -0.0105 0.0044 5 Cl :s -0.0001 1.0013 -0.0044 0.0066 -0.0018 -0.0583 0.0223 6 Cl :s -0.0008 0.0084 0.0024 -0.9453 0.2203 0.1491 0.0274 7 Cl :s -0.0002 0.0015 -0.0007 -0.0030 0.0867 0.5300 0.1654 8 Cl :pz 0.0000 -0.0050 -1.0001 -0.0025 -0.0058 0.0081 -0.0072 9 Cl :pz -0.0000 -0.0010 -0.0001 0.0437 0.7423 -0.5275 0.1465 10 Cl :pz 0.0000 0.0010 0.0011 -0.0103 -0.0510 -0.4526 -0.0468 11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743 12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743 13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0073 -0.0363 -0.0413 0.2061 Orbital 8 9 10 11 12 13 1 H :s -0.0037 0.4003 -0.0000 1.1665 0.5675 0.1304 2 H :s 0.0537 -1.3003 0.0000 -0.6174 0.3386 -0.3372 3 H :pz 0.1146 -0.1950 0.0000 -0.2417 1.2308 0.1552 4 Cl :s -0.1113 -0.1545 0.0000 0.0601 0.0562 0.0062 5 Cl :s -0.7158 -0.9999 0.0000 0.3921 0.3357 0.6632 6 Cl :s -1.7494 -2.2959 0.0000 0.9077 0.4394 3.7437 7 Cl :s 2.4926 3.7518 -0.0000 -1.3605 -1.4803 0.1924 8 Cl :pz -0.1387 0.1268 -0.0000 -0.0969 0.0188 0.0204 9 Cl :pz -1.3163 1.1082 -0.0000 -0.7967 0.4150 0.1659 10 Cl :pz 1.5482 -1.6962 0.0000 1.0945 0.3898 -0.2340 11 Cl :dxx -0.1638 -0.0998 -0.5000 0.2949 0.2958 -1.0339 12 Cl :dyy -0.1638 -0.0998 0.5000 0.2949 0.2958 -1.0339 13 Cl :dzz -0.1281 -0.3390 0.0000 -0.3839 -0.3434 -1.0669 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0165 0.0500 -0.2972 0.9838 2 Cl :px -0.9999 0.0008 -0.1905 -0.0176 0.0269 3 Cl :px 0.0029 -0.9711 -1.8076 -0.1226 0.1500 4 Cl :px -0.0010 -0.0304 2.0488 0.2033 -0.3273 5 Cl :dxz 0.0002 0.0113 -0.0404 0.9098 0.4421 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0165 0.0500 -0.2972 0.9838 2 Cl :py -0.9999 0.0008 -0.1905 -0.0176 0.0269 3 Cl :py 0.0029 -0.9711 -1.8076 -0.1226 0.1500 4 Cl :py -0.0010 -0.0304 2.0488 0.2033 -0.3273 5 Cl :dyz 0.0002 0.0113 -0.0404 0.9098 0.4421 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 08:10:26 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8570 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5746 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0429 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0397 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0397 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 : -460.2120030319727562 Iter. 1: Coupled cluster CC2 energy : -460.2119921752006348 Iter. 2: Coupled cluster CC2 energy : -460.2125976921045094 Iter. 3: Coupled cluster CC2 energy : -460.2126602896861982 Iter. 4: Coupled cluster CC2 energy : -460.2126595575688839 Iter. 5: Coupled cluster CC2 energy : -460.2126595523739638 CC2 energy converged to within 0.10D-07 is -460.212659552374 Final 2-norm of the CC vector function: 7.53572622D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total MP2 energy: -460.2120030320 Total CC2 energy: -460.2126595524 +--------------------------------------------+ ! 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.303 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4122050233 11.2166692633 2 0.7506651846 20.4266387499 3 0.8042907701 21.8858651620 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.800454529035846 @@ 1 2 -459.461994367821148 @@ 1 3 -459.408368782263778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6812 % Double Excitation Contribution : 2.3188 % ||T1||/||T2|| : 6.4904 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 | | 0.976834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.036429 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.034795 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.060850 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.037707 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.032331 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.036096 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.036096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6781 % Double Excitation Contribution : 9.3219 % ||T1||/||T2|| : 3.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.923556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.126135 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.096672 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.079552 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067269 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067269 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067269 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190450 Printed all double excitations greater than 0.061063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5901 % Double Excitation Contribution : 3.4099 % ||T1||/||T2|| : 5.3223 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 | | 0.948163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.108504 | | 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.041794 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.052502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036932 -------------------------- 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. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520316015 6.8581287419 2 0.6831888929 18.5905154534 3 0.7025294500 19.1167987814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.960627950858338 @@ 1 2 -459.529470659449316 @@ 1 3 -459.510130102423886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6125 % Double Excitation Contribution (+/-): 0.1007 % / 0.2869 % ||T1||/||T2|| : 16.0328 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 | | 0.972740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016939 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.017327 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.014028 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015810 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9508 % Double Excitation Contribution (+/-): 0.0837 % / 0.9655 % ||T1||/||T2|| : 9.7112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.861785 | | 1 1 | 2 2 | 10 | | 0.226247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.031483 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022483 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022483 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.025985 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.025985 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.025985 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3841 % Double Excitation Contribution (+/-): 0.1459 % / 0.4700 % ||T1||/||T2|| : 12.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.209892 | | 1 1 | 2 2 | 10 | | 0.942810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.018843 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018750 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.027500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015696 ******************************************************************************* -------------------------- 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 0.2209521457 6.0124137283 2 0.6530217205 17.7696249351 3 0.8210864369 22.3428985052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.991707406686317 @@ 2 2 -459.559637831832447 @@ 2 3 -459.391573115433857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5522 % Double Excitation Contribution : 3.4478 % ||T1||/||T2|| : 5.2919 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 | | 0.974183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.113873 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.039129 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.038306 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4834 % Double Excitation Contribution : 4.5166 % ||T1||/||T2|| : 4.5979 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 | | 0.967294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055943 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.128590 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.061639 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.044161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8234 % Double Excitation Contribution : 2.1766 % ||T1||/||T2|| : 6.7039 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 | | 0.983242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.039866 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030277 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.034425 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036309 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034289 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029507 ******************************************************************************* -------------------------- 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 0.1974271026 5.3722647422 2 0.6366940212 17.3253256349 3 0.7873605621 21.4251707678 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.015232449776306 @@ 2 2 -459.575965531177985 @@ 2 3 -459.425298990248677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1534 % Double Excitation Contribution (+/-): 0.1651 % / 0.6816 % ||T1||/||T2|| : 10.8220 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 | | 0.983309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.047700 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.4100 % / 0.9821 % ||T1||/||T2|| : 8.4165 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 | | 0.974018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024123 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.049385 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.060903 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.029081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4026 % Double Excitation Contribution (+/-): 0.1410 % / 0.4563 % ||T1||/||T2|| : 12.8997 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 | | 0.977719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024006 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016455 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016245 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015458 ******************************************************************************* -------------------------- 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 0.2209521457 6.0124137283 2 0.6530217205 17.7696249351 3 0.8210864369 22.3428985052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.991707406686317 @@ 3 2 -459.559637831832447 @@ 3 3 -459.391573115433857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5522 % Double Excitation Contribution : 3.4478 % ||T1||/||T2|| : 5.2919 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 | | 0.974183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.039129 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.113873 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.038306 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4834 % Double Excitation Contribution : 4.5166 % ||T1||/||T2|| : 4.5979 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 | | 0.967294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.128590 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.061639 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055943 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.044161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8234 % Double Excitation Contribution : 2.1766 % ||T1||/||T2|| : 6.7039 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 | | 0.983242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.034425 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030277 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034289 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.039866 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036309 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029507 ******************************************************************************* -------------------------- 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 0.1974271026 5.3722647422 2 0.6366940212 17.3253256349 3 0.7873605621 21.4251707678 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.015232449776306 @@ 3 2 -459.575965531177985 @@ 3 3 -459.425298990248677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1534 % Double Excitation Contribution (+/-): 0.1651 % / 0.6816 % ||T1||/||T2|| : 10.8220 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 | | 0.983309 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.047700 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.4100 % / 0.9821 % ||T1||/||T2|| : 8.4165 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 | | 0.974018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.049385 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.060903 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029081 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.024123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4026 % Double Excitation Contribution (+/-): 0.1410 % / 0.4563 % ||T1||/||T2|| : 12.8997 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 | | 0.977719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016455 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016245 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024006 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015458 ******************************************************************************* -------------------------- 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.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8511123820 23.1599460330 2 0.8522079584 23.1897581818 3 0.9492111323 25.8293488169 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.361547170352651 @@ 4 2 -459.360451594012034 @@ 4 3 -459.263448420091663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4973 % Double Excitation Contribution : 1.5027 % ||T1||/||T2|| : 8.0962 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 | | 0.701345 | | 3 2 | 1 1 | 3 | | -0.701345 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030880 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030880 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030880 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4261 % Double Excitation Contribution : 1.5739 % ||T1||/||T2|| : 7.9081 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 | | 0.701190 | | 3 2 | 1 1 | 3 | | 0.701190 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030879 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030879 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.031160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2601 % Double Excitation Contribution : 1.7399 % ||T1||/||T2|| : 7.5149 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 | | 0.699890 | | 3 2 | 2 1 | 4 | | -0.699890 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.032539 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032539 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032539 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.032539 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030012 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.030012 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.030012 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026381 ******************************************************************************* -------------------------- 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.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8128174172 22.1178870312 2 0.8541920558 23.2437482184 3 0.9103212548 24.7711014195 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.399842135201538 @@ 4 2 -459.358467496614082 @@ 4 3 -459.302338297551785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6200 % Double Excitation Contribution (+/-): 0.0923 % / 0.2877 % ||T1||/||T2|| : 16.1917 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 | | 0.704052 | | 3 2 | 1 1 | 3 | | 0.704052 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014357 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5415 % Double Excitation Contribution (+/-): 0.0867 % / 0.3719 % ||T1||/||T2|| : 14.7339 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 | | -0.705078 | | 3 2 | 1 1 | 3 | | 0.705078 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.015719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5874 % Double Excitation Contribution (+/-): 0.0905 % / 0.3222 % ||T1||/||T2|| : 15.5350 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 | | 0.700543 | | 3 2 | 2 1 | 4 | | 0.700543 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015448 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015448 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.013083 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.014592 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.014592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012848 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 : -460.2126595523739638 Iter. 1: Coupled cluster CCSD energy : -460.2257969836422262 Iter. 2: Coupled cluster CCSD energy : -460.2296097211377059 Iter. 3: Coupled cluster CCSD energy : -460.2298766108271479 Iter. 4: Coupled cluster CCSD energy : -460.2298749091252148 Iter. 5: Coupled cluster CCSD energy : -460.2298613006075811 Iter. 6: Coupled cluster CCSD energy : -460.2298626820157210 Iter. 7: Coupled cluster CCSD energy : -460.2298625183253762 Iter. 8: Coupled cluster CCSD energy : -460.2298624490404109 Iter. 9: Coupled cluster CCSD energy : -460.2298624637097078 Iter. 10: Coupled cluster CCSD energy : -460.2298624728160803 CCSD energy converged to within 0.10D-07 is -460.229862472816 Final 2-norm of the CC vector function: 3.38146581D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2126595524 Total CCSD energy: -460.2298624728 +--------------------------------------------+ ! 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 0.4098411655 11.1523454188 2 0.6543620619 17.8060974795 3 0.7649884256 20.8163939665 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.820021307342529 @@ 1 2 -459.575500410889958 @@ 1 3 -459.464874047169019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7306 % Double Excitation Contribution : 4.2694 % ||T1||/||T2|| : 4.7352 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 | | 0.965179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.046082 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.113327 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9751 % Double Excitation Contribution : 38.0249 % ||T1||/||T2|| : 1.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.751469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.141928 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.264378 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.170367 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.265078 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.265078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9079 Printed all single excitations greater than 0.157449 Printed all double excitations greater than 0.123329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6997 % Double Excitation Contribution : 74.3003 % ||T1||/||T2|| : 0.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.438936 | | 1 1 | 1 2 | 9 | | 0.119955 | | 1 1 | 2 2 | 10 | | 0.167363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.276269 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.188856 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.490541 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.490541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.101390 Printed all double excitations greater than 0.172395 -------------------------- 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 0.2529919476 6.8842610895 2 0.6525090609 17.7556747555 3 0.7006776145 19.0664077765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.976870525168920 @@ 1 2 -459.577353411958029 @@ 1 3 -459.529184858278882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1041 % / 0.4462 % ||T1||/||T2|| : 13.4424 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 | | 0.971924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020526 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022582 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015400 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019239 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5940 % Double Excitation Contribution (+/-): 0.1031 % / 3.3029 % ||T1||/||T2|| : 5.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.908598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.069636 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041845 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.038891 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.038891 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.044696 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.050027 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.050027 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.044696 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.050027 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.050027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1015 % Double Excitation Contribution (+/-): 0.1339 % / 0.7646 % ||T1||/||T2|| : 10.5024 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 | | 0.968226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024527 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.040258 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.019099 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019646 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 ******************************************************************************* -------------------------- 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 0.2131487154 5.8000715900 2 0.6434770754 17.5099019286 3 0.7085594062 19.2808822370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.016713757366233 @@ 2 2 -459.586385397430831 @@ 2 3 -459.521303066643213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7231 % Double Excitation Contribution : 7.2769 % ||T1||/||T2|| : 3.5696 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 | | 0.953631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.195630 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067133 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.059841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8508 % Double Excitation Contribution : 11.1492 % ||T1||/||T2|| : 2.8230 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 | | 0.926716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.161025 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.090402 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.193494 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.073175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188521 Printed all double excitations greater than 0.066781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1657 % Double Excitation Contribution : 90.8343 % ||T1||/||T2|| : 0.3177 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 | | 0.179652 | | 1 2 | 2 1 | 8 | | -0.180818 | | 1 2 | 3 1 | 9 | | -0.078767 | | 1 2 | 6 1 | 12 | | 0.128529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.060550 Printed all double excitations greater than 0.190614 ******************************************************************************* -------------------------- 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 0.1934917088 5.2651772282 2 0.6281928985 17.0939983194 3 0.6572967414 17.8859541709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.036370764065907 @@ 2 2 -459.601669574302775 @@ 2 3 -459.572565731391137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4496 % Double Excitation Contribution (+/-): 0.1305 % / 1.4199 % ||T1||/||T2|| : 7.9686 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.083190 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.029564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3912 % Double Excitation Contribution (+/-): 0.6137 % / 5.9951 % ||T1||/||T2|| : 3.7592 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 | | 0.937646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.183476 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.061762 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6597 % Double Excitation Contribution (+/-): 0.9908 % / 62.3495 % ||T1||/||T2|| : 0.7608 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 | | 0.194901 | | 1 2 | 2 1 | 8 | | -0.489144 | | 1 2 | 6 1 | 12 | | 0.245792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.749381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.121095 Printed all double excitations greater than 0.159173 ******************************************************************************* -------------------------- 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 0.2131487154 5.8000715900 2 0.6434770754 17.5099019286 3 0.7085594062 19.2808822370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.016713757366233 @@ 3 2 -459.586385397430831 @@ 3 3 -459.521303066643213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7231 % Double Excitation Contribution : 7.2769 % ||T1||/||T2|| : 3.5696 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 | | 0.953631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067133 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.195630 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.059841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8508 % Double Excitation Contribution : 11.1492 % ||T1||/||T2|| : 2.8230 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 | | 0.926716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.193494 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.073175 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.161025 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.090402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188521 Printed all double excitations greater than 0.066781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1657 % Double Excitation Contribution : 90.8343 % ||T1||/||T2|| : 0.3177 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 | | 0.179652 | | 1 3 | 2 1 | 9 | | -0.180818 | | 1 3 | 3 1 | 10 | | -0.078767 | | 1 3 | 6 1 | 13 | | 0.128529 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.060550 Printed all double excitations greater than 0.190614 ******************************************************************************* -------------------------- 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 0.1934917088 5.2651772282 2 0.6281928985 17.0939983194 3 0.6572967414 17.8859541709 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.036370764065907 @@ 3 2 -459.601669574302775 @@ 3 3 -459.572565731391137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4496 % Double Excitation Contribution (+/-): 0.1305 % / 1.4199 % ||T1||/||T2|| : 7.9686 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.083190 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.029564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3912 % Double Excitation Contribution (+/-): 0.6137 % / 5.9951 % ||T1||/||T2|| : 3.7592 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 | | 0.937646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.061762 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116737 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.183476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6597 % Double Excitation Contribution (+/-): 0.9908 % / 62.3495 % ||T1||/||T2|| : 0.7608 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 | | 0.194901 | | 1 3 | 2 1 | 9 | | -0.489144 | | 1 3 | 6 1 | 13 | | 0.245792 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.749381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.121095 Printed all double excitations greater than 0.159173 ******************************************************************************* -------------------------- 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 0.7049607151 19.1829568726 2 0.8431839766 22.9442031481 3 0.8468482001 23.0439117393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.524901757674456 @@ 4 2 -459.386678496173204 @@ 4 3 -459.383014272759226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8294 % Double Excitation Contribution : 99.1706 % ||T1||/||T2|| : 0.0915 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 | | -0.053426 | | 2 3 | 2 1 | 7 | | -0.035851 | | 3 2 | 1 1 | 3 | | -0.053426 | | 3 2 | 2 1 | 4 | | -0.035851 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.941949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.018215 Printed all double excitations greater than 0.199169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8291 % Double Excitation Contribution : 3.1709 % ||T1||/||T2|| : 5.5260 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 | | 0.695675 | | 3 2 | 1 1 | 3 | | -0.695675 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039087 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039087 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039087 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7682 % Double Excitation Contribution : 3.2318 % ||T1||/||T2|| : 5.4719 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 | | 0.695078 | | 3 2 | 1 1 | 3 | | 0.695078 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037431 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037431 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.058143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035955 ******************************************************************************* -------------------------- 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 0.6496885572 17.6789249458 2 0.8078296919 21.9821641238 3 0.8460377816 23.0218591324 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.580173915652210 @@ 4 2 -459.422032780867710 @@ 4 3 -459.383824691174709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9619 % Double Excitation Contribution (+/-): 0.3162 % / 97.7219 % ||T1||/||T2|| : 0.1415 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 | | 0.080646 | | 2 3 | 2 1 | 7 | | 0.057365 | | 3 2 | 1 1 | 3 | | -0.080646 | | 3 2 | 2 1 | 4 | | -0.057365 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.028013 Printed all double excitations greater than 0.198028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2987 % Double Excitation Contribution (+/-): 0.1000 % / 0.6014 % ||T1||/||T2|| : 11.8990 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 | | 0.703301 | | 3 2 | 1 1 | 3 | | 0.703301 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018741 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1335 % / 0.8208 % ||T1||/||T2|| : 10.1878 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 | | -0.703314 | | 3 2 | 1 1 | 3 | | 0.703314 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 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 : -460.2298624728160803 Iter. 1: Coupled cluster CC3 energy : -460.2323998658494588 Iter. 2: Coupled cluster CC3 energy : -460.2326307776177714 Iter. 3: Coupled cluster CC3 energy : -460.2327380967970498 Iter. 4: Coupled cluster CC3 energy : -460.2327433052897163 Iter. 5: Coupled cluster CC3 energy : -460.2327411949942757 Iter. 6: Coupled cluster CC3 energy : -460.2327404781792666 Iter. 7: Coupled cluster CC3 energy : -460.2327403082053934 Iter. 8: Coupled cluster CC3 energy : -460.2327403217735196 Iter. 9: Coupled cluster CC3 energy : -460.2327403255315517 CC3 energy converged to within 0.10D-07 is -460.232740325532 Final 2-norm of the CC vector function: 1.40120598D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2298624728 Total CC3 energy: -460.2327403255 +--------------------------------------------+ ! 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= 0.764988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4060502063 11.0491881719 2 0.6118501454 16.6492893847 3 0.7160048381 19.4834827460 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.826690119242926 @@ 1 2 -459.620890180155584 @@ 1 3 -459.516735487420874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0951 % Double Excitation Contribution : 4.9049 % ||T1||/||T2|| : 4.4031 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 | | 0.962124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.053117 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128996 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7622 % Double Excitation Contribution : 62.2378 % ||T1||/||T2|| : 0.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.578828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301649 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.159869 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.425947 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.425947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.122902 Printed all double excitations greater than 0.157782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.6633 % Double Excitation Contribution : 59.3367 % ||T1||/||T2|| : 0.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.584326 | | 1 1 | 1 2 | 9 | | 0.162420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.358736 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.219234 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.381822 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.381822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.127536 Printed all double excitations greater than 0.154061 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= 0.716005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406160 11.052173 2 0.613100 16.683310 3 0.716999 19.510524 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= 0.716999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406158 11.052123 2 0.613080 16.682764 3 0.716982 19.510075 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.515758229275491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1088 % Double Excitation Contribution : 4.8912 % ||T1||/||T2|| : 4.4096 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 | | 0.962196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052949 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128669 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.3420 % Double Excitation Contribution : 61.6580 % ||T1||/||T2|| : 0.7886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.583428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301545 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.160666 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.422202 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.422202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.123842 Printed all double excitations greater than 0.157045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3829 % Double Excitation Contribution : 59.6171 % ||T1||/||T2|| : 0.8230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.582342 | | 1 1 | 1 2 | 9 | | 0.161323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.356241 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.218322 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.384738 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.384738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.127095 Printed all double excitations greater than 0.154424 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= 0.613080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406373 11.057965 2 0.615504 16.748708 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= 0.615504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406369 11.057854 2 0.615467 16.747712 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.617273197824886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1344 % Double Excitation Contribution : 4.8656 % ||T1||/||T2|| : 4.4218 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 | | 0.962320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052572 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.128115 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5039 % Double Excitation Contribution : 60.4961 % ||T1||/||T2|| : 0.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.592564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.301350 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.162171 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.414668 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.414668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9012 Printed all single excitations greater than 0.125704 Printed all double excitations greater than 0.155559 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406765 11.068636 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406764 11.068621 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.825975982288128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1839 % Double Excitation Contribution : 4.8161 % ||T1||/||T2|| : 4.4456 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 | | 0.962564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.052015 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.126866 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.054110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195124 Printed all double excitations greater than 0.043891 -------------------------- 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= 0.700678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2529563553 6.8832925730 2 0.6482949914 17.6410040915 3 0.6993454789 19.0301585230 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.979783970210121 @@ 1 2 -459.584445334165366 @@ 1 3 -459.533394846588521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4084 % Double Excitation Contribution (+/-): 0.1086 % / 0.4830 % ||T1||/||T2|| : 12.9624 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 | | 0.972011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022650 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023908 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015819 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019876 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8968 % Double Excitation Contribution (+/-): 0.1216 % / 3.9816 % ||T1||/||T2|| : 4.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.081057 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.047103 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042195 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042195 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046595 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054888 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054888 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046595 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054888 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1498 % / 0.8729 % ||T1||/||T2|| : 9.8375 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 | | 0.966869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.027024 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.045486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 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= 0.699345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252957 6.883301 2 0.648294 17.640985 3 0.699346 19.030169 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 -459.533394452365258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4084 % Double Excitation Contribution (+/-): 0.1086 % / 0.4830 % ||T1||/||T2|| : 12.9624 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 | | 0.972011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022650 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023908 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015819 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019876 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8968 % Double Excitation Contribution (+/-): 0.1216 % / 3.9816 % ||T1||/||T2|| : 4.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.081057 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.047104 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042195 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042195 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046595 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054888 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054888 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046595 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054888 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1498 % / 0.8729 % ||T1||/||T2|| : 9.8376 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 | | 0.966871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.027024 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.045486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 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= 0.648294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252984 6.884052 2 0.648418 17.644339 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= 0.648418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252984 6.884051 2 0.648418 17.644341 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.584322712020651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4092 % Double Excitation Contribution (+/-): 0.1085 % / 0.4823 % ||T1||/||T2|| : 12.9711 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 | | 0.972012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022606 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023884 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015812 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019864 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9130 % Double Excitation Contribution (+/-): 0.1212 % / 3.9658 % ||T1||/||T2|| : 4.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.906769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.080768 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046996 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042119 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042119 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046541 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.054789 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.054789 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046541 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.054789 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.054789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040432 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253183 6.889455 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253183 6.889454 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.979557539157724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1079 % / 0.4775 % ||T1||/||T2|| : 13.0320 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 | | 0.972001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022296 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023719 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015759 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019789 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015302 ******************************************************************************* -------------------------- 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= 0.708559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2083231345 5.6687608518 2 0.6349316600 17.2773693461 3 0.6569995238 17.8778664669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.024417191065993 @@ 2 2 -459.597808665576451 @@ 2 3 -459.575740801768120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1158 % Double Excitation Contribution : 8.8842 % ||T1||/||T2|| : 3.2025 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 | | 0.944827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.226222 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071265 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190909 Printed all double excitations greater than 0.059613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1888 % Double Excitation Contribution : 35.8112 % ||T1||/||T2|| : 1.3388 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 | | 0.209790 | | 1 2 | 2 1 | 8 | | 0.766474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.485719 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.252127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.160236 Printed all double excitations greater than 0.119685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1635 % Double Excitation Contribution : 67.8365 % ||T1||/||T2|| : 0.6886 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 | | 0.125510 | | 1 2 | 2 1 | 8 | | -0.537234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.788256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.113426 Printed all double excitations greater than 0.164726 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= 0.657000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208434 5.671790 2 0.635276 17.286740 3 0.657938 17.903396 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= 0.657938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208433 5.671742 2 0.635271 17.286612 3 0.657921 17.902934 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.574819571356500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1545 % Double Excitation Contribution : 8.8455 % ||T1||/||T2|| : 3.2102 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 | | 0.945042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.225490 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071204 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8311 % Double Excitation Contribution : 34.1689 % ||T1||/||T2|| : 1.3880 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 | | 0.206892 | | 1 2 | 2 1 | 8 | | 0.777950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.469478 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.250957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.162273 Printed all double excitations greater than 0.116908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3826 % Double Excitation Contribution : 69.6174 % ||T1||/||T2|| : 0.6606 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 | | 0.130090 | | 1 2 | 2 1 | 8 | | -0.519060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.798770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.110241 Printed all double excitations greater than 0.166874 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= 0.635271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208480 5.673029 2 0.635413 17.290456 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= 0.635413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208480 5.673021 2 0.635412 17.290437 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.597328449574661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1713 % Double Excitation Contribution : 8.8287 % ||T1||/||T2|| : 3.2135 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 | | 0.945135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.225181 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.071168 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.065132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5096 % Double Excitation Contribution : 33.4904 % ||T1||/||T2|| : 1.4092 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 | | 0.205654 | | 1 2 | 2 1 | 8 | | 0.782630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.462639 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.250407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.163107 Printed all double excitations greater than 0.115742 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209279 5.694775 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209278 5.694741 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.023462442711775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 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 | | 0.946560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.220336 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.070640 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.064415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 ******************************************************************************* -------------------------- 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= 0.657297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1901442535 5.1740883362 2 0.5966876455 16.2366967745 3 0.6302813899 17.1508290596 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.042596072072627 @@ 2 2 -459.636052680050170 @@ 2 3 -459.602458935680829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1262 % Double Excitation Contribution (+/-): 0.1417 % / 1.7321 % ||T1||/||T2|| : 7.2365 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 | | 0.977015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096936 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7991 % Double Excitation Contribution (+/-): 1.9125 % / 69.2885 % ||T1||/||T2|| : 0.6360 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 | | 0.338627 | | 1 2 | 2 1 | 8 | | 0.343595 | | 1 2 | 3 1 | 9 | | -0.143225 | | 1 2 | 6 1 | 12 | | 0.175166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.782808 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.175821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.107330 Printed all double excitations greater than 0.168761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0429 % Double Excitation Contribution (+/-): 0.2774 % / 3.6798 % ||T1||/||T2|| : 4.9265 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 | | 0.962932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.143842 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.076191 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.046486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039785 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= 0.630281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190184 5.175183 2 0.597268 16.252479 3 0.630353 17.152768 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.602387696869016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1305 % Double Excitation Contribution (+/-): 0.1416 % / 1.7280 % ||T1||/||T2|| : 7.2449 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 | | 0.977044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096754 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1858 % Double Excitation Contribution (+/-): 1.9136 % / 68.9007 % ||T1||/||T2|| : 0.6420 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 | | 0.338211 | | 1 2 | 2 1 | 8 | | 0.349876 | | 1 2 | 3 1 | 9 | | -0.143306 | | 1 2 | 6 1 | 12 | | 0.174473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.780307 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.176088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.108048 Printed all double excitations greater than 0.168302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9752 % Double Excitation Contribution (+/-): 0.2723 % / 3.7525 % ||T1||/||T2|| : 4.8832 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 | | 0.962599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.146663 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.075392 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040124 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= 0.597268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190235 5.176557 2 0.597958 16.271256 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= 0.597958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190234 5.176544 2 0.597946 16.270932 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.634794557418616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1355 % Double Excitation Contribution (+/-): 0.1414 % / 1.7232 % ||T1||/||T2|| : 7.2548 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 | | 0.977077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.096545 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.032208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6780 % Double Excitation Contribution (+/-): 1.9143 % / 68.4077 % ||T1||/||T2|| : 0.6496 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 | | 0.337697 | | 1 2 | 2 1 | 8 | | 0.357706 | | 1 2 | 3 1 | 9 | | -0.143370 | | 1 2 | 6 1 | 12 | | 0.173584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.777128 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.176405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.108955 Printed all double excitations greater than 0.167716 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190798 5.191890 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190798 5.191886 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.041942003505028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1868 % Double Excitation Contribution (+/-): 0.1396 % / 1.6736 % ||T1||/||T2|| : 7.3588 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 | | 0.977409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094390 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.031868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026931 ******************************************************************************* -------------------------- 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= 0.708559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2083231345 5.6687608518 2 0.6349316600 17.2773693461 3 0.6569995238 17.8778664669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.024417191065993 @@ 3 2 -459.597808665576451 @@ 3 3 -459.575740801768120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1158 % Double Excitation Contribution : 8.8842 % ||T1||/||T2|| : 3.2025 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 | | 0.944827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071265 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.226222 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190909 Printed all double excitations greater than 0.059613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1888 % Double Excitation Contribution : 35.8112 % ||T1||/||T2|| : 1.3388 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 | | 0.209790 | | 1 3 | 2 1 | 9 | | 0.766474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.252127 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.485719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.160236 Printed all double excitations greater than 0.119685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1635 % Double Excitation Contribution : 67.8365 % ||T1||/||T2|| : 0.6886 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 | | 0.125510 | | 1 3 | 2 1 | 9 | | -0.537234 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.788256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.113426 Printed all double excitations greater than 0.164726 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= 0.657000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208434 5.671790 2 0.635276 17.286740 3 0.657938 17.903396 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= 0.657938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208433 5.671742 2 0.635271 17.286612 3 0.657921 17.902934 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.574819571356500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1545 % Double Excitation Contribution : 8.8455 % ||T1||/||T2|| : 3.2102 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 | | 0.945042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071204 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.225490 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8311 % Double Excitation Contribution : 34.1689 % ||T1||/||T2|| : 1.3880 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 | | 0.206892 | | 1 3 | 2 1 | 9 | | 0.777950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.250957 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.469478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.162273 Printed all double excitations greater than 0.116908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3826 % Double Excitation Contribution : 69.6174 % ||T1||/||T2|| : 0.6606 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 | | 0.130090 | | 1 3 | 2 1 | 9 | | -0.519060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.798770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.110241 Printed all double excitations greater than 0.166874 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= 0.635271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208480 5.673029 2 0.635413 17.290456 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= 0.635413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208480 5.673021 2 0.635412 17.290437 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.597328449574661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1713 % Double Excitation Contribution : 8.8287 % ||T1||/||T2|| : 3.2135 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 | | 0.945135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.071168 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.225181 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.065132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5096 % Double Excitation Contribution : 33.4904 % ||T1||/||T2|| : 1.4092 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 | | 0.205654 | | 1 3 | 2 1 | 9 | | 0.782630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.250407 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.462639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.163107 Printed all double excitations greater than 0.115742 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209279 5.694775 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209278 5.694741 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.023462442711775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 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 | | 0.946560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.070640 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.220336 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.064415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 ******************************************************************************* -------------------------- 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= 0.657297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1901442535 5.1740883362 2 0.5966876455 16.2366967745 3 0.6302813899 17.1508290596 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.042596072072627 @@ 3 2 -459.636052680050170 @@ 3 3 -459.602458935680829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1262 % Double Excitation Contribution (+/-): 0.1417 % / 1.7321 % ||T1||/||T2|| : 7.2365 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 | | 0.977015 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096936 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7991 % Double Excitation Contribution (+/-): 1.9125 % / 69.2885 % ||T1||/||T2|| : 0.6360 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 | | 0.338627 | | 1 3 | 2 1 | 9 | | 0.343595 | | 1 3 | 3 1 | 10 | | -0.143225 | | 1 3 | 6 1 | 13 | | 0.175166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.175821 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.782808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.107330 Printed all double excitations greater than 0.168761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0429 % Double Excitation Contribution (+/-): 0.2774 % / 3.6798 % ||T1||/||T2|| : 4.9265 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 | | 0.962932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.076191 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.046486 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.143842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039785 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= 0.630281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190184 5.175183 2 0.597268 16.252479 3 0.630353 17.152768 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.602387696869016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1305 % Double Excitation Contribution (+/-): 0.1416 % / 1.7280 % ||T1||/||T2|| : 7.2449 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 | | 0.977044 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096754 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1858 % Double Excitation Contribution (+/-): 1.9136 % / 68.9007 % ||T1||/||T2|| : 0.6420 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 | | 0.338211 | | 1 3 | 2 1 | 9 | | 0.349876 | | 1 3 | 3 1 | 10 | | -0.143306 | | 1 3 | 6 1 | 13 | | 0.174473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.176088 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.780307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.108048 Printed all double excitations greater than 0.168302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9752 % Double Excitation Contribution (+/-): 0.2723 % / 3.7525 % ||T1||/||T2|| : 4.8832 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 | | 0.962599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.075392 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.046570 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.146663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040124 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= 0.597268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190235 5.176557 2 0.597958 16.271256 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= 0.597958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190234 5.176544 2 0.597946 16.270932 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.634794557418616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1355 % Double Excitation Contribution (+/-): 0.1414 % / 1.7232 % ||T1||/||T2|| : 7.2548 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 | | 0.977077 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.096545 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.032208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6780 % Double Excitation Contribution (+/-): 1.9143 % / 68.4077 % ||T1||/||T2|| : 0.6496 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 | | 0.337697 | | 1 3 | 2 1 | 9 | | 0.357706 | | 1 3 | 3 1 | 10 | | -0.143370 | | 1 3 | 6 1 | 13 | | 0.173584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.176405 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.777128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.108955 Printed all double excitations greater than 0.167716 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190798 5.191890 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190798 5.191886 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.041942003505028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1868 % Double Excitation Contribution (+/-): 0.1396 % / 1.6736 % ||T1||/||T2|| : 7.3588 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 | | 0.977409 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094390 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.031868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026931 ******************************************************************************* -------------------------- 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= 0.846848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6070230071 16.5179362714 2 0.8407866549 22.8789687057 3 0.8441340340 22.9700555251 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.625717318397051 @@ 4 2 -459.391953670610292 @@ 4 3 -459.388606291486667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2627 % Double Excitation Contribution : 99.7373 % ||T1||/||T2|| : 0.0513 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 | | -0.025093 | | 2 3 | 2 1 | 7 | | -0.026063 | | 3 2 | 1 1 | 3 | | -0.025093 | | 3 2 | 2 1 | 4 | | -0.026063 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.010252 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5997 % Double Excitation Contribution : 3.4003 % ||T1||/||T2|| : 5.3300 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 | | 0.694879 | | 3 2 | 1 1 | 3 | | -0.694879 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039657 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039657 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039657 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6981 % Double Excitation Contribution : 3.3019 % ||T1||/||T2|| : 5.4116 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 | | 0.694970 | | 3 2 | 1 1 | 3 | | 0.694970 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038080 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038080 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.036939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036342 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= 0.844134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607163 16.521747 2 0.840789 22.879032 3 0.844137 22.970136 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.388603329286411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2630 % Double Excitation Contribution : 99.7370 % ||T1||/||T2|| : 0.0514 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 | | -0.025123 | | 2 3 | 2 1 | 7 | | -0.026062 | | 3 2 | 1 1 | 3 | | -0.025123 | | 3 2 | 2 1 | 4 | | -0.026062 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.010257 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5997 % Double Excitation Contribution : 3.4003 % ||T1||/||T2|| : 5.3300 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 | | 0.694879 | | 3 2 | 1 1 | 3 | | -0.694879 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039657 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039657 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039657 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6979 % Double Excitation Contribution : 3.3021 % ||T1||/||T2|| : 5.4115 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 | | 0.694969 | | 3 2 | 1 1 | 3 | | 0.694969 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038080 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038080 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.036963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036343 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= 0.840789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607335 16.526417 2 0.840792 22.879105 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.391948645264506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2633 % Double Excitation Contribution : 99.7367 % ||T1||/||T2|| : 0.0514 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 | | -0.025136 | | 2 3 | 2 1 | 7 | | -0.026076 | | 3 2 | 1 1 | 3 | | -0.025136 | | 3 2 | 2 1 | 4 | | -0.026076 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.959671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.010263 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6000 % Double Excitation Contribution : 3.4000 % ||T1||/||T2|| : 5.3303 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 | | 0.694880 | | 3 2 | 1 1 | 3 | | -0.694880 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039660 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039660 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039660 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036878 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617903 16.814005 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617478 16.802420 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617495 16.802890 Converged root to diff. -0.000017 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.615245452046736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2933 % Double Excitation Contribution : 99.7067 % ||T1||/||T2|| : 0.0542 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 | | -0.027245 | | 2 3 | 2 1 | 7 | | -0.026822 | | 3 2 | 1 1 | 3 | | -0.027245 | | 3 2 | 2 1 | 4 | | -0.026822 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.957656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.010832 Printed all double excitations greater than 0.199706 ******************************************************************************* -------------------------- 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= 0.846038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5505961271 14.9824827602 2 0.8052993216 21.9133092428 3 0.8434947599 22.9526599896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.682144198387334 @@ 4 2 -459.427441003979084 @@ 4 3 -459.389245565674798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6584 % Double Excitation Contribution (+/-): 0.2325 % / 99.1091 % ||T1||/||T2|| : 0.0814 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 | | 0.039472 | | 2 3 | 2 1 | 7 | | 0.041542 | | 3 2 | 1 1 | 3 | | -0.039472 | | 3 2 | 2 1 | 4 | | -0.041542 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.957396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.016229 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.1039 % / 0.6653 % ||T1||/||T2|| : 11.3583 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 | | 0.703115 | | 3 2 | 1 1 | 3 | | 0.703115 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9384 % Double Excitation Contribution (+/-): 0.1920 % / 0.8696 % ||T1||/||T2|| : 9.6538 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 | | -0.703059 | | 3 2 | 1 1 | 3 | | 0.703059 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020607 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= 0.843495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550732 14.986170 2 0.805301 21.913356 3 0.843497 22.952711 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.389243691005277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6592 % Double Excitation Contribution (+/-): 0.2326 % / 99.1082 % ||T1||/||T2|| : 0.0815 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 | | 0.039512 | | 2 3 | 2 1 | 7 | | 0.041552 | | 3 2 | 1 1 | 3 | | -0.039512 | | 3 2 | 2 1 | 4 | | -0.041552 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.957369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.016239 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.1039 % / 0.6653 % ||T1||/||T2|| : 11.3583 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 | | 0.703115 | | 3 2 | 1 1 | 3 | | 0.703115 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9384 % Double Excitation Contribution (+/-): 0.1920 % / 0.8696 % ||T1||/||T2|| : 9.6538 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 | | -0.703059 | | 3 2 | 1 1 | 3 | | 0.703059 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020607 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= 0.805301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552722 15.040326 2 0.805327 21.914051 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.427413745783269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6721 % Double Excitation Contribution (+/-): 0.2343 % / 99.0937 % ||T1||/||T2|| : 0.0823 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 | | 0.040076 | | 2 3 | 2 1 | 7 | | 0.041783 | | 3 2 | 1 1 | 3 | | -0.040076 | | 3 2 | 2 1 | 4 | | -0.041783 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.956920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.016396 Printed all double excitations greater than 0.199327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.1039 % / 0.6653 % ||T1||/||T2|| : 11.3583 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 | | 0.703115 | | 3 2 | 1 1 | 3 | | 0.703115 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019031 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017540 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564008 15.347436 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563564 15.335353 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563581 15.335827 Converged root to diff. -0.000017 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.669159020019947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7526 % Double Excitation Contribution (+/-): 0.2428 % / 99.0046 % ||T1||/||T2|| : 0.0871 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 | | 0.043647 | | 2 3 | 2 1 | 7 | | 0.043001 | | 3 2 | 1 1 | 3 | | -0.043647 | | 3 2 | 2 1 | 4 | | -0.043001 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.954500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.017350 Printed all double excitations greater than 0.199246 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0614164195 Total MP2 energy: -460.2120030320 Total CC2 energy: -460.2126595524 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4122050 | 11.21667 | 90468.545 | 97.68 | | ^1A1 | 2 | 0.7506652 | 20.42664 | 164751.963 | 90.68 | | ^1A1 | 3 | 0.8042908 | 21.88587 | 176521.419 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2520316 | 6.85813 | 55314.542 | 99.61 | | ^3A1 | 2 | 0.6831889 | 18.59052 | 149942.629 | 98.95 | | ^3A1 | 3 | 0.7025294 | 19.11680 | 154187.391 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2209521 | 6.01241 | 48493.390 | 96.55 | | ^1B1 | 2 | 0.6530217 | 17.76962 | 143321.700 | 95.48 | | ^1B1 | 3 | 0.8210864 | 22.34290 | 180207.641 | 97.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1974271 | 5.37226 | 43330.240 | 99.15 | | ^3B1 | 2 | 0.6366940 | 17.32533 | 139738.184 | 98.61 | | ^3B1 | 3 | 0.7873606 | 21.42517 | 172805.668 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2209521 | 6.01241 | 48493.390 | 96.55 | | ^1B2 | 2 | 0.6530217 | 17.76962 | 143321.700 | 95.48 | | ^1B2 | 3 | 0.8210864 | 22.34290 | 180207.641 | 97.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1974271 | 5.37226 | 43330.240 | 99.15 | | ^3B2 | 2 | 0.6366940 | 17.32533 | 139738.184 | 98.61 | | ^3B2 | 3 | 0.7873606 | 21.42517 | 172805.668 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8511124 | 23.15995 | 186797.575 | 98.50 | | ^1A2 | 2 | 0.8522080 | 23.18976 | 187038.026 | 98.43 | | ^1A2 | 3 | 0.9492111 | 25.82935 | 208327.761 | 98.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8128174 | 22.11789 | 178392.801 | 99.62 | | ^3A2 | 2 | 0.8541921 | 23.24375 | 187473.485 | 99.54 | | ^3A2 | 3 | 0.9103213 | 24.77110 | 199792.420 | 99.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8004545290 2 ^1A1 -459.4619943678 3 ^1A1 -459.4083687823 1 ^3A1 -459.9606279509 2 ^3A1 -459.5294706594 3 ^3A1 -459.5101301024 1 ^1B1 -459.9917074067 2 ^1B1 -459.5596378318 3 ^1B1 -459.3915731154 1 ^3B1 -460.0152324498 2 ^3B1 -459.5759655312 3 ^3B1 -459.4252989902 1 ^1B2 -459.9917074067 2 ^1B2 -459.5596378318 3 ^1B2 -459.3915731154 1 ^3B2 -460.0152324498 2 ^3B2 -459.5759655312 3 ^3B2 -459.4252989902 1 ^1A2 -459.3615471704 2 ^1A2 -459.3604515940 3 ^1A2 -459.2634484201 1 ^3A2 -459.3998421352 2 ^3A2 -459.3584674966 3 ^3A2 -459.3023382976 Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2126595524 Total CCSD energy: -460.2298624728 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4098412 | 11.15235 | 89949.738 | 95.73 | | ^1A1 | 2 | 0.6543621 | 17.80610 | 143615.871 | 61.98 | | ^1A1 | 3 | 0.7649884 | 20.81639 | 167895.551 | 25.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2529919 | 6.88426 | 55525.314 | 99.45 | | ^3A1 | 2 | 0.6525091 | 17.75567 | 143209.184 | 96.59 | | ^3A1 | 3 | 0.7006776 | 19.06641 | 153780.960 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2131487 | 5.80007 | 46780.735 | 92.72 | | ^1B1 | 2 | 0.6434771 | 17.50990 | 141226.893 | 88.85 | | ^1B1 | 3 | 0.7085594 | 19.28088 | 155510.813 | 9.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1934917 | 5.26518 | 42466.521 | 98.45 | | ^3B1 | 2 | 0.6281929 | 17.09400 | 137872.404 | 93.39 | | ^3B1 | 3 | 0.6572967 | 17.88595 | 144259.959 | 36.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2131487 | 5.80007 | 46780.735 | 92.72 | | ^1B2 | 2 | 0.6434771 | 17.50990 | 141226.893 | 88.85 | | ^1B2 | 3 | 0.7085594 | 19.28088 | 155510.813 | 9.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1934917 | 5.26518 | 42466.521 | 98.45 | | ^3B2 | 2 | 0.6281929 | 17.09400 | 137872.404 | 93.39 | | ^3B2 | 3 | 0.6572967 | 17.88595 | 144259.959 | 36.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7049607 | 19.18296 | 154720.992 | 0.83 | | ^1A2 | 2 | 0.8431840 | 22.94420 | 185057.491 | 96.83 | | ^1A2 | 3 | 0.8468482 | 23.04391 | 185861.695 | 96.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6496886 | 17.67892 | 142590.155 | 1.96 | | ^3A2 | 2 | 0.8078297 | 21.98216 | 177298.122 | 99.30 | | ^3A2 | 3 | 0.8460378 | 23.02186 | 185683.829 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8200213073 2 ^1A1 -459.5755004109 3 ^1A1 -459.4648740472 1 ^3A1 -459.9768705252 2 ^3A1 -459.5773534120 3 ^3A1 -459.5291848583 1 ^1B1 -460.0167137574 2 ^1B1 -459.5863853974 3 ^1B1 -459.5213030666 1 ^3B1 -460.0363707641 2 ^3B1 -459.6016695743 3 ^3B1 -459.5725657314 1 ^1B2 -460.0167137574 2 ^1B2 -459.5863853974 3 ^1B2 -459.5213030666 1 ^3B2 -460.0363707641 2 ^3B2 -459.6016695743 3 ^3B2 -459.5725657314 1 ^1A2 -459.5249017577 2 ^1A2 -459.3866784962 3 ^1A2 -459.3830142728 1 ^3A2 -459.5801739157 2 ^3A2 -459.4220327809 3 ^3A2 -459.3838246912 Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2298624728 Total CC3 energy: -460.2327403255 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4067643 | 11.06862 | 89274.453 | 95.18 | | ^1A1 | 2 | 0.6154671 | 16.74771 | 135079.420 | 39.50 | | ^1A1 | 3 | 0.7169821 | 19.51008 | 157359.380 | 40.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2531828 | 6.88945 | 55567.198 | 99.41 | | ^3A1 | 2 | 0.6484176 | 17.64434 | 142311.215 | 95.91 | | ^3A1 | 3 | 0.6993459 | 19.03017 | 153488.676 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2092779 | 5.69474 | 45931.186 | 91.43 | | ^1B1 | 2 | 0.6354119 | 17.29044 | 139456.786 | 66.51 | | ^1B1 | 3 | 0.6579208 | 17.90293 | 144396.914 | 30.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1907983 | 5.19189 | 41875.391 | 98.19 | | ^3B1 | 2 | 0.5979458 | 16.27093 | 131233.926 | 29.68 | | ^3B1 | 3 | 0.6303526 | 17.15277 | 138346.410 | 95.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2092779 | 5.69474 | 45931.186 | 91.43 | | ^1B2 | 2 | 0.6354119 | 17.29044 | 139456.786 | 66.51 | | ^1B2 | 3 | 0.6579208 | 17.90293 | 144396.914 | 30.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1907983 | 5.19189 | 41875.391 | 98.19 | | ^3B2 | 2 | 0.5979458 | 16.27093 | 131233.926 | 29.68 | | ^3B2 | 3 | 0.6303526 | 17.15277 | 138346.410 | 95.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6174949 | 16.80289 | 135524.458 | 0.29 | | ^1A2 | 2 | 0.8407917 | 22.87911 | 184532.442 | 96.60 | | ^1A2 | 3 | 0.8441370 | 22.97014 | 185266.654 | 96.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5635813 | 15.33583 | 123691.798 | 0.75 | | ^3A2 | 2 | 0.8053266 | 21.91405 | 176748.753 | 99.23 | | ^3A2 | 3 | 0.8434966 | 22.95271 | 185126.111 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8259759823 2 ^1A1 -459.6172731978 3 ^1A1 -459.5157582293 1 ^3A1 -459.9795575392 2 ^3A1 -459.5843227120 3 ^3A1 -459.5333944524 1 ^1B1 -460.0234624427 2 ^1B1 -459.5973284496 3 ^1B1 -459.5748195714 1 ^3B1 -460.0419420035 2 ^3B1 -459.6347945574 3 ^3B1 -459.6023876969 1 ^1B2 -460.0234624427 2 ^1B2 -459.5973284496 3 ^1B2 -459.5748195714 1 ^3B2 -460.0419420035 2 ^3B2 -459.6347945574 3 ^3B2 -459.6023876969 1 ^1A2 -459.6152454520 2 ^1A2 -459.3919486453 3 ^1A2 -459.3886033293 1 ^3A2 -459.6691590200 2 ^3A2 -459.4274137458 3 ^3A2 -459.3892436910 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 169.160 69.053 Date and time (Linux) : Thu Jan 16 08:11:35 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 49 seconds Total wall time used in DALTON: 1 minute 9 seconds Date and time (Linux) : Thu Jan 16 08:11:35 2020 Host name : nazare094.cluster