************************************************************************ *************** 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 08:20:28 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 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 *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: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 08:20:28 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 -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 : 0.025 0.007 .-----------------------------------. | --- 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 08:20:28 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 08:20:28 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.2204561820355480 Iter. 1: Coupled cluster CC2 energy : -460.2204483827020454 Iter. 2: Coupled cluster CC2 energy : -460.2211036558730939 Iter. 3: Coupled cluster CC2 energy : -460.2211676394498454 Iter. 4: Coupled cluster CC2 energy : -460.2211630570333796 Iter. 5: Coupled cluster CC2 energy : -460.2211632056863095 Iter. 6: Coupled cluster CC2 energy : -460.2211634656320598 Iter. 7: Coupled cluster CC2 energy : -460.2211634468969237 Iter. 8: Coupled cluster CC2 energy : -460.2211634356055470 Iter. 9: Coupled cluster CC2 energy : -460.2211634355297178 CC2 energy converged to within 0.10D-07 is -460.221163435530 Final 2-norm of the CC vector function: 8.39873256D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total MP2 energy: -460.2204561820 Total CC2 energy: -460.2211634355 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4120571731 11.2126460527 2 0.7501777395 20.4133746955 3 0.8039655753 21.8770161618 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.809106262467878 @@ 1 2 -459.470985696022694 @@ 1 3 -459.417197860202918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6763 % Double Excitation Contribution : 2.3237 % ||T1||/||T2|| : 6.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.976832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.036490 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.034803 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.060771 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.037688 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.032340 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.036086 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.036086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6834 % Double Excitation Contribution : 9.3166 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.923642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.126051 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.096582 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.079680 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067197 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067197 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067197 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5895 % Double Excitation Contribution : 3.4105 % ||T1||/||T2|| : 5.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.948214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.108299 | | 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.041798 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.052548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036935 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520390457 6.8583313090 2 0.6831975615 18.5907513381 3 0.7022397589 19.1089158865 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.969124389811100 @@ 1 2 -459.537965874000918 @@ 1 3 -459.518923676644079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6103 % Double Excitation Contribution (+/-): 0.1014 % / 0.2882 % ||T1||/||T2|| : 15.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016951 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.017331 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.014032 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015810 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9459 % Double Excitation Contribution (+/-): 0.0847 % / 0.9694 % ||T1||/||T2|| : 9.6884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.862858 | | 1 1 | 2 5 | 34 | | 0.226441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.031507 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022500 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022500 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.026014 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.026014 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.026014 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3808 % Double Excitation Contribution (+/-): 0.1467 % / 0.4725 % ||T1||/||T2|| : 12.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.212886 | | 1 1 | 2 5 | 34 | | 0.942265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.018869 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018734 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.027542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2206725060 6.0048043460 2 0.6525435856 17.7566142224 3 0.8208973258 22.3377525303 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.000490929503883 @@ 2 2 -459.568619849896265 @@ 2 3 -459.400266109692552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5483 % Double Excitation Contribution : 3.4517 % ||T1||/||T2|| : 5.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.113808 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.038271 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038042 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.039089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4810 % Double Excitation Contribution : 4.5190 % ||T1||/||T2|| : 4.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.967304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055929 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.044161 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.128526 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.061620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8148 % Double Excitation Contribution : 2.1852 % ||T1||/||T2|| : 6.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.983430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040124 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.034435 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034273 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036309 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030276 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972414827 5.3672137670 2 0.6362160944 17.3123205853 3 0.7872528857 21.4222407427 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.023921952862281 @@ 2 2 -459.584947341129748 @@ 2 3 -459.433910549847383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.1661 % / 0.6829 % ||T1||/||T2|| : 10.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.983365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.047680 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.4107 % / 0.9828 % ||T1||/||T2|| : 8.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.974011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.024118 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049367 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.060871 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.029077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.1422 % / 0.4586 % ||T1||/||T2|| : 12.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.977893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024107 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016464 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016242 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2206725060 6.0048043460 2 0.6525435856 17.7566142224 3 0.8208973258 22.3377525303 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.000490929503883 @@ 3 2 -459.568619849896265 @@ 3 3 -459.400266109692609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5483 % Double Excitation Contribution : 3.4517 % ||T1||/||T2|| : 5.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974209 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.039089 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.113808 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.038271 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4810 % Double Excitation Contribution : 4.5190 % ||T1||/||T2|| : 4.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.967304 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.044161 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055929 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.128526 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.061620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8148 % Double Excitation Contribution : 2.1852 % ||T1||/||T2|| : 6.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.983430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034273 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040124 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034435 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036309 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030276 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972414827 5.3672137670 2 0.6362160944 17.3123205853 3 0.7872528857 21.4222407427 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.023921952862281 @@ 3 2 -459.584947341129748 @@ 3 3 -459.433910549847383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.1661 % / 0.6829 % ||T1||/||T2|| : 10.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.983365 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.047680 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.4107 % / 0.9828 % ||T1||/||T2|| : 8.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.974011 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.024118 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049367 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.060871 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.029077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.1422 % / 0.4586 % ||T1||/||T2|| : 12.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.977893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016242 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024107 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016464 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8514276948 23.1685261307 2 0.8524594882 23.1966026558 3 0.9486854680 25.8150447634 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.369735740711974 @@ 4 2 -459.368703947368090 @@ 4 3 -459.272477967556881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4915 % Double Excitation Contribution : 1.5085 % ||T1||/||T2|| : 8.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701306 | | 3 2 | 1 2 | 9 | | -0.701306 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030870 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030870 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030870 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4198 % Double Excitation Contribution : 1.5802 % ||T1||/||T2|| : 7.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701152 | | 3 2 | 1 2 | 9 | | 0.701152 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030867 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030867 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.031142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2545 % Double Excitation Contribution : 1.7455 % ||T1||/||T2|| : 7.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699853 | | 3 2 | 2 2 | 10 | | -0.699853 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.032518 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032518 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032518 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.032518 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030016 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | 0.030016 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030016 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | 0.030016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8132409115 22.1294108972 2 0.8544706163 23.2513282355 3 0.9098515318 24.7583196046 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.407922524060723 @@ 4 2 -459.366692819259470 @@ 4 3 -459.311311903775504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6177 % Double Excitation Contribution (+/-): 0.0931 % / 0.2892 % ||T1||/||T2|| : 16.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704041 | | 3 2 | 1 2 | 9 | | 0.704041 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014357 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.012366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5390 % Double Excitation Contribution (+/-): 0.0876 % / 0.3734 % ||T1||/||T2|| : 14.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.705053 | | 3 2 | 1 2 | 9 | | 0.705053 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.015711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5850 % Double Excitation Contribution (+/-): 0.0913 % / 0.3237 % ||T1||/||T2|| : 15.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700544 | | 3 2 | 2 2 | 10 | | 0.700544 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015441 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015441 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.014599 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.013089 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.014599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012885 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2211634355297178 Iter. 1: Coupled cluster CCSD energy : -460.2333897159534217 Iter. 2: Coupled cluster CCSD energy : -460.2371974288296315 Iter. 3: Coupled cluster CCSD energy : -460.2374225233955940 Iter. 4: Coupled cluster CCSD energy : -460.2374311274771230 Iter. 5: Coupled cluster CCSD energy : -460.2374176153591634 Iter. 6: Coupled cluster CCSD energy : -460.2374185050822462 Iter. 7: Coupled cluster CCSD energy : -460.2374184445648666 Iter. 8: Coupled cluster CCSD energy : -460.2374183710282409 Iter. 9: Coupled cluster CCSD energy : -460.2374183813215041 Iter. 10: Coupled cluster CCSD energy : -460.2374183897608191 CCSD energy converged to within 0.10D-07 is -460.237418389761 Final 2-norm of the CC vector function: 3.29653314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2211634355 Total CCSD energy: -460.2374183898 +--------------------------------------------+ ! 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: 2705 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 0.4097640217 11.1502462293 2 0.6552075328 17.8291039135 3 0.7662630098 20.8510771650 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.827654368083870 @@ 1 2 -459.582210856915367 @@ 1 3 -459.471155379982179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7616 % Double Excitation Contribution : 4.2384 % ||T1||/||T2|| : 4.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.965363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.045946 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.112581 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4242 % Double Excitation Contribution : 37.5758 % ||T1||/||T2|| : 1.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.754328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.142062 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.263409 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.170259 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.262009 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.262009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.158018 Printed all double excitations greater than 0.122598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6135 % Double Excitation Contribution : 74.3865 % ||T1||/||T2|| : 0.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.435496 | | 1 1 | 1 5 | 33 | | 0.118498 | | 1 1 | 2 5 | 34 | | 0.174906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.273145 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.188734 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.492034 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.492034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9103 Printed all single excitations greater than 0.101220 Printed all double excitations greater than 0.172495 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.2529401157 6.8828506699 2 0.6527530742 17.7623146965 3 0.7004046923 19.0589811842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.984478274081880 @@ 1 2 -459.584665315553991 @@ 1 3 -459.537013697476084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.1040 % / 0.4445 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020512 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022518 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015365 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019167 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution (+/-): 0.1031 % / 3.2802 % ||T1||/||T2|| : 5.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.908853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069481 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041692 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.038745 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.038745 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.044498 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.049816 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.049816 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.044498 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.049816 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.049816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1060 % Double Excitation Contribution (+/-): 0.1338 % / 0.7602 % ||T1||/||T2|| : 10.5288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.968185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024441 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.040048 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.019053 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019567 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018910 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2129431726 5.7944784845 2 0.6432592901 17.5039756885 3 0.7099357027 19.3183331719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.024475217162546 @@ 2 2 -459.594159099698231 @@ 2 3 -459.527482687011627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7674 % Double Excitation Contribution : 7.2326 % ||T1||/||T2|| : 3.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.953889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.194888 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.059660 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.066881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192632 Printed all double excitations greater than 0.053787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1149 % Double Excitation Contribution : 10.8851 % ||T1||/||T2|| : 2.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.928316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.155465 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.089628 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.192207 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.073348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0704 % Double Excitation Contribution : 90.9296 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.179634 | | 1 2 | 2 2 | 25 | | -0.176718 | | 1 2 | 3 2 | 26 | | -0.081183 | | 1 2 | 6 2 | 29 | | 0.128976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.060234 Printed all double excitations greater than 0.190714 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1933159802 5.2603954111 2 0.6280854047 17.0910732651 3 0.6586211869 17.9219941647 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.044102409562697 @@ 2 2 -459.609332985019307 @@ 2 3 -459.578797202893156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.1307 % / 1.4120 % ||T1||/||T2|| : 7.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.979177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.082892 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9637 % Double Excitation Contribution (+/-): 0.5882 % / 5.4481 % ||T1||/||T2|| : 3.9454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.941395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.170921 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.060369 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.114441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9681 % Double Excitation Contribution (+/-): 1.0351 % / 63.9968 % ||T1||/||T2|| : 0.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.200280 | | 1 2 | 2 2 | 25 | | -0.466814 | | 1 2 | 6 2 | 29 | | 0.248034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.759040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.118268 Printed all double excitations greater than 0.161285 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2129431726 5.7944784845 2 0.6432592901 17.5039756885 3 0.7099357027 19.3183331719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.024475217162490 @@ 3 2 -459.594159099698231 @@ 3 3 -459.527482687011627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7674 % Double Excitation Contribution : 7.2326 % ||T1||/||T2|| : 3.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.953889 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.066881 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.194888 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192632 Printed all double excitations greater than 0.053787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1149 % Double Excitation Contribution : 10.8851 % ||T1||/||T2|| : 2.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.928316 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.155465 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.089628 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.192207 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.073348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0704 % Double Excitation Contribution : 90.9296 % ||T1||/||T2|| : 0.3158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.179634 | | 1 3 | 2 2 | 27 | | -0.176718 | | 1 3 | 3 2 | 28 | | -0.081183 | | 1 3 | 6 2 | 31 | | 0.128976 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.060234 Printed all double excitations greater than 0.190714 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.1933159802 5.2603954111 2 0.6280854047 17.0910732651 3 0.6586211869 17.9219941647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.044102409562697 @@ 3 2 -459.609332985019307 @@ 3 3 -459.578797202893156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.1307 % / 1.4120 % ||T1||/||T2|| : 7.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.979177 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.082892 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9637 % Double Excitation Contribution (+/-): 0.5882 % / 5.4481 % ||T1||/||T2|| : 3.9454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.941395 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.170921 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.060369 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.114441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9681 % Double Excitation Contribution (+/-): 1.0351 % / 63.9968 % ||T1||/||T2|| : 0.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.200280 | | 1 3 | 2 2 | 27 | | -0.466814 | | 1 3 | 6 2 | 31 | | 0.248034 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.759040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.118268 Printed all double excitations greater than 0.161285 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.7067151071 19.2306963068 2 0.8433835559 22.9496339759 3 0.8469752816 23.0473698036 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.530703282640161 @@ 4 2 -459.394034833862179 @@ 4 3 -459.390443108172235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8446 % Double Excitation Contribution : 99.1554 % ||T1||/||T2|| : 0.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.053933 | | 2 3 | 2 2 | 16 | | -0.036144 | | 3 2 | 1 2 | 9 | | -0.053933 | | 3 2 | 2 2 | 10 | | -0.036144 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.941954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.018380 Printed all double excitations greater than 0.199154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8439 % Double Excitation Contribution : 3.1561 % ||T1||/||T2|| : 5.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695716 | | 3 2 | 1 2 | 9 | | -0.695716 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038929 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038929 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038929 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7795 % Double Excitation Contribution : 3.2205 % ||T1||/||T2|| : 5.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695098 | | 3 2 | 1 2 | 9 | | 0.695098 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037266 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037266 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.058235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035892 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.6515165689 17.7286676753 2 0.8081073160 21.9897186576 3 0.8462059560 23.0264353899 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.585901820869083 @@ 4 2 -459.429311073795532 @@ 4 3 -459.391212433745295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9858 % Double Excitation Contribution (+/-): 0.3156 % / 97.6986 % ||T1||/||T2|| : 0.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.081160 | | 2 3 | 2 2 | 16 | | 0.057681 | | 3 2 | 1 2 | 9 | | -0.081160 | | 3 2 | 2 2 | 10 | | -0.057681 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.028184 Printed all double excitations greater than 0.198004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.1003 % / 0.5984 % ||T1||/||T2|| : 11.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703306 | | 3 2 | 1 2 | 9 | | 0.703306 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018665 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0504 % Double Excitation Contribution (+/-): 0.1330 % / 0.8166 % ||T1||/||T2|| : 10.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703313 | | 3 2 | 1 2 | 9 | | 0.703313 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.022401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019490 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2374183897608191 Iter. 1: Coupled cluster CC3 energy : -460.2401759840676618 Iter. 2: Coupled cluster CC3 energy : -460.2404103865231377 Iter. 3: Coupled cluster CC3 energy : -460.2405246997685708 Iter. 4: Coupled cluster CC3 energy : -460.2405301195793186 Iter. 5: Coupled cluster CC3 energy : -460.2405275016483870 Iter. 6: Coupled cluster CC3 energy : -460.2405268188920218 Iter. 7: Coupled cluster CC3 energy : -460.2405266547589804 Iter. 8: Coupled cluster CC3 energy : -460.2405266625672198 CC3 energy converged to within 0.10D-07 is -460.240526662567 Final 2-norm of the CC vector function: 8.20705961D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2374183898 Total CC3 energy: -460.2405266626 +--------------------------------------------+ ! 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: 2705 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= 0.766263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4060381862 11.0488610877 2 0.6113375844 16.6353418911 3 0.7152696618 19.4634775799 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.834488476401987 @@ 1 2 -459.629189078166860 @@ 1 3 -459.525257000804970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1058 % Double Excitation Contribution : 4.8942 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.962200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.053152 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.128787 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3641 % Double Excitation Contribution : 62.6359 % ||T1||/||T2|| : 0.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.575816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301612 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.159389 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.428505 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.428505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.122252 Printed all double excitations greater than 0.158286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8664 % Double Excitation Contribution : 59.1336 % ||T1||/||T2|| : 0.8313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.585870 | | 1 1 | 1 5 | 33 | | 0.162555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.361081 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.219945 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.379645 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.379645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.127854 Printed all double excitations greater than 0.153797 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= 0.715270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406152 11.051945 2 0.612655 16.671192 3 0.716305 19.491651 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= 0.716305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406150 11.051894 2 0.612634 16.670616 3 0.716288 19.491183 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.524238847592017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1202 % Double Excitation Contribution : 4.8798 % ||T1||/||T2|| : 4.4151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.962272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052969 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.128447 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9738 % Double Excitation Contribution : 62.0262 % ||T1||/||T2|| : 0.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.580679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301531 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.160224 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.424580 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.424580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.123246 Printed all double excitations greater than 0.157513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5799 % Double Excitation Contribution : 59.4201 % ||T1||/||T2|| : 0.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.583845 | | 1 1 | 1 5 | 33 | | 0.161407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.358431 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.218986 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.382704 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.382704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.127405 Printed all double excitations greater than 0.154169 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= 0.612634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406365 11.057765 2 0.615082 16.737237 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= 0.615082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406361 11.057654 2 0.615045 16.736215 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.625482054748602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.962405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052606 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127825 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1419 % Double Excitation Contribution : 60.8581 % ||T1||/||T2|| : 0.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.589900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301350 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.161765 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.417034 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.417034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9016 Printed all single excitations greater than 0.125127 Printed all double excitations greater than 0.156023 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406755 11.068356 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406754 11.068341 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 -459.833772600308635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1956 % Double Excitation Contribution : 4.8044 % ||T1||/||T2|| : 4.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.962644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052035 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.126632 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043838 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.700405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2529790916 6.8839112594 2 0.6485667338 17.6483985804 3 0.6992014504 19.0262393064 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.987547570937124 @@ 1 2 -459.591959928726055 @@ 1 3 -459.541325212189861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4088 % Double Excitation Contribution (+/-): 0.1088 % / 0.4825 % ||T1||/||T2|| : 12.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022682 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023878 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019825 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8979 % Double Excitation Contribution (+/-): 0.1221 % / 3.9800 % ||T1||/||T2|| : 4.8350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.906764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.081197 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.047088 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042148 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042148 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046517 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054849 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054849 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046517 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054849 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9774 % Double Excitation Contribution (+/-): 0.1503 % / 0.8723 % ||T1||/||T2|| : 9.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.966797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.027000 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.045431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020224 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= 0.699201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252979 6.883919 2 0.648566 17.648381 3 0.699202 19.026249 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 -459.541324870833876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4088 % Double Excitation Contribution (+/-): 0.1088 % / 0.4825 % ||T1||/||T2|| : 12.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022682 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023878 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019825 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8979 % Double Excitation Contribution (+/-): 0.1221 % / 3.9800 % ||T1||/||T2|| : 4.8350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.906766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.081197 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.047089 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042149 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042149 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046517 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054849 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054849 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046517 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054849 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9774 % Double Excitation Contribution (+/-): 0.1503 % / 0.8723 % ||T1||/||T2|| : 9.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.966798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.027000 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.045430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020224 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= 0.648566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253008 6.884693 2 0.648688 17.651692 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= 0.648688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253008 6.884693 2 0.648688 17.651694 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 -459.591838833052691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4096 % Double Excitation Contribution (+/-): 0.1087 % / 0.4818 % ||T1||/||T2|| : 12.9757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022637 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023855 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015794 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019814 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9147 % Double Excitation Contribution (+/-): 0.1217 % / 3.9636 % ||T1||/||T2|| : 4.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.906816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.080884 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046967 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042083 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042083 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046480 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054752 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054752 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046480 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054752 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040424 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253206 6.890075 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253206 6.890074 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 -459.987321088012266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4151 % Double Excitation Contribution (+/-): 0.1080 % / 0.4769 % ||T1||/||T2|| : 13.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022325 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023689 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015741 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019738 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015296 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.709936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2081723265 5.6646571580 2 0.6345971438 17.2682666988 3 0.6563863074 17.8611800018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.032354336077844 @@ 2 2 -459.605929518754692 @@ 2 3 -459.584140355131296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1137 % Double Excitation Contribution : 8.8863 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.944823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.226368 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065266 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3818 % Double Excitation Contribution : 36.6182 % ||T1||/||T2|| : 1.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.211055 | | 1 2 | 2 2 | 25 | | 0.760807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.493667 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.252576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.159225 Printed all double excitations greater than 0.121026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9943 % Double Excitation Contribution : 67.0057 % ||T1||/||T2|| : 0.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.123153 | | 1 2 | 2 2 | 25 | | -0.545477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.783354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.114881 Printed all double excitations greater than 0.163714 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= 0.656386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208288 5.667804 2 0.634970 17.278402 3 0.657359 17.887635 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= 0.657359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208286 5.667754 2 0.634964 17.278263 3 0.657341 17.887158 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.583185682963176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1543 % Double Excitation Contribution : 8.8457 % ||T1||/||T2|| : 3.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.945048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.225602 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065164 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071109 | +=============================================================================+ 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 : 17.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1583 % Double Excitation Contribution : 34.8417 % ||T1||/||T2|| : 1.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.207997 | | 1 2 | 2 2 | 25 | | 0.773286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.476312 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.251379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.161441 Printed all double excitations greater than 0.118054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0644 % Double Excitation Contribution : 68.9356 % ||T1||/||T2|| : 0.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.128116 | | 1 2 | 2 2 | 25 | | -0.526079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.794858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.111471 Printed all double excitations greater than 0.166055 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= 0.634964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208333 5.669020 2 0.635107 17.282151 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= 0.635107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208332 5.669012 2 0.635107 17.282131 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 -459.605420023571980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1710 % Double Excitation Contribution : 8.8290 % ||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 2 | 24 | | 0.945141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.225294 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065115 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8560 % Double Excitation Contribution : 34.1440 % ||T1||/||T2|| : 1.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.206750 | | 1 2 | 2 2 | 25 | | 0.778125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.469359 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.250865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.162303 Printed all double excitations greater than 0.116866 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209132 5.690759 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209130 5.690725 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 -460.031396367923719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4312 % Double Excitation Contribution : 8.5688 % ||T1||/||T2|| : 3.2665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.946578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.220407 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.064391 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.070540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058545 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.658621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900616416 5.1718403524 2 0.5961425241 16.2218632673 3 0.6299980691 17.1431195103 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.050465020995887 @@ 2 2 -459.644384138463863 @@ 2 3 -459.610528593448066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1239 % Double Excitation Contribution (+/-): 0.1422 % / 1.7339 % ||T1||/||T2|| : 7.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.097055 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5152 % Double Excitation Contribution (+/-): 1.9096 % / 69.5752 % ||T1||/||T2|| : 0.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.338835 | | 1 2 | 2 2 | 25 | | 0.338858 | | 1 2 | 3 2 | 26 | | -0.143658 | | 1 2 | 6 2 | 29 | | 0.175656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.784725 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.175691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.106799 Printed all double excitations greater than 0.169097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0904 % Double Excitation Contribution (+/-): 0.2808 % / 3.6288 % ||T1||/||T2|| : 4.9576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.963101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.141954 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.076636 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.046421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039545 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= 0.629998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190106 5.173046 2 0.596764 16.238788 3 0.630075 17.145205 Converged root to diff. -0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.610451936326967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1285 % Double Excitation Contribution (+/-): 0.1420 % / 1.7295 % ||T1||/||T2|| : 7.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.096859 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9234 % Double Excitation Contribution (+/-): 1.9108 % / 69.1658 % ||T1||/||T2|| : 0.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.338404 | | 1 2 | 2 2 | 25 | | 0.345556 | | 1 2 | 3 2 | 26 | | -0.143758 | | 1 2 | 6 2 | 29 | | 0.174930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.782085 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.175989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.107561 Printed all double excitations greater than 0.168614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0206 % Double Excitation Contribution (+/-): 0.2754 % / 3.7040 % ||T1||/||T2|| : 4.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.962753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.144928 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.075779 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.046506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039897 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= 0.596764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190157 5.174443 2 0.597465 16.257851 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= 0.597465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190157 5.174430 2 0.597453 16.257518 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 -459.643073834637789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1336 % Double Excitation Contribution (+/-): 0.1418 % / 1.7246 % ||T1||/||T2|| : 7.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.096647 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4088 % Double Excitation Contribution (+/-): 1.9118 % / 68.6794 % ||T1||/||T2|| : 0.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.337902 | | 1 2 | 2 2 | 25 | | 0.353363 | | 1 2 | 3 2 | 26 | | -0.143855 | | 1 2 | 6 2 | 29 | | 0.174045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.778949 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.176316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.108460 Printed all double excitations greater than 0.168037 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190719 5.189736 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190719 5.189733 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 -460.049807485161978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1854 % Double Excitation Contribution (+/-): 0.1400 % / 1.6746 % ||T1||/||T2|| : 7.3559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.094475 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.031859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026941 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.709936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2081723265 5.6646571580 2 0.6345971438 17.2682666988 3 0.6563863074 17.8611800018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.032354336077844 @@ 3 2 -459.605929518754692 @@ 3 3 -459.584140355131296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1137 % Double Excitation Contribution : 8.8863 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.944823 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071173 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.226368 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3818 % Double Excitation Contribution : 36.6182 % ||T1||/||T2|| : 1.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.211055 | | 1 3 | 2 2 | 27 | | 0.760807 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.493667 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.252576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.159225 Printed all double excitations greater than 0.121026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9943 % Double Excitation Contribution : 67.0057 % ||T1||/||T2|| : 0.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.123153 | | 1 3 | 2 2 | 27 | | -0.545477 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.783354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.114881 Printed all double excitations greater than 0.163714 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= 0.656386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208288 5.667804 2 0.634970 17.278402 3 0.657359 17.887635 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= 0.657359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208286 5.667754 2 0.634964 17.278263 3 0.657341 17.887158 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.583185682963176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1543 % Double Excitation Contribution : 8.8457 % ||T1||/||T2|| : 3.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.945048 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071109 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.225602 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065164 | +=============================================================================+ 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 : 17.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1583 % Double Excitation Contribution : 34.8417 % ||T1||/||T2|| : 1.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.207997 | | 1 3 | 2 2 | 27 | | 0.773286 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.476312 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.251379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.161441 Printed all double excitations greater than 0.118054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0644 % Double Excitation Contribution : 68.9356 % ||T1||/||T2|| : 0.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.128116 | | 1 3 | 2 2 | 27 | | -0.526079 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.794858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.111471 Printed all double excitations greater than 0.166055 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= 0.634964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208333 5.669020 2 0.635107 17.282151 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= 0.635107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208332 5.669012 2 0.635107 17.282131 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 -459.605420023571980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1710 % Double Excitation Contribution : 8.8290 % ||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 2 | 26 | | 0.945141 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071072 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.225294 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8560 % Double Excitation Contribution : 34.1440 % ||T1||/||T2|| : 1.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.206750 | | 1 3 | 2 2 | 27 | | 0.778125 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.469359 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.250865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.162303 Printed all double excitations greater than 0.116866 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209132 5.690759 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209130 5.690725 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 -460.031396367923719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4312 % Double Excitation Contribution : 8.5688 % ||T1||/||T2|| : 3.2665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.946578 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.070540 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.220407 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.064391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.658621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900616416 5.1718403524 2 0.5961425241 16.2218632673 3 0.6299980691 17.1431195103 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.050465020995887 @@ 3 2 -459.644384138463863 @@ 3 3 -459.610528593448066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1239 % Double Excitation Contribution (+/-): 0.1422 % / 1.7339 % ||T1||/||T2|| : 7.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977025 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.097055 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5152 % Double Excitation Contribution (+/-): 1.9096 % / 69.5752 % ||T1||/||T2|| : 0.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.338835 | | 1 3 | 2 2 | 27 | | 0.338858 | | 1 3 | 3 2 | 28 | | -0.143658 | | 1 3 | 6 2 | 31 | | 0.175656 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.784725 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.175691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.106799 Printed all double excitations greater than 0.169097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0904 % Double Excitation Contribution (+/-): 0.2808 % / 3.6288 % ||T1||/||T2|| : 4.9576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.963101 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.141954 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.076636 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.046421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039545 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= 0.629998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190106 5.173046 2 0.596764 16.238788 3 0.630075 17.145205 Converged root to diff. -0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.610451936326967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1285 % Double Excitation Contribution (+/-): 0.1420 % / 1.7295 % ||T1||/||T2|| : 7.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977056 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.096859 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9234 % Double Excitation Contribution (+/-): 1.9108 % / 69.1658 % ||T1||/||T2|| : 0.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.338404 | | 1 3 | 2 2 | 27 | | 0.345556 | | 1 3 | 3 2 | 28 | | -0.143758 | | 1 3 | 6 2 | 31 | | 0.174930 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.782085 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.175989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.107561 Printed all double excitations greater than 0.168614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0206 % Double Excitation Contribution (+/-): 0.2754 % / 3.7040 % ||T1||/||T2|| : 4.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.962753 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.144928 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.075779 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.046506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039897 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= 0.596764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190157 5.174443 2 0.597465 16.257851 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= 0.597465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190157 5.174430 2 0.597453 16.257518 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 -459.643073834637789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1336 % Double Excitation Contribution (+/-): 0.1418 % / 1.7246 % ||T1||/||T2|| : 7.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977089 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.096647 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4088 % Double Excitation Contribution (+/-): 1.9118 % / 68.6794 % ||T1||/||T2|| : 0.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.337902 | | 1 3 | 2 2 | 27 | | 0.353363 | | 1 3 | 3 2 | 28 | | -0.143855 | | 1 3 | 6 2 | 31 | | 0.174045 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.778949 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.176316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.108460 Printed all double excitations greater than 0.168037 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190719 5.189736 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190719 5.189733 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 -460.049807485161978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1854 % Double Excitation Contribution (+/-): 0.1400 % / 1.6746 % ||T1||/||T2|| : 7.3559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977424 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.094475 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026941 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.846975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059466144 16.4886461362 2 0.8409305239 22.8828835810 3 0.8441967004 22.9717607631 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.634580048128100 @@ 4 2 -459.399596138620041 @@ 4 3 -459.396329962177731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2584 % Double Excitation Contribution : 99.7416 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.024778 | | 2 3 | 2 2 | 16 | | -0.025952 | | 3 2 | 1 2 | 9 | | -0.024778 | | 3 2 | 2 2 | 10 | | -0.025952 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.010167 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution : 3.3969 % ||T1||/||T2|| : 5.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694886 | | 3 2 | 1 2 | 9 | | -0.694886 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7024 % Double Excitation Contribution : 3.2976 % ||T1||/||T2|| : 5.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694972 | | 3 2 | 1 2 | 9 | | 0.694972 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037952 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037952 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.036538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036318 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= 0.844197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606091 16.492569 2 0.840933 22.882949 3 0.844200 22.971844 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 -459.396326906971638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2587 % Double Excitation Contribution : 99.7413 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.024808 | | 2 3 | 2 2 | 16 | | -0.025952 | | 3 2 | 1 2 | 9 | | -0.024808 | | 3 2 | 2 2 | 10 | | -0.025952 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.010173 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution : 3.3969 % ||T1||/||T2|| : 5.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694886 | | 3 2 | 1 2 | 9 | | -0.694886 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7023 % Double Excitation Contribution : 3.2977 % ||T1||/||T2|| : 5.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694971 | | 3 2 | 1 2 | 9 | | 0.694971 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037952 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037952 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.036562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036319 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= 0.840933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606259 16.497149 2 0.840936 22.883026 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 -459.399590901392628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2590 % Double Excitation Contribution : 99.7410 % ||T1||/||T2|| : 0.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.024820 | | 2 3 | 2 2 | 16 | | -0.025966 | | 3 2 | 1 2 | 9 | | -0.024820 | | 3 2 | 2 2 | 10 | | -0.025966 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.010178 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution : 3.3969 % ||T1||/||T2|| : 5.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694886 | | 3 2 | 1 2 | 9 | | -0.694886 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616941 16.787819 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616508 16.776046 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616526 16.776526 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.624000662191236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2889 % Double Excitation Contribution : 99.7111 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.026939 | | 2 3 | 2 2 | 16 | | -0.026718 | | 3 2 | 1 2 | 9 | | -0.026939 | | 3 2 | 2 2 | 10 | | -0.026718 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.957800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.010750 Printed all double excitations greater than 0.199711 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.846206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496705959 14.9572977747 2 0.8055478434 21.9200718654 3 0.8436001913 22.9555289251 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.690856066639242 @@ 4 2 -459.434978819200239 @@ 4 3 -459.396926471265090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6481 % Double Excitation Contribution (+/-): 0.2316 % / 99.1203 % ||T1||/||T2|| : 0.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.038997 | | 2 3 | 2 2 | 16 | | 0.041369 | | 3 2 | 1 2 | 9 | | -0.038997 | | 3 2 | 2 2 | 10 | | -0.041369 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016101 Printed all double excitations greater than 0.199351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2311 % Double Excitation Contribution (+/-): 0.1043 % / 0.6645 % ||T1||/||T2|| : 11.3605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703116 | | 3 2 | 1 2 | 9 | | 0.703116 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018974 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.1929 % / 0.8680 % ||T1||/||T2|| : 9.6573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703052 | | 3 2 | 1 2 | 9 | | 0.703052 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 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= 0.843600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549810 14.961089 2 0.805550 21.920120 3 0.843602 22.955581 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 -459.396924560801949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6487 % Double Excitation Contribution (+/-): 0.2316 % / 99.1197 % ||T1||/||T2|| : 0.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.039036 | | 2 3 | 2 2 | 16 | | 0.041368 | | 3 2 | 1 2 | 9 | | -0.039036 | | 3 2 | 2 2 | 10 | | -0.041368 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016108 Printed all double excitations greater than 0.199350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2311 % Double Excitation Contribution (+/-): 0.1043 % / 0.6645 % ||T1||/||T2|| : 11.3605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703116 | | 3 2 | 1 2 | 9 | | 0.703116 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018974 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.1929 % / 0.8680 % ||T1||/||T2|| : 9.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.703052 | | 3 2 | 1 2 | 9 | | 0.703052 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 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= 0.805550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551804 15.015360 2 0.805588 21.921174 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.434938320521212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6620 % Double Excitation Contribution (+/-): 0.2333 % / 99.1047 % ||T1||/||T2|| : 0.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.039632 | | 2 3 | 2 2 | 16 | | 0.041606 | | 3 2 | 1 2 | 9 | | -0.039632 | | 3 2 | 2 2 | 10 | | -0.041606 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.016273 Printed all double excitations greater than 0.199337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2319 % Double Excitation Contribution (+/-): 0.1042 % / 0.6639 % ||T1||/||T2|| : 11.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703119 | | 3 2 | 1 2 | 9 | | 0.703119 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018967 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017529 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563203 15.325532 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562752 15.313265 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562770 15.313749 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.677756732332170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7414 % Double Excitation Contribution (+/-): 0.2420 % / 99.0167 % ||T1||/||T2|| : 0.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.043168 | | 2 3 | 2 2 | 16 | | 0.042833 | | 3 2 | 1 2 | 9 | | -0.043168 | | 3 2 | 2 2 | 10 | | -0.042833 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.954693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.017221 Printed all double excitations greater than 0.199257 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0614164195 Total MP2 energy: -460.2204561820 Total CC2 energy: -460.2211634355 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4120572 | 11.21265 | 90436.095 | 97.68 | | ^1A1 | 2 | 0.7501777 | 20.41337 | 164644.981 | 90.68 | | ^1A1 | 3 | 0.8039656 | 21.87702 | 176450.047 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2520390 | 6.85833 | 55316.176 | 99.61 | | ^3A1 | 2 | 0.6831976 | 18.59075 | 149944.532 | 98.95 | | ^3A1 | 3 | 0.7022398 | 19.10892 | 154123.811 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2206725 | 6.00480 | 48432.016 | 96.55 | | ^1B1 | 2 | 0.6525436 | 17.75661 | 143216.762 | 95.48 | | ^1B1 | 3 | 0.8208973 | 22.33775 | 180166.136 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1972415 | 5.36721 | 43289.501 | 99.15 | | ^3B1 | 2 | 0.6362161 | 17.31232 | 139633.291 | 98.61 | | ^3B1 | 3 | 0.7872529 | 21.42224 | 172782.035 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2206725 | 6.00480 | 48432.016 | 96.55 | | ^1B2 | 2 | 0.6525436 | 17.75661 | 143216.762 | 95.48 | | ^1B2 | 3 | 0.8208973 | 22.33775 | 180166.136 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1972415 | 5.36721 | 43289.501 | 99.15 | | ^3B2 | 2 | 0.6362161 | 17.31232 | 139633.291 | 98.61 | | ^3B2 | 3 | 0.7872529 | 21.42224 | 172782.035 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8514277 | 23.16853 | 186866.778 | 98.49 | | ^1A2 | 2 | 0.8524595 | 23.19660 | 187093.230 | 98.42 | | ^1A2 | 3 | 0.9486855 | 25.81504 | 208212.391 | 98.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8132409 | 22.12941 | 178485.748 | 99.62 | | ^3A2 | 2 | 0.8544706 | 23.25133 | 187534.622 | 99.54 | | ^3A2 | 3 | 0.9098515 | 24.75832 | 199689.328 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8091062625 2 ^1A1 -459.4709856960 3 ^1A1 -459.4171978602 1 ^3A1 -459.9691243898 2 ^3A1 -459.5379658740 3 ^3A1 -459.5189236766 1 ^1B1 -460.0004909295 2 ^1B1 -459.5686198499 3 ^1B1 -459.4002661097 1 ^3B1 -460.0239219529 2 ^3B1 -459.5849473411 3 ^3B1 -459.4339105498 1 ^1B2 -460.0004909295 2 ^1B2 -459.5686198499 3 ^1B2 -459.4002661097 1 ^3B2 -460.0239219529 2 ^3B2 -459.5849473411 3 ^3B2 -459.4339105498 1 ^1A2 -459.3697357407 2 ^1A2 -459.3687039474 3 ^1A2 -459.2724779676 1 ^3A2 -459.4079225241 2 ^3A2 -459.3666928193 3 ^3A2 -459.3113119038 Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2211634355 Total CCSD energy: -460.2374183898 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4097640 | 11.15025 | 89932.807 | 95.76 | | ^1A1 | 2 | 0.6552075 | 17.82910 | 143801.430 | 62.42 | | ^1A1 | 3 | 0.7662630 | 20.85108 | 168175.290 | 25.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2529401 | 6.88285 | 55513.938 | 99.45 | | ^3A1 | 2 | 0.6527531 | 17.76231 | 143262.739 | 96.62 | | ^3A1 | 3 | 0.7004047 | 19.05898 | 153721.060 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2129432 | 5.79448 | 46735.624 | 92.77 | | ^1B1 | 2 | 0.6432593 | 17.50398 | 141179.094 | 89.11 | | ^1B1 | 3 | 0.7099357 | 19.31833 | 155812.875 | 9.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1933160 | 5.26040 | 42427.953 | 98.46 | | ^3B1 | 2 | 0.6280854 | 17.09107 | 137848.811 | 93.96 | | ^3B1 | 3 | 0.6586212 | 17.92199 | 144550.641 | 34.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2129432 | 5.79448 | 46735.624 | 92.77 | | ^1B2 | 2 | 0.6432593 | 17.50398 | 141179.094 | 89.11 | | ^1B2 | 3 | 0.7099357 | 19.31833 | 155812.875 | 9.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1933160 | 5.26040 | 42427.953 | 98.46 | | ^3B2 | 2 | 0.6280854 | 17.09107 | 137848.811 | 93.96 | | ^3B2 | 3 | 0.6586212 | 17.92199 | 144550.641 | 34.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7067151 | 19.23070 | 155106.036 | 0.84 | | ^1A2 | 2 | 0.8433836 | 22.94963 | 185101.293 | 96.84 | | ^1A2 | 3 | 0.8469753 | 23.04737 | 185889.586 | 96.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6515166 | 17.72867 | 142991.357 | 1.99 | | ^3A2 | 2 | 0.8081073 | 21.98972 | 177359.054 | 99.30 | | ^3A2 | 3 | 0.8462060 | 23.02644 | 185720.739 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8276543681 2 ^1A1 -459.5822108569 3 ^1A1 -459.4711553800 1 ^3A1 -459.9844782741 2 ^3A1 -459.5846653156 3 ^3A1 -459.5370136975 1 ^1B1 -460.0244752172 2 ^1B1 -459.5941590997 3 ^1B1 -459.5274826870 1 ^3B1 -460.0441024096 2 ^3B1 -459.6093329850 3 ^3B1 -459.5787972029 1 ^1B2 -460.0244752172 2 ^1B2 -459.5941590997 3 ^1B2 -459.5274826870 1 ^3B2 -460.0441024096 2 ^3B2 -459.6093329850 3 ^3B2 -459.5787972029 1 ^1A2 -459.5307032826 2 ^1A2 -459.3940348339 3 ^1A2 -459.3904431082 1 ^3A2 -459.5859018209 2 ^3A2 -459.4293110738 3 ^3A2 -459.3912124337 Total SCF energy: -460.0614164195 Total RSTAR energy: -460.2374183898 Total CC3 energy: -460.2405266626 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4067541 | 11.06834 | 89272.197 | 95.20 | | ^1A1 | 2 | 0.6150446 | 16.73622 | 134986.687 | 39.14 | | ^1A1 | 3 | 0.7162878 | 19.49118 | 157207.003 | 40.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2532056 | 6.89007 | 55572.200 | 99.42 | | ^3A1 | 2 | 0.6486878 | 17.65169 | 142370.521 | 95.91 | | ^3A1 | 3 | 0.6992018 | 19.02625 | 153457.054 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2091303 | 5.69072 | 45898.794 | 91.43 | | ^1B1 | 2 | 0.6351066 | 17.28213 | 139389.794 | 65.86 | | ^1B1 | 3 | 0.6573410 | 17.88716 | 144269.668 | 31.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1907192 | 5.18973 | 41858.021 | 98.19 | | ^3B1 | 2 | 0.5974528 | 16.25752 | 131125.738 | 29.41 | | ^3B1 | 3 | 0.6300747 | 17.14521 | 138285.417 | 96.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2091303 | 5.69072 | 45898.794 | 91.43 | | ^1B2 | 2 | 0.6351066 | 17.28213 | 139389.794 | 65.86 | | ^1B2 | 3 | 0.6573410 | 17.88716 | 144269.668 | 31.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1907192 | 5.18973 | 41858.021 | 98.19 | | ^3B2 | 2 | 0.5974528 | 16.25752 | 131125.738 | 29.41 | | ^3B2 | 3 | 0.6300747 | 17.14521 | 138285.417 | 96.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6165260 | 16.77653 | 135311.815 | 0.29 | | ^1A2 | 2 | 0.8409358 | 22.88303 | 184564.064 | 96.60 | | ^1A2 | 3 | 0.8441998 | 22.97184 | 185280.428 | 96.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5627699 | 15.31375 | 123513.722 | 0.74 | | ^3A2 | 2 | 0.8055883 | 21.92117 | 176806.203 | 99.23 | | ^3A2 | 3 | 0.8436021 | 22.95558 | 185149.259 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8337726003 2 ^1A1 -459.6254820547 3 ^1A1 -459.5242388476 1 ^3A1 -459.9873210880 2 ^3A1 -459.5918388331 3 ^3A1 -459.5413248708 1 ^1B1 -460.0313963679 2 ^1B1 -459.6054200236 3 ^1B1 -459.5831856830 1 ^3B1 -460.0498074852 2 ^3B1 -459.6430738346 3 ^3B1 -459.6104519363 1 ^1B2 -460.0313963679 2 ^1B2 -459.6054200236 3 ^1B2 -459.5831856830 1 ^3B2 -460.0498074852 2 ^3B2 -459.6430738346 3 ^3B2 -459.6104519363 1 ^1A2 -459.6240006622 2 ^1A2 -459.3995909014 3 ^1A2 -459.3963269070 1 ^3A2 -459.6777567323 2 ^3A2 -459.4349383205 3 ^3A2 -459.3969245608 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 431.014 132.233 Date and time (Linux) : Thu Jan 16 08:22:40 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 11 seconds Total wall time used in DALTON: 2 minutes 12 seconds Date and time (Linux) : Thu Jan 16 08:22:40 2020 Host name : nazare094.cluster