************************************************************************ *************** 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 08:15:56 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 1.900 ******************************************************************* *********** 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 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.94194559 -2.39418673 -7.98614729 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 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 08:15:56 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 -459.856389576 1.48D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002125 @ MULPOP H 0.13; Cl -0.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.997878715 2.94D-01 -1.41D-01 5 2 2 0 Virial theorem: -V/T = 1.998024 @ MULPOP H -0.04; Cl 0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.006268622 7.96D-02 -8.39D-03 5 2 2 0 Virial theorem: -V/T = 1.998723 @ MULPOP H -0.02; Cl 0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.006996186 1.58D-02 -7.28D-04 5 2 2 0 Virial theorem: -V/T = 1.998558 @ MULPOP H -0.00; Cl 0.00; ----------------------------------------------------------------------------- @ 5 -460.007034964 1.72D-03 -3.88D-05 5 2 2 0 Virial theorem: -V/T = 1.998558 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 6 -460.007035338 2.16D-04 -3.74D-07 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 7 -460.007035344 5.28D-05 -6.10D-09 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 8 -460.007035344 1.20D-05 -3.77D-10 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 9 -460.007035344 7.59D-07 -1.71D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.007035344200 7.59D-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 -104.83034889 -10.56539704 -8.03646148 -1.18485848 -0.67186636 0.20007702 0.48328644 0.73642572 0.97498498 1.01727144 1.55985097 3.11804021 3.32926695 2 B1 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302 3 B2 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302 4 A2 0.97498498 E(LUMO) : 0.20007702 au (symmetry 1) - E(HOMO) : -0.47953224 au (symmetry 3) ------------------------------------------ gap : 0.67960926 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.007035344200 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.954403765253 @ Final gradient norm: 0.000000759445 Date and time (Linux) : Thu Jan 16 08:15:56 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 0.0007 -0.0034 0.5245 -0.6575 -0.0755 1.3994 2 H :s -0.0001 -0.0021 0.0025 -0.2464 0.2711 -2.1125 -0.8007 3 H :pz -0.0000 0.0002 -0.0008 0.0560 -0.0333 -0.0115 -0.1373 4 Cl :s 1.0000 -0.0001 0.0000 -0.0021 -0.0016 -0.0256 0.0261 5 Cl :s 0.0001 -1.0022 0.0069 -0.0208 -0.0037 -0.1488 0.1649 6 Cl :s 0.0007 -0.0115 -0.0036 0.8577 0.3707 0.0603 0.1978 7 Cl :s 0.0003 0.0017 0.0009 -0.0914 0.2032 1.5797 -0.7062 8 Cl :pz -0.0001 0.0075 0.9999 0.0260 -0.0227 0.0039 -0.0630 9 Cl :pz 0.0000 0.0025 0.0003 -0.1471 0.7623 -0.2704 -0.2443 10 Cl :pz -0.0001 -0.0024 -0.0014 0.0746 -0.1303 -0.7803 1.0910 11 Cl :dxx -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971 12 Cl :dyy -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971 13 Cl :dzz -0.0003 0.0023 0.0002 0.0084 -0.0356 -0.0319 0.2654 Orbital 8 9 10 11 12 13 1 H :s 0.0183 0.0000 0.1588 1.7990 3.9537 -2.6876 2 H :s 0.0009 0.0000 -2.0843 -0.8456 -1.2976 1.9623 3 H :pz -0.1711 -0.0000 -0.2649 -0.5583 1.8922 -1.0485 4 Cl :s 0.1155 0.0000 -0.1933 0.0737 -0.0871 0.0846 5 Cl :s 0.7388 0.0000 -1.2688 0.4765 -0.8533 -0.0229 6 Cl :s 1.7059 -0.0000 -2.9411 0.8687 -2.8371 -2.2548 7 Cl :s -2.5024 -0.0000 5.3924 -1.6498 -0.3869 -1.2833 8 Cl :pz 0.1037 -0.0000 0.0858 -0.0783 0.5462 -0.3570 9 Cl :pz 1.2385 0.0000 0.9492 -0.1599 2.7967 -1.9076 10 Cl :pz -1.3827 0.0000 -1.9250 0.7949 -0.8220 1.1258 11 Cl :dxx 0.0799 -0.5000 -0.2489 0.3374 0.6432 0.9081 12 Cl :dyy 0.0799 0.5000 -0.2489 0.3374 0.6432 0.9081 13 Cl :dzz 0.3283 0.0000 -0.0463 -0.4426 -0.4209 1.5220 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0316 0.1139 -0.2833 1.2120 2 Cl :px 1.0000 0.0019 0.1835 0.0469 -0.0582 3 Cl :px -0.0019 -0.9689 1.7386 0.4486 -0.4372 4 Cl :px 0.0002 -0.0220 -2.0390 -0.3548 0.0018 5 Cl :dxz -0.0003 0.0201 -0.1110 0.8179 0.8297 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0316 0.1139 -0.2833 1.2120 2 Cl :py 1.0000 0.0019 0.1835 0.0469 -0.0582 3 Cl :py -0.0019 -0.9689 1.7386 0.4486 -0.4372 4 Cl :py 0.0002 -0.0220 -2.0390 -0.3548 0.0018 5 Cl :dyz -0.0003 0.0201 -0.1110 0.8179 0.8297 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 08:15:56 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 : -460.1614564028539007 Iter. 1: Coupled cluster CC2 energy : -460.1614560485820675 Iter. 2: Coupled cluster CC2 energy : -460.1618216372008305 Iter. 3: Coupled cluster CC2 energy : -460.1618269712532197 Iter. 4: Coupled cluster CC2 energy : -460.1618234756450647 Iter. 5: Coupled cluster CC2 energy : -460.1618234834849090 CC2 energy converged to within 0.10D-07 is -460.161823483485 Final 2-norm of the CC vector function: 1.69212768D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total MP2 energy: -460.1614564029 Total CC2 energy: -460.1618234835 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5743052245 15.6276401165 2 0.8099251080 22.0391832957 3 0.8554434393 23.2778000969 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.587518259025899 @@ 1 2 -459.351898375462952 @@ 1 3 -459.306380044175398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3502 % Double Excitation Contribution : 2.6498 % ||T1||/||T2|| : 6.0613 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 | | 0.979936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.044052 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.041316 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.061635 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.039652 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042884 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.035559 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.039652 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042884 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.035559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8796 % Double Excitation Contribution : 2.1204 % ||T1||/||T2|| : 6.7942 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 | | 0.912259 | | 2 2 | 2 2 | 45 | | 0.228398 | | 3 3 | 2 2 | 51 | | 0.228399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.038718 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.037728 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040011 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7105 % Double Excitation Contribution : 1.2895 % ||T1||/||T2|| : 8.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.701344 | | 3 3 | 1 2 | 50 | | -0.701343 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027183 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022711 -------------------------- 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. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5294351423 14.4066630708 2 0.7063227524 19.2200197919 3 0.7626736907 20.7534068234 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.632388341205171 @@ 1 2 -459.455500731082623 @@ 1 3 -459.399149792822698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3196 % Double Excitation Contribution (+/-): 0.1822 % / 0.4982 % ||T1||/||T2|| : 12.0817 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 | | 0.955340 | | 1 1 | 2 5 | 34 | | -0.236313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019930 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019803 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018600 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.017601 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.018903 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018600 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.017601 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.018903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5085 % Double Excitation Contribution (+/-): 0.1132 % / 0.3783 % ||T1||/||T2|| : 14.2286 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 | | 0.241468 | | 1 1 | 2 5 | 34 | | 0.931888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016969 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014407 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017978 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7737 % Double Excitation Contribution (+/-): 0.0770 % / 0.1493 % ||T1||/||T2|| : 20.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | -0.210394 | | 2 2 | 1 2 | 44 | | 0.668952 | | 3 3 | 1 2 | 50 | | 0.668965 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010611 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010611 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010422 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010613 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199774 Printed all double excitations greater than 0.009515 ******************************************************************************* -------------------------- 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 0.3902255271 10.6185767454 2 0.6120051101 16.6535061901 3 0.8399018705 22.8548924957 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.771597956423648 @@ 2 2 -459.549818373357084 @@ 2 3 -459.321921613025722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8417 % Double Excitation Contribution : 2.1583 % ||T1||/||T2|| : 6.7330 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 | | 0.980789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.035226 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040130 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048692 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029659 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042001 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.039094 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.031099 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.031099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2591 % Double Excitation Contribution : 1.7409 % ||T1||/||T2|| : 7.5129 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 | | 0.975201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.032516 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047596 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.030495 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9193 % Double Excitation Contribution : 2.0807 % ||T1||/||T2|| : 6.8600 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 | | 0.981951 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042456 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.038271 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.031336 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029046 | | 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029823 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028849 ******************************************************************************* -------------------------- 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 0.3704826889 10.0813467902 2 0.5673827091 15.4392688916 3 0.8120441032 22.0968440881 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.791340794605787 @@ 2 2 -459.594440774378882 @@ 2 3 -459.349779380267819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.1797 % / 0.4698 % ||T1||/||T2|| : 12.3676 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 | | 0.975186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.017548 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019201 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025066 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018981 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5492 % Double Excitation Contribution (+/-): 0.1074 % / 0.3434 % ||T1||/||T2|| : 14.8598 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 | | 0.970200 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014737 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4616 % Double Excitation Contribution (+/-): 0.1318 % / 0.4065 % ||T1||/||T2|| : 13.5921 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 | | 0.976834 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014675 ******************************************************************************* -------------------------- 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 0.3902255271 10.6185767454 2 0.6120051101 16.6535061901 3 0.8399018705 22.8548924957 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.771597956423591 @@ 3 2 -459.549818373357084 @@ 3 3 -459.321921613025722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8417 % Double Excitation Contribution : 2.1583 % ||T1||/||T2|| : 6.7330 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 | | 0.980789 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.031099 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.039094 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.035226 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040130 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042001 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048692 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029659 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.031099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2591 % Double Excitation Contribution : 1.7409 % ||T1||/||T2|| : 7.5129 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 | | 0.975201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.030495 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.032516 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047596 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9193 % Double Excitation Contribution : 2.0807 % ||T1||/||T2|| : 6.8600 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 | | 0.981951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029823 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.038271 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.031336 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.042456 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029046 | | 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028849 ******************************************************************************* -------------------------- 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 0.3704826889 10.0813467902 2 0.5673827091 15.4392688916 3 0.8120441032 22.0968440881 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.791340794605787 @@ 3 2 -459.594440774378882 @@ 3 3 -459.349779380267819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.1797 % / 0.4698 % ||T1||/||T2|| : 12.3676 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 | | 0.975186 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.017548 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019201 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020117 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025066 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5492 % Double Excitation Contribution (+/-): 0.1074 % / 0.3434 % ||T1||/||T2|| : 14.8598 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 | | 0.970200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014737 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4616 % Double Excitation Contribution (+/-): 0.1318 % / 0.4065 % ||T1||/||T2|| : 13.5921 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 | | 0.976834 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.020920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014675 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8547664329 23.2593778162 2 0.8554435171 23.2778022128 3 0.9209963982 25.0615868485 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.307057050555727 @@ 4 2 -459.306379966418945 @@ 4 3 -459.240827085246508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5572 % Double Excitation Contribution : 1.4428 % ||T1||/||T2|| : 8.2649 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 | | 0.699639 | | 3 2 | 1 2 | 9 | | -0.699634 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027128 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027128 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027128 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5563 % Double Excitation Contribution : 1.4437 % ||T1||/||T2|| : 8.2622 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 | | 0.700781 | | 3 2 | 1 2 | 9 | | 0.700809 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.027162 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6444 % Double Excitation Contribution : 1.3556 % ||T1||/||T2|| : 8.5305 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 | | 0.700001 | | 3 2 | 2 2 | 10 | | -0.699991 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028706 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028706 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028706 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023286 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8172167354 22.2375985693 2 0.8575011544 23.3337933727 3 0.8816147334 23.9899572363 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.344606748101569 @@ 4 2 -459.304322329092656 @@ 4 3 -459.280208750065015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6229 % Double Excitation Contribution (+/-): 0.0926 % / 0.2844 % ||T1||/||T2|| : 16.2542 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 | | 0.703149 | | 3 2 | 1 2 | 9 | | 0.703149 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012812 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5711 % Double Excitation Contribution (+/-): 0.0896 % / 0.3392 % ||T1||/||T2|| : 15.2371 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 | | 0.703587 | | 3 2 | 1 2 | 9 | | -0.703586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009984 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002925 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002925 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004247 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005517 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004247 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002784 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005646 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002714 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005517 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009614 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005646 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002714 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.005383 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008532 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007972 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004358 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.002928 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005684 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007972 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.003437 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005308 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003131 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005308 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006306 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005028 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003322 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005387 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003322 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005684 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007972 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005308 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003322 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005383 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006306 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.003437 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005028 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007972 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005308 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003322 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004358 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005387 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.002928 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003131 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005016 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004695 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005558 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005227 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010122 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002662 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008881 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004036 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005016 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005016 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010654 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008881 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003330 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007890 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003794 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004077 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004036 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004734 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003329 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004731 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004696 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003736 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004696 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005015 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004695 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010122 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005227 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005558 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003829 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007685 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007890 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003736 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005227 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005227 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003794 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003003 | | 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | 0.002666 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007969 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004798 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003535 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005684 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007969 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003552 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010612 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003563 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004548 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005100 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004799 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003621 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005947 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004386 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003530 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006649 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003822 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007969 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004798 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.002627 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004778 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005390 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.002627 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004778 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003535 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005684 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007969 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003552 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003621 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004548 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005100 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004798 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010612 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005390 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006649 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003822 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005947 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004386 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003530 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.002620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7052 % Double Excitation Contribution (+/-): 0.0650 % / 0.2299 % ||T1||/||T2|| : 18.3891 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 | | 0.700381 | | 3 2 | 2 2 | 10 | | 0.700387 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013569 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010860 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 : -460.1618234834849090 Iter. 1: Coupled cluster CCSD energy : -460.1734910769077942 Iter. 2: Coupled cluster CCSD energy : -460.1759443290620766 Iter. 3: Coupled cluster CCSD energy : -460.1760317451229980 Iter. 4: Coupled cluster CCSD energy : -460.1760325123958637 Iter. 5: Coupled cluster CCSD energy : -460.1760295141199890 Iter. 6: Coupled cluster CCSD energy : -460.1760302969464078 Iter. 7: Coupled cluster CCSD energy : -460.1760302889077252 CCSD energy converged to within 0.10D-07 is -460.176030288908 Final 2-norm of the CC vector function: 3.90596757D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1618234835 Total CCSD energy: -460.1760302889 +--------------------------------------------+ ! 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 0.5678651868 15.4523977787 2 0.8010280486 21.7970819932 3 0.8496208769 23.1193601129 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.608165102063424 @@ 1 2 -459.375002240316064 @@ 1 3 -459.326409412051873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8674 % Double Excitation Contribution : 4.1326 % ||T1||/||T2|| : 4.8164 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 | | 0.972441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051570 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.048597 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.076520 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044262 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.044593 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046985 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044262 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.044593 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9506 % Double Excitation Contribution : 4.0494 % ||T1||/||T2|| : 4.8677 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 | | 0.900707 | | 2 2 | 2 2 | 45 | | 0.224735 | | 3 3 | 2 2 | 51 | | 0.224735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.048589 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.055021 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046403 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2545 % Double Excitation Contribution : 2.7455 % ||T1||/||T2|| : 5.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.696450 | | 3 3 | 1 2 | 50 | | -0.696450 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.043002 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.034037 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.043002 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033139 -------------------------- 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 0.5245921666 14.2748789977 2 0.7012073300 19.0808220670 3 0.7610167888 20.7083202316 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.651438122352772 @@ 1 2 -459.474822958924449 @@ 1 3 -459.415013500060184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.1865 % / 0.8017 % ||T1||/||T2|| : 10.0095 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 | | 0.954914 | | 1 1 | 2 5 | 34 | | -0.233865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.023655 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024509 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021337 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020720 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.020960 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021337 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020720 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.020960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2055 % Double Excitation Contribution (+/-): 0.1201 % / 0.6744 % ||T1||/||T2|| : 11.1744 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 | | 0.238149 | | 1 1 | 2 5 | 34 | | 0.933675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022648 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019000 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022515 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6329 % Double Excitation Contribution (+/-): 0.1054 % / 0.2617 % ||T1||/||T2|| : 16.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | -0.202924 | | 2 2 | 1 2 | 44 | | 0.668962 | | 3 3 | 1 2 | 50 | | 0.668964 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012311 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013163 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013163 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013163 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012117 ******************************************************************************* -------------------------- 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 0.3873454315 10.5402053592 2 0.6076593268 16.5352514097 3 0.8303085883 22.5938460091 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.788684857382350 @@ 2 2 -459.568370962129620 @@ 2 3 -459.345721700607101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution : 3.0604 % ||T1||/||T2|| : 5.6281 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 | | 0.976023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040598 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042521 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057842 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.044312 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.053375 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037157 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1540 % Double Excitation Contribution : 2.8460 % ||T1||/||T2|| : 5.8427 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 | | 0.969679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.044087 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066134 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036328 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9239 % Double Excitation Contribution : 4.0761 % ||T1||/||T2|| : 4.8511 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 | | 0.971869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.040708 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.057612 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054657 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040379 ******************************************************************************* -------------------------- 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 0.3682830526 10.0214916413 2 0.5645328911 15.3617213980 3 0.8044027107 21.8889112192 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.807747236343857 @@ 2 2 -459.611497397839969 @@ 2 3 -459.371627578250411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.1743 % / 0.6659 % ||T1||/||T2|| : 10.8631 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 | | 0.974262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020966 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020844 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029720 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018368 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.1040 % / 0.5526 % ||T1||/||T2|| : 12.3003 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 | | 0.969653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016806 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018915 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1443 % / 0.8457 % ||T1||/||T2|| : 10.0003 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 | | 0.976169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.023332 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021231 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019900 ******************************************************************************* -------------------------- 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 0.3873454315 10.5402053592 2 0.6076593268 16.5352514097 3 0.8303085883 22.5938460091 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.788684857382350 @@ 3 2 -459.568370962129620 @@ 3 3 -459.345721700607101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution : 3.0604 % ||T1||/||T2|| : 5.6281 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 | | 0.976023 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037157 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.053375 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040598 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042521 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.044312 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057842 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1540 % Double Excitation Contribution : 2.8460 % ||T1||/||T2|| : 5.8427 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 | | 0.969679 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036328 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.044087 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066134 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9239 % Double Excitation Contribution : 4.0761 % ||T1||/||T2|| : 4.8511 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 | | 0.971869 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.040708 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054657 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045497 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.057612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040379 ******************************************************************************* -------------------------- 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 0.3682830526 10.0214916413 2 0.5645328911 15.3617213980 3 0.8044027107 21.8889112192 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.807747236343857 @@ 3 2 -459.611497397839969 @@ 3 3 -459.371627578250411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.1743 % / 0.6659 % ||T1||/||T2|| : 10.8631 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 | | 0.974262 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020966 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020844 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021779 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029720 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.1040 % / 0.5526 % ||T1||/||T2|| : 12.3003 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 | | 0.969653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018915 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016806 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1443 % / 0.8457 % ||T1||/||T2|| : 10.0003 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 | | 0.976169 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.023332 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021231 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.030819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019900 ******************************************************************************* -------------------------- 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 0.8478100150 23.0700840549 2 0.8496206825 23.1193548243 3 0.9154110865 24.9096027852 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.328220273919385 @@ 4 2 -459.326409606403899 @@ 4 3 -459.260619202394764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0710 % Double Excitation Contribution : 2.9290 % ||T1||/||T2|| : 5.7569 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 | | 0.694732 | | 3 2 | 1 2 | 9 | | -0.694732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023627 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013242 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013242 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017116 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008727 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023627 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017116 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008727 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015629 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033697 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033697 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007071 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018661 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018661 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016750 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012641 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012670 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033697 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018661 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016750 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015629 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007071 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012641 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033697 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018661 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012670 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034162 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.014610 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014756 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027254 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010093 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014281 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034162 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034162 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014281 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.014610 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008447 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.014610 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014756 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014756 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034162 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.014610 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014756 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027254 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010093 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008447 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027254 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027254 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010093 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010093 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024633 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016386 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024633 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021557 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008290 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014520 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.006853 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012814 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016386 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021557 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007356 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007301 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014520 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024633 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016386 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.006943 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.006943 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024633 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021557 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012814 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016386 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021557 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008290 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014520 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007356 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007301 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014520 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.006853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.006846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9066 % Double Excitation Contribution : 3.0934 % ||T1||/||T2|| : 5.5971 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 | | 0.695203 | | 3 2 | 1 2 | 9 | | 0.695203 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042926 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4392 % Double Excitation Contribution : 2.5608 % ||T1||/||T2|| : 6.1685 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 | | 0.696169 | | 3 2 | 2 2 | 10 | | -0.696169 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036068 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036068 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036068 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032005 ******************************************************************************* -------------------------- 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 0.8129707178 22.1220585547 2 0.8488537514 23.0984855684 3 0.8779126845 23.8892193619 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.363059571062138 @@ 4 2 -459.327176537472553 @@ 4 3 -459.298117604364677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3504 % Double Excitation Contribution (+/-): 0.0989 % / 0.5507 % ||T1||/||T2|| : 12.3669 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 | | 0.702306 | | 3 2 | 1 2 | 9 | | 0.702306 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.016304 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.016304 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017193 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9947 % Double Excitation Contribution (+/-): 0.1305 % / 0.8748 % ||T1||/||T2|| : 9.9234 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 | | 0.702129 | | 3 2 | 1 2 | 9 | | -0.702129 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020702 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.026977 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.026977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.0705 % / 0.4644 % ||T1||/||T2|| : 13.6364 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 | | 0.700045 | | 3 2 | 2 2 | 10 | | 0.700045 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018759 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014627 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 : -460.1760302889077252 Iter. 1: Coupled cluster CC3 energy : -460.1782062900866208 Iter. 2: Coupled cluster CC3 energy : -460.1783440446527038 Iter. 3: Coupled cluster CC3 energy : -460.1783701067395782 Iter. 4: Coupled cluster CC3 energy : -460.1783699922823985 Iter. 5: Coupled cluster CC3 energy : -460.1783697170435516 Iter. 6: Coupled cluster CC3 energy : -460.1783696518203897 Iter. 7: Coupled cluster CC3 energy : -460.1783696175741056 Iter. 8: Coupled cluster CC3 energy : -460.1783696188027193 CC3 energy converged to within 0.10D-07 is -460.178369618803 Final 2-norm of the CC vector function: 1.07741387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1760302889 Total CC3 energy: -460.1783696188 +--------------------------------------------+ ! 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= 0.849621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5664486698 15.4138523897 2 0.7993066237 21.7502396386 3 0.8469541761 23.0467954934 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.611920948983368 @@ 1 2 -459.379062995120535 @@ 1 3 -459.331415442729792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5014 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 | | 0.969445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5287 % Double Excitation Contribution : 4.4713 % ||T1||/||T2|| : 4.6222 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 | | 0.898005 | | 2 2 | 2 2 | 45 | | 0.223546 | | 3 3 | 2 2 | 51 | | 0.223546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2712 % Double Excitation Contribution : 3.7288 % ||T1||/||T2|| : 5.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.692711 | | 3 3 | 1 2 | 50 | | -0.692711 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038620 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= 0.846954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566449 15.413868 2 0.799308 21.750288 3 0.846957 23.046870 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.331412696240932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5014 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 | | 0.969445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5287 % Double Excitation Contribution : 4.4713 % ||T1||/||T2|| : 4.6222 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 | | 0.898005 | | 2 2 | 2 2 | 45 | | 0.223546 | | 3 3 | 2 2 | 51 | | 0.223546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2712 % Double Excitation Contribution : 3.7288 % ||T1||/||T2|| : 5.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.692711 | | 3 3 | 1 2 | 50 | | -0.692711 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038620 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= 0.799308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566483 15.414789 2 0.799348 21.751370 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.379021467198129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3077 % Double Excitation Contribution : 4.6923 % ||T1||/||T2|| : 4.5068 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 | | 0.969500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054666 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055980 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081110 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046377 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048659 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050355 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046377 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048659 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5339 % Double Excitation Contribution : 4.4661 % ||T1||/||T2|| : 4.6250 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 | | 0.898031 | | 2 2 | 2 2 | 45 | | 0.223552 | | 3 3 | 2 2 | 51 | | 0.223552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050413 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057671 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048097 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042266 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566631 15.418821 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566631 15.418820 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.611738380290490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3539 % Double Excitation Contribution : 4.6461 % ||T1||/||T2|| : 4.5303 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 | | 0.969743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054431 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055291 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.080799 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046226 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048333 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050094 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046226 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048333 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043110 -------------------------- 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= 0.761017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237664151 14.2524091585 2 0.7002199196 19.0539532636 3 0.7594393315 20.6653954330 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.654603203668557 @@ 1 2 -459.478149699205744 @@ 1 3 -459.418930287324429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.2052 % / 0.8934 % ||T1||/||T2|| : 9.4882 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 | | 0.954401 | | 1 1 | 2 5 | 34 | | -0.233363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1362 % Double Excitation Contribution (+/-): 0.1295 % / 0.7343 % ||T1||/||T2|| : 10.7132 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 | | 0.236424 | | 1 1 | 2 5 | 34 | | 0.933274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023238 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6100 % Double Excitation Contribution (+/-): 0.1107 % / 0.2793 % ||T1||/||T2|| : 15.9818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | -0.201593 | | 2 2 | 1 2 | 44 | | 0.669254 | | 3 3 | 1 2 | 50 | | 0.669255 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012490 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= 0.759439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523766 14.252396 2 0.700220 19.053958 3 0.759440 20.665416 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.418929514981471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.2052 % / 0.8934 % ||T1||/||T2|| : 9.4882 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 | | 0.954401 | | 1 1 | 2 5 | 34 | | -0.233362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1362 % Double Excitation Contribution (+/-): 0.1295 % / 0.7343 % ||T1||/||T2|| : 10.7132 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 | | 0.236422 | | 1 1 | 2 5 | 34 | | 0.933275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023239 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6100 % Double Excitation Contribution (+/-): 0.1107 % / 0.2793 % ||T1||/||T2|| : 15.9818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | -0.201592 | | 2 2 | 1 2 | 44 | | 0.669254 | | 3 3 | 1 2 | 50 | | 0.669255 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012490 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= 0.700220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523791 14.253081 2 0.700252 19.054818 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.478117923477157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.2048 % / 0.8918 % ||T1||/||T2|| : 9.4968 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 | | 0.954414 | | 1 1 | 2 5 | 34 | | -0.233361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025112 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025953 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022234 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022313 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022411 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022234 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022313 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1374 % Double Excitation Contribution (+/-): 0.1293 % / 0.7333 % ||T1||/||T2|| : 10.7207 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 | | 0.236446 | | 1 1 | 2 5 | 34 | | 0.933279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023515 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019787 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023226 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018575 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523871 14.255258 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.654498513690498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9099 % Double Excitation Contribution (+/-): 0.2038 % / 0.8864 % ||T1||/||T2|| : 9.5253 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 | | 0.954454 | | 1 1 | 2 5 | 34 | | -0.233340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025024 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025874 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022187 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022212 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022327 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022187 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022212 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 ******************************************************************************* -------------------------- 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= 0.830309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3860453001 10.5048269829 2 0.6056717423 16.4811664853 3 0.8286276965 22.5481066165 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.792324318725434 @@ 2 2 -459.572697876487268 @@ 2 3 -459.349741922301973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5804 % Double Excitation Contribution : 3.4196 % ||T1||/||T2|| : 5.3145 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 | | 0.973919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.968517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | | 0.969084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 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= 0.828628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386046 10.504844 2 0.605673 16.481202 3 0.828629 22.548135 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.349740885498193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5804 % Double Excitation Contribution : 3.4196 % ||T1||/||T2|| : 5.3144 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 | | 0.973919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.968517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | | 0.969084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 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= 0.605673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386173 10.508293 2 0.605859 16.486259 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= 0.605859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386173 10.508291 2 0.605859 16.486256 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.572510848274362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution : 3.3918 % ||T1||/||T2|| : 5.3370 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 | | 0.974080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047148 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045480 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060797 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047476 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056862 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037936 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9409 % Double Excitation Contribution : 3.0591 % ||T1||/||T2|| : 5.6293 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 | | 0.968606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045707 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069135 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036895 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034981 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386287 10.511403 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386287 10.511402 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.792082697487501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6315 % Double Excitation Contribution : 3.3685 % ||T1||/||T2|| : 5.3560 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 | | 0.974213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.046628 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045297 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060580 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047241 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056626 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037882 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036707 ******************************************************************************* -------------------------- 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= 0.804403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3672392893 9.9930893994 2 0.5629985098 15.3199687598 3 0.8029098306 21.8482878862 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.811130329457399 @@ 2 2 -459.615371109003149 @@ 2 3 -459.375459788210890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0637 % Double Excitation Contribution (+/-): 0.1942 % / 0.7420 % ||T1||/||T2|| : 10.2863 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 | | 0.973392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1151 % / 0.6027 % ||T1||/||T2|| : 11.7607 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 | | 0.969414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8540 % Double Excitation Contribution (+/-): 0.1542 % / 0.9918 % ||T1||/||T2|| : 9.2875 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 | | 0.975155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 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= 0.802910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367239 9.993083 2 0.562999 15.319984 3 0.802910 21.848293 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.375459581960342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0637 % Double Excitation Contribution (+/-): 0.1942 % / 0.7420 % ||T1||/||T2|| : 10.2863 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 | | 0.973392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1151 % / 0.6027 % ||T1||/||T2|| : 11.7607 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 | | 0.969414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8540 % Double Excitation Contribution (+/-): 0.1542 % / 0.9918 % ||T1||/||T2|| : 9.2875 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 | | 0.975155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 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= 0.562999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367359 9.996348 2 0.563170 15.324632 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= 0.563170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367359 9.996348 2 0.563170 15.324631 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.615199783278342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.1926 % / 0.7358 % ||T1||/||T2|| : 10.3302 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 | | 0.973467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024150 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022305 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031359 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019786 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2872 % Double Excitation Contribution (+/-): 0.1141 % / 0.5987 % ||T1||/||T2|| : 11.8021 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 | | 0.969453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017459 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019201 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016886 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367449 9.998792 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.810920767908328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0771 % Double Excitation Contribution (+/-): 0.1915 % / 0.7314 % ||T1||/||T2|| : 10.3612 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 | | 0.973517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.023914 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022229 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031253 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019691 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019213 ******************************************************************************* -------------------------- 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= 0.830309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3860453001 10.5048269829 2 0.6056717423 16.4811664853 3 0.8286276965 22.5481066165 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.792324318725434 @@ 3 2 -459.572697876487268 @@ 3 3 -459.349741922301973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5804 % Double Excitation Contribution : 3.4196 % ||T1||/||T2|| : 5.3145 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 | | 0.973919 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.968517 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | | 0.969084 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 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= 0.828628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386046 10.504844 2 0.605673 16.481202 3 0.828629 22.548135 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.349740885498193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5804 % Double Excitation Contribution : 3.4196 % ||T1||/||T2|| : 5.3144 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 | | 0.973919 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.968517 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | | 0.969084 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042819 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= 0.605673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386173 10.508293 2 0.605859 16.486259 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= 0.605859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386173 10.508291 2 0.605859 16.486256 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.572510848274419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution : 3.3918 % ||T1||/||T2|| : 5.3370 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 | | 0.974080 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037936 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056862 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047148 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045480 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047476 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060797 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9409 % Double Excitation Contribution : 3.0591 % ||T1||/||T2|| : 5.6293 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 | | 0.968606 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036895 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045707 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069135 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034981 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386287 10.511403 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386287 10.511402 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.792082697487501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6315 % Double Excitation Contribution : 3.3685 % ||T1||/||T2|| : 5.3560 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 | | 0.974213 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037882 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056626 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.046628 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045297 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047241 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060580 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036707 ******************************************************************************* -------------------------- 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= 0.804403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3672392893 9.9930893994 2 0.5629985098 15.3199687598 3 0.8029098306 21.8482878862 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.811130329457399 @@ 3 2 -459.615371109003149 @@ 3 3 -459.375459788210890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0637 % Double Excitation Contribution (+/-): 0.1942 % / 0.7420 % ||T1||/||T2|| : 10.2863 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 | | 0.973392 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1151 % / 0.6027 % ||T1||/||T2|| : 11.7607 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 | | 0.969414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8540 % Double Excitation Contribution (+/-): 0.1542 % / 0.9918 % ||T1||/||T2|| : 9.2875 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 | | 0.975155 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 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= 0.802910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367239 9.993083 2 0.562999 15.319984 3 0.802910 21.848293 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.375459581960342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0637 % Double Excitation Contribution (+/-): 0.1942 % / 0.7420 % ||T1||/||T2|| : 10.2863 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 | | 0.973392 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1151 % / 0.6027 % ||T1||/||T2|| : 11.7607 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 | | 0.969414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8540 % Double Excitation Contribution (+/-): 0.1542 % / 0.9918 % ||T1||/||T2|| : 9.2875 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 | | 0.975155 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 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= 0.562999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367359 9.996348 2 0.563170 15.324632 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= 0.563170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367359 9.996348 2 0.563170 15.324631 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.615199783278342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.1926 % / 0.7358 % ||T1||/||T2|| : 10.3302 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 | | 0.973467 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024150 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022305 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023301 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031359 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2872 % Double Excitation Contribution (+/-): 0.1141 % / 0.5987 % ||T1||/||T2|| : 11.8021 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 | | 0.969453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019201 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017459 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016886 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367449 9.998792 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.810920767908328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0771 % Double Excitation Contribution (+/-): 0.1915 % / 0.7314 % ||T1||/||T2|| : 10.3612 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 | | 0.973517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.023914 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022229 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023205 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031253 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019213 ******************************************************************************* -------------------------- 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= 0.915411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8456399870 23.0110345885 2 0.8468732667 23.0445938363 3 0.9133077844 24.8523690242 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.332729631841403 @@ 4 2 -459.331496352141301 @@ 4 3 -459.265061834369533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8830 % Double Excitation Contribution : 3.1170 % ||T1||/||T2|| : 5.5752 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 | | 0.693941 | | 3 2 | 1 2 | 9 | | -0.693941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6786 % Double Excitation Contribution : 4.3214 % ||T1||/||T2|| : 4.7054 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 | | 0.690567 | | 3 2 | 1 2 | 9 | | 0.690567 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution : 2.6808 % ||T1||/||T2|| : 6.0251 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 | | 0.695532 | | 3 2 | 2 2 | 10 | | -0.695532 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032746 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= 0.913308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845642 23.011078 2 0.846876 23.044662 3 0.913310 24.852417 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.265060078497129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8830 % Double Excitation Contribution : 3.1170 % ||T1||/||T2|| : 5.5752 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 | | 0.693942 | | 3 2 | 1 2 | 9 | | -0.693942 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6786 % Double Excitation Contribution : 4.3214 % ||T1||/||T2|| : 4.7054 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 | | 0.690567 | | 3 2 | 1 2 | 9 | | 0.690567 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution : 2.6808 % ||T1||/||T2|| : 6.0251 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 | | 0.695532 | | 3 2 | 2 2 | 10 | | -0.695532 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032746 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= 0.846876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845695 23.012525 2 0.846957 23.046885 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.331412164050732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8871 % Double Excitation Contribution : 3.1129 % ||T1||/||T2|| : 5.5789 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 | | 0.693957 | | 3 2 | 1 2 | 9 | | -0.693957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.007057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7472 % Double Excitation Contribution : 4.2528 % ||T1||/||T2|| : 4.7449 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 | | 0.690820 | | 3 2 | 1 2 | 9 | | 0.690820 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.066983 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.068351 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.068351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041245 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.845695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845696 23.012548 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.332674011649544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8871 % Double Excitation Contribution : 3.1129 % ||T1||/||T2|| : 5.5789 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 | | 0.693957 | | 3 2 | 1 2 | 9 | | -0.693957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.007057 ******************************************************************************* -------------------------- 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= 0.877913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8107512099 22.0616626703 2 0.8453580433 23.0033625107 3 0.8733122816 23.7640360298 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.367618408938597 @@ 4 2 -459.333011575521539 @@ 4 3 -459.305057337207643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.1018 % / 0.5991 % ||T1||/||T2|| : 11.9026 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 | | 0.702024 | | 3 2 | 1 2 | 9 | | 0.702024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0828 % Double Excitation Contribution (+/-): 0.1250 % / 2.7922 % ||T1||/||T2|| : 5.7689 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 | | 0.694629 | | 3 2 | 1 2 | 9 | | -0.694629 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102990 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067287 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1344 % Double Excitation Contribution (+/-): 1.8708 % / 70.9948 % ||T1||/||T2|| : 0.6102 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 | | 0.359674 | | 3 2 | 1 2 | 9 | | -0.359674 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.706861 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283205 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.104181 Printed all double excitations greater than 0.170723 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= 0.873312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810754 22.061736 2 0.845371 23.003705 3 0.873472 23.768370 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= 0.873472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810754 22.061734 2 0.845370 23.003693 3 0.873466 23.768222 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.304903493917720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.1018 % / 0.5991 % ||T1||/||T2|| : 11.9026 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 | | 0.702024 | | 3 2 | 1 2 | 9 | | 0.702024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1029 % Double Excitation Contribution (+/-): 0.1252 % / 2.7719 % ||T1||/||T2|| : 5.7894 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 | | 0.694707 | | 3 2 | 1 2 | 9 | | -0.694707 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102375 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067044 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9650 % Double Excitation Contribution (+/-): 1.8739 % / 71.1611 % ||T1||/||T2|| : 0.6076 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 | | 0.358426 | | 3 2 | 1 2 | 9 | | -0.358426 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.707526 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283733 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.103856 Printed all double excitations greater than 0.170921 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= 0.845370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810770 22.062178 2 0.845457 23.006043 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.332913078601791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.1018 % / 0.5991 % ||T1||/||T2|| : 11.9026 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 | | 0.702024 | | 3 2 | 1 2 | 9 | | 0.702024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2236 % Double Excitation Contribution (+/-): 0.1261 % / 2.6503 % ||T1||/||T2|| : 5.9175 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 | | 0.695159 | | 3 2 | 1 2 | 9 | | -0.695159 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.098681 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.065522 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.065522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810808 22.063199 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.367561940905944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3001 % Double Excitation Contribution (+/-): 0.1017 % / 0.5982 % ||T1||/||T2|| : 11.9110 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 | | 0.702027 | | 3 2 | 1 2 | 9 | | 0.702027 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018499 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016732 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0070353442 Total MP2 energy: -460.1614564029 Total CC2 energy: -460.1618234835 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5743052 | 15.62764 | 126045.426 | 97.35 | | ^1A1 | 2 | 0.8099251 | 22.03918 | 177758.013 | 97.88 | | ^1A1 | 3 | 0.8554434 | 23.27780 | 187748.132 | 98.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5294351 | 14.40666 | 116197.582 | 99.32 | | ^3A1 | 2 | 0.7063228 | 19.22002 | 155019.924 | 99.51 | | ^3A1 | 3 | 0.7626737 | 20.75341 | 167387.526 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 | | ^1B1 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 | | ^1B1 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 | | ^3B1 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 | | ^3B1 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 | | ^1B2 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 | | ^1B2 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 | | ^3B2 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 | | ^3B2 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8547664 | 23.25938 | 187599.546 | 98.56 | | ^1A2 | 2 | 0.8554435 | 23.27780 | 187748.149 | 98.56 | | ^1A2 | 3 | 0.9209964 | 25.06159 | 202135.343 | 98.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8172167 | 22.23760 | 179358.340 | 99.62 | | ^3A2 | 2 | 0.8575012 | 23.33379 | 188199.748 | 99.57 | | ^3A2 | 3 | 0.8816147 | 23.98996 | 193492.067 | 99.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5875182590 2 ^1A1 -459.3518983755 3 ^1A1 -459.3063800442 1 ^3A1 -459.6323883412 2 ^3A1 -459.4555007311 3 ^3A1 -459.3991497928 1 ^1B1 -459.7715979564 2 ^1B1 -459.5498183734 3 ^1B1 -459.3219216130 1 ^3B1 -459.7913407946 2 ^3B1 -459.5944407744 3 ^3B1 -459.3497793803 1 ^1B2 -459.7715979564 2 ^1B2 -459.5498183734 3 ^1B2 -459.3219216130 1 ^3B2 -459.7913407946 2 ^3B2 -459.5944407744 3 ^3B2 -459.3497793803 1 ^1A2 -459.3070570506 2 ^1A2 -459.3063799664 3 ^1A2 -459.2408270852 1 ^3A2 -459.3446067481 2 ^3A2 -459.3043223291 3 ^3A2 -459.2802087501 Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1618234835 Total CCSD energy: -460.1760302889 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5678652 | 15.45240 | 124632.001 | 95.87 | | ^1A1 | 2 | 0.8010280 | 21.79708 | 175805.334 | 95.95 | | ^1A1 | 3 | 0.8496209 | 23.11936 | 186470.227 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5245922 | 14.27488 | 115134.671 | 99.01 | | ^3A1 | 2 | 0.7012073 | 19.08082 | 153897.219 | 99.21 | | ^3A1 | 3 | 0.7610168 | 20.70832 | 167023.878 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 | | ^1B1 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 | | ^1B1 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 | | ^3B1 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 | | ^3B1 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 | | ^1B2 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 | | ^1B2 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 | | ^3B2 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 | | ^3B2 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8478100 | 23.07008 | 186072.789 | 97.07 | | ^1A2 | 2 | 0.8496207 | 23.11935 | 186470.184 | 96.91 | | ^1A2 | 3 | 0.9154111 | 24.90960 | 200909.509 | 97.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8129707 | 22.12206 | 178426.447 | 99.35 | | ^3A2 | 2 | 0.8488538 | 23.09849 | 186301.862 | 98.99 | | ^3A2 | 3 | 0.8779127 | 23.88922 | 192679.561 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6081651021 2 ^1A1 -459.3750022403 3 ^1A1 -459.3264094121 1 ^3A1 -459.6514381224 2 ^3A1 -459.4748229589 3 ^3A1 -459.4150135001 1 ^1B1 -459.7886848574 2 ^1B1 -459.5683709621 3 ^1B1 -459.3457217006 1 ^3B1 -459.8077472363 2 ^3B1 -459.6114973978 3 ^3B1 -459.3716275783 1 ^1B2 -459.7886848574 2 ^1B2 -459.5683709621 3 ^1B2 -459.3457217006 1 ^3B2 -459.8077472363 2 ^3B2 -459.6114973978 3 ^3B2 -459.3716275783 1 ^1A2 -459.3282202739 2 ^1A2 -459.3264096064 3 ^1A2 -459.2606192024 1 ^3A2 -459.3630595711 2 ^3A2 -459.3271765375 3 ^3A2 -459.2981176044 Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1760302889 Total CC3 energy: -460.1783696188 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5666312 | 15.41882 | 124361.181 | 95.35 | | ^1A1 | 2 | 0.7993482 | 21.75137 | 175436.639 | 95.53 | | ^1A1 | 3 | 0.8469569 | 23.04687 | 185885.557 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5238711 | 14.25526 | 114976.417 | 98.91 | | ^3A1 | 2 | 0.7002517 | 19.05482 | 153687.481 | 99.14 | | ^3A1 | 3 | 0.7594401 | 20.66542 | 166677.835 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 | | ^1B1 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 | | ^1B1 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 | | ^3B1 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 | | ^3B1 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 | | ^1B2 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 | | ^1B2 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 | | ^3B2 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 | | ^3B2 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8456956 | 23.01255 | 185608.730 | 96.89 | | ^1A2 | 2 | 0.8469575 | 23.04688 | 185885.673 | 95.75 | | ^1A2 | 3 | 0.9133095 | 24.85242 | 200448.273 | 97.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8108077 | 22.06320 | 177951.715 | 99.30 | | ^3A2 | 2 | 0.8454565 | 23.00604 | 185556.261 | 97.22 | | ^3A2 | 3 | 0.8734661 | 23.76822 | 191703.654 | 26.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6117383803 2 ^1A1 -459.3790214672 3 ^1A1 -459.3314126962 1 ^3A1 -459.6544985137 2 ^3A1 -459.4781179235 3 ^3A1 -459.4189295150 1 ^1B1 -459.7920826975 2 ^1B1 -459.5725108483 3 ^1B1 -459.3497408855 1 ^3B1 -459.8109207679 2 ^3B1 -459.6151997833 3 ^3B1 -459.3754595820 1 ^1B2 -459.7920826975 2 ^1B2 -459.5725108483 3 ^1B2 -459.3497408855 1 ^3B2 -459.8109207679 2 ^3B2 -459.6151997833 3 ^3B2 -459.3754595820 1 ^1A2 -459.3326740116 2 ^1A2 -459.3314121641 3 ^1A2 -459.2650600785 1 ^3A2 -459.3675619409 2 ^3A2 -459.3329130786 3 ^3A2 -459.3049034939 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 342.666 104.124 Date and time (Linux) : Thu Jan 16 08:17:41 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 minutes 43 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Thu Jan 16 08:17:41 2020 Host name : nazare094.cluster