************************************************************************ *************** 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 08:11:56 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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 0.09524518 Isotope 1 1 : 0.00000000 0.00000000 -3.30475482 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 -3.3047548248 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.171068 0.000000 1.000000 0.000000 IC 3.171068 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 159371.86 MHz ( 5.316073 cm-1) @ Nuclear repulsion energy : 5.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.68558685 -4.28433414 -14.29100042 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 -104.884254 -10.683553 -8.072298 -2.401727 -0.655910 -0.340408 -0.222224 -0.194063 -0.021712 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 08:11:56 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.955372785 9.61D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003958 @ MULPOP H 0.03; Cl -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.005858222 2.03D-01 -5.05D-02 5 2 2 0 Virial theorem: -V/T = 2.000242 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.009252825 5.89D-02 -3.39D-03 5 2 2 0 Virial theorem: -V/T = 2.001173 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.009599625 1.16D-02 -3.47D-04 5 2 2 0 Virial theorem: -V/T = 2.000923 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 5 -460.009624298 2.80D-03 -2.47D-05 5 2 2 0 Virial theorem: -V/T = 2.000938 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.009625569 5.79D-04 -1.27D-06 5 2 2 0 Virial theorem: -V/T = 2.000946 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 7 -460.009625608 4.70D-05 -3.86D-08 5 2 2 0 Virial theorem: -V/T = 2.000947 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 8 -460.009625608 8.59D-06 -2.57D-10 5 2 2 0 Virial theorem: -V/T = 2.000947 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 9 -460.009625608 7.97D-07 -7.90D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.009625608098 7.97D-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 -104.86204496 -10.57754853 -8.04580991 -1.05925243 -0.51844622 0.00920113 0.55555391 0.72481225 0.82365079 0.98884398 1.01583664 1.89901640 3.13641778 2 B1 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234 3 B2 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234 4 A2 0.98884398 E(LUMO) : 0.00920113 au (symmetry 1) - E(HOMO) : -0.46261086 au (symmetry 3) ------------------------------------------ gap : 0.47181199 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.009625608098 @ Nuclear repulsion: 5.000000000000 @ Electronic energy: -465.009625608098 @ Final gradient norm: 0.000000796644 Date and time (Linux) : Thu Jan 16 08:11:56 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 -0.0002 -0.0001 0.1178 0.5495 0.5731 2.0404 2 H :s -0.0000 -0.0004 0.0003 -0.0359 -0.0518 0.5468 -2.4095 3 H :pz 0.0000 -0.0001 -0.0001 0.0117 0.0323 -0.0128 0.0544 4 Cl :s 1.0000 0.0001 0.0000 -0.0010 -0.0007 0.0053 -0.0011 5 Cl :s 0.0001 -1.0012 0.0040 -0.0082 -0.0102 0.0276 -0.0102 6 Cl :s 0.0008 -0.0081 -0.0020 0.9596 -0.1853 -0.1507 0.0096 7 Cl :s 0.0002 -0.0018 0.0005 0.0184 -0.0276 -0.2687 0.2502 8 Cl :pz -0.0000 0.0044 1.0001 0.0017 0.0055 -0.0077 0.0194 9 Cl :pz 0.0000 0.0008 0.0002 -0.0122 -0.7172 0.5792 0.3124 10 Cl :pz -0.0000 -0.0009 -0.0012 -0.0030 0.0080 0.3002 -0.4384 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550 13 Cl :dzz -0.0003 0.0027 0.0002 0.0043 0.0324 0.0308 0.1476 Orbital 8 9 10 11 12 13 1 H :s -0.2092 0.1312 -0.0000 0.8952 0.1232 -0.0036 2 H :s 0.3129 -0.7228 0.0000 -0.5275 0.5005 0.2201 3 H :pz -0.0947 -0.1723 0.0000 -0.2860 1.0923 -0.0214 4 Cl :s 0.1388 -0.1171 0.0000 0.0441 0.0631 -0.0071 5 Cl :s 0.8955 -0.7516 0.0000 0.2954 0.3907 -0.6641 6 Cl :s 2.1713 -1.7193 0.0000 0.7471 0.6879 -3.7417 7 Cl :s -3.1604 2.7518 -0.0000 -0.9792 -1.5282 -0.1454 8 Cl :pz 0.1106 0.1440 -0.0000 -0.1027 -0.0432 -0.0140 9 Cl :pz 1.0422 1.2657 -0.0000 -0.9515 -0.1160 -0.0944 10 Cl :pz -1.1647 -1.7199 0.0000 1.1072 0.6852 0.1966 11 Cl :dxx 0.2046 -0.0192 -0.5000 0.2428 0.2648 1.0405 12 Cl :dyy 0.2046 -0.0192 0.5000 0.2428 0.2648 1.0405 13 Cl :dzz 0.1285 -0.4147 0.0000 -0.3678 -0.2382 1.0168 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0105 0.0779 -0.2193 0.9831 2 Cl :px 0.9999 0.0005 -0.1898 -0.0163 0.0317 3 Cl :px -0.0032 -0.9745 -1.7979 -0.1317 0.2273 4 Cl :px 0.0011 -0.0282 2.0413 0.1796 -0.3499 5 Cl :dxz -0.0002 0.0072 -0.0427 0.9601 0.2839 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0105 0.0779 -0.2193 0.9831 2 Cl :py 0.9999 0.0005 -0.1898 -0.0163 0.0317 3 Cl :py -0.0032 -0.9745 -1.7979 -0.1317 0.2273 4 Cl :py 0.0011 -0.0282 2.0413 0.1796 -0.3499 5 Cl :dyz -0.0002 0.0072 -0.0427 0.9601 0.2839 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 08:11:56 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8620 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5775 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0458 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0424 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0424 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1645830372269756 Iter. 1: Coupled cluster CC2 energy : -460.1645592392200683 Iter. 2: Coupled cluster CC2 energy : -460.1655996429331594 Iter. 3: Coupled cluster CC2 energy : -460.1657726742967043 Iter. 4: Coupled cluster CC2 energy : -460.1657646784051963 Iter. 5: Coupled cluster CC2 energy : -460.1657647923304921 Iter. 6: Coupled cluster CC2 energy : -460.1657647129697466 Iter. 7: Coupled cluster CC2 energy : -460.1657647180693402 CC2 energy converged to within 0.10D-07 is -460.165764718069 Final 2-norm of the CC vector function: 2.89462353D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total MP2 energy: -460.1645830372 Total CC2 energy: -460.1657647181 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.431 Start vector guessed from diagonal ... selected element no.303 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3442270226 9.3668937684 2 0.6655562444 18.1107066798 3 0.7934172696 21.5899821619 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.821537695433392 @@ 1 2 -459.500208473664486 @@ 1 3 -459.372347448468133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5785 % Double Excitation Contribution : 2.4215 % ||T1||/||T2|| : 6.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039188 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.073944 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047273 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.033971 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.033971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4139 % Double Excitation Contribution : 11.5861 % ||T1||/||T2|| : 2.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.918509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.189093 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.124601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.188057 Printed all double excitations greater than 0.068077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7541 % Double Excitation Contribution : 6.2459 % ||T1||/||T2|| : 3.8743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | -0.950836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056930 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.194287 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.060016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193653 Printed all double excitations greater than 0.049984 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1443845702 3.9289040133 2 0.6159651142 16.7612633822 3 0.7167579505 19.5039759758 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.021380147885054 @@ 1 2 -459.549799603878625 @@ 1 3 -459.449006767599769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6650 % Double Excitation Contribution (+/-): 0.0831 % / 0.2519 % ||T1||/||T2|| : 17.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.982501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015165 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.012477 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016473 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.014712 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.014712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5489 % Double Excitation Contribution (+/-): 0.1031 % / 1.3480 % ||T1||/||T2|| : 8.2410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.938266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.050982 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024367 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024367 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.029759 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.029759 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.029759 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.029759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4194 % Double Excitation Contribution (+/-): 0.1296 % / 0.4510 % ||T1||/||T2|| : 13.0857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.979552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.015849 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018735 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.034694 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.015806 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.015806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015239 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485735522 4.0428920121 2 0.6805786846 18.5194880714 3 0.8234241299 22.4065103671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.017191165878216 @@ 2 2 -459.485186033481057 @@ 2 3 -459.342340588144850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1881 % Double Excitation Contribution : 4.8119 % ||T1||/||T2|| : 4.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.970165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.162871 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.048487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4625 % Double Excitation Contribution : 7.5375 % ||T1||/||T2|| : 3.5024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061486 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.057063 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.211219 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.074134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192315 Printed all double excitations greater than 0.054909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4148 % Double Excitation Contribution : 2.5852 % ||T1||/||T2|| : 6.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.979394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061935 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.042577 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035984 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.034452 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.035028 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.035028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.606 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288587971 3.5064262364 2 0.6751192558 18.3709294567 3 0.7839868767 21.3333681162 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.036905920982235 @@ 2 2 -459.490645462285954 @@ 2 3 -459.381777841415271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9089 % Double Excitation Contribution (+/-): 0.1601 % / 0.9310 % ||T1||/||T2|| : 9.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.067645 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.023456 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4927 % Double Excitation Contribution (+/-): 0.7705 % / 1.7369 % ||T1||/||T2|| : 6.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968308 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.076197 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.103379 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1950 % / 0.6299 % ||T1||/||T2|| : 10.9648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.970740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.041087 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.025049 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.178 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485735522 4.0428920121 2 0.6805786846 18.5194880714 3 0.8234241299 22.4065103671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.017191165878216 @@ 3 2 -459.485186033481057 @@ 3 3 -459.342340588144850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1881 % Double Excitation Contribution : 4.8119 % ||T1||/||T2|| : 4.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.970165 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.162871 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.048487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4625 % Double Excitation Contribution : 7.5375 % ||T1||/||T2|| : 3.5024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.211219 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.074134 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061486 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.057063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192315 Printed all double excitations greater than 0.054909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4148 % Double Excitation Contribution : 2.5852 % ||T1||/||T2|| : 6.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.979394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.042577 | | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035984 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.035028 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061935 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.034452 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.035028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.628 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1288587971 3.5064262364 2 0.6751192558 18.3709294567 3 0.7839868767 21.3333681162 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.036905920982235 @@ 3 2 -459.490645462285954 @@ 3 3 -459.381777841415271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9089 % Double Excitation Contribution (+/-): 0.1601 % / 0.9310 % ||T1||/||T2|| : 9.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986861 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.067645 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.023456 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4927 % Double Excitation Contribution (+/-): 0.7705 % / 1.7369 % ||T1||/||T2|| : 6.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.076197 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.103379 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1751 % Double Excitation Contribution (+/-): 0.1950 % / 0.6299 % ||T1||/||T2|| : 10.9648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.970740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.025049 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023906 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.041087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8486835449 23.0938540118 2 0.8494440771 23.1145491458 3 0.9411648274 25.6103977233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.317081173209829 @@ 4 2 -459.316320641007962 @@ 4 3 -459.224599890669765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4363 % Double Excitation Contribution : 1.5637 % ||T1||/||T2|| : 7.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701503 | | 3 2 | 1 1 | 3 | | -0.701503 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031614 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031614 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031614 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9423 % Double Excitation Contribution : 2.0577 % ||T1||/||T2|| : 6.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699769 | | 3 2 | 1 1 | 3 | | 0.699769 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031536 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031536 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.072721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6299 % Double Excitation Contribution : 93.3701 % ||T1||/||T2|| : 0.2665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.175118 | | 3 2 | 2 1 | 4 | | -0.175118 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.965748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.051497 Printed all double excitations greater than 0.193256 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8106107926 22.0578417230 2 0.8515631240 23.1722113471 3 0.9352531086 25.4495316711 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.355153925438628 @@ 4 2 -459.314201594035637 @@ 4 3 -459.230511609488701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5994 % Double Excitation Contribution (+/-): 0.0986 % / 0.3020 % ||T1||/||T2|| : 15.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704318 | | 3 2 | 1 1 | 3 | | 0.704318 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014713 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014713 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.013349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4059 % Double Excitation Contribution (+/-): 0.0920 % / 0.5021 % ||T1||/||T2|| : 12.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704974 | | 3 2 | 1 1 | 3 | | 0.704974 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.037366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5446 % Double Excitation Contribution (+/-): 0.0853 % / 0.3702 % ||T1||/||T2|| : 14.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699157 | | 3 2 | 2 1 | 4 | | 0.699157 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.016299 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015797 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015797 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.016299 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.016713 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.018594 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.018594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013497 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1657647180693402 Iter. 1: Coupled cluster CCSD energy : -460.1795942502285470 Iter. 2: Coupled cluster CCSD energy : -460.1851852049749709 Iter. 3: Coupled cluster CCSD energy : -460.1856729799795858 Iter. 4: Coupled cluster CCSD energy : -460.1856567552596857 Iter. 5: Coupled cluster CCSD energy : -460.1856347718793359 Iter. 6: Coupled cluster CCSD energy : -460.1856415125860167 Iter. 7: Coupled cluster CCSD energy : -460.1856406134245390 Iter. 8: Coupled cluster CCSD energy : -460.1856406381238003 Iter. 9: Coupled cluster CCSD energy : -460.1856406732193250 Iter. 10: Coupled cluster CCSD energy : -460.1856406935843893 Iter. 11: Coupled cluster CCSD energy : -460.1856406965320048 CCSD energy converged to within 0.10D-07 is -460.185640696532 Final 2-norm of the CC vector function: 2.50095003D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1657647181 Total CCSD energy: -460.1856406965 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428354079 9.3290260061 2 0.5492008211 14.9445145514 3 0.6304363065 17.1550445566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.842805288597049 @@ 1 2 -459.636439875431904 @@ 1 3 -459.555204390012591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7104 % Double Excitation Contribution : 6.2896 % ||T1||/||T2|| : 3.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.955280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.051018 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.182782 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.050162 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.059853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193608 Printed all double excitations greater than 0.050158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9616 % Double Excitation Contribution : 53.0384 % ||T1||/||T2|| : 0.9410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.626084 | | 1 1 | 1 2 | 9 | | 0.186443 | | 1 1 | 6 2 | 14 | | -0.138933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.148320 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.517532 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.157616 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.253005 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.253005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.137057 Printed all double excitations greater than 0.145655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7163 % Double Excitation Contribution : 78.2837 % ||T1||/||T2|| : 0.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.352647 | | 1 1 | 1 2 | 9 | | 0.161114 | | 1 1 | 2 2 | 10 | | -0.184152 | | 1 1 | 6 2 | 14 | | -0.128906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.228416 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.563844 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.375231 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.375231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.093201 Printed all double excitations greater than 0.176956 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1488869038 4.0514187436 2 0.5799905855 15.7823466590 3 0.7165088736 19.4971982484 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.036753792715274 @@ 1 2 -459.605650111075136 @@ 1 3 -459.469131822966631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5476 % Double Excitation Contribution (+/-): 0.0853 % / 0.3671 % ||T1||/||T2|| : 14.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017329 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.014844 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.015503 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013559 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015801 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018262 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199547 Printed all double excitations greater than 0.013452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4073 % Double Excitation Contribution (+/-): 0.1013 % / 4.4914 % ||T1||/||T2|| : 4.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.937490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.117725 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.053011 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051802 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051802 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.053011 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051802 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7017 % Double Excitation Contribution (+/-): 0.1180 % / 1.1803 % ||T1||/||T2|| : 8.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.974656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.076131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022789 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372172652 3.7338717233 2 0.5604446352 15.2504742972 3 0.6842045010 18.6181515536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.048423431342428 @@ 2 2 -459.625196061320366 @@ 2 3 -459.501436195581050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7643 % Double Excitation Contribution : 12.2357 % ||T1||/||T2|| : 2.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.930736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.300123 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.070072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.187365 Printed all double excitations greater than 0.069959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9816 % Double Excitation Contribution : 88.0184 % ||T1||/||T2|| : 0.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.294920 | | 1 2 | 2 1 | 8 | | -0.126739 | | 1 2 | 6 1 | 12 | | -0.120543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.896470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.069229 Printed all double excitations greater than 0.187636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2732 % Double Excitation Contribution : 14.7268 % ||T1||/||T2|| : 2.4063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.916621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.226634 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.116120 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.206200 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.095134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.184687 Printed all double excitations greater than 0.076751 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1231787726 3.3518649071 2 0.5086628108 13.8414191788 3 0.6786927343 18.4681687546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.062461923956448 @@ 2 2 -459.676977885702115 @@ 2 3 -459.506947962193294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3537 % Double Excitation Contribution (+/-): 0.1035 % / 2.5427 % ||T1||/||T2|| : 6.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.134330 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5925 % Double Excitation Contribution (+/-): 1.4553 % / 71.9522 % ||T1||/||T2|| : 0.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.426345 | | 1 2 | 2 1 | 8 | | -0.155063 | | 1 2 | 6 1 | 12 | | -0.228390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.812503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.103136 Printed all double excitations greater than 0.171356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5060 % Double Excitation Contribution (+/-): 0.2565 % / 3.2375 % ||T1||/||T2|| : 5.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.959155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.091132 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.116396 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.042161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372172652 3.7338717233 2 0.5604446352 15.2504742972 3 0.6842045010 18.6181515536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.048423431342428 @@ 3 2 -459.625196061320366 @@ 3 3 -459.501436195581050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7643 % Double Excitation Contribution : 12.2357 % ||T1||/||T2|| : 2.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.930736 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.300123 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.070072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.187365 Printed all double excitations greater than 0.069959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9816 % Double Excitation Contribution : 88.0184 % ||T1||/||T2|| : 0.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.294920 | | 1 3 | 2 1 | 9 | | -0.126739 | | 1 3 | 6 1 | 13 | | -0.120543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.896470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.069229 Printed all double excitations greater than 0.187636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2732 % Double Excitation Contribution : 14.7268 % ||T1||/||T2|| : 2.4063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.916621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.206200 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.095134 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.226634 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.116120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.184687 Printed all double excitations greater than 0.076751 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1231787726 3.3518649071 2 0.5086628108 13.8414191788 3 0.6786927343 18.4681687546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.062461923956448 @@ 3 2 -459.676977885702115 @@ 3 3 -459.506947962193294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3537 % Double Excitation Contribution (+/-): 0.1035 % / 2.5427 % ||T1||/||T2|| : 6.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978551 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.134330 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5925 % Double Excitation Contribution (+/-): 1.4553 % / 71.9522 % ||T1||/||T2|| : 0.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.426345 | | 1 3 | 2 1 | 9 | | -0.155063 | | 1 3 | 6 1 | 13 | | -0.228390 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.812503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.103136 Printed all double excitations greater than 0.171356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5060 % Double Excitation Contribution (+/-): 0.2565 % / 3.2375 % ||T1||/||T2|| : 5.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.959155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.116396 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.042161 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.091132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5977774735 16.2663525046 2 0.8403650747 22.8674969242 3 0.8435462568 22.9540612933 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.587863222989085 @@ 4 2 -459.345275621835356 @@ 4 3 -459.342094439707978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2629 % Double Excitation Contribution : 99.7371 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.028515 | | 2 3 | 2 1 | 7 | | -0.022319 | | 3 2 | 1 1 | 3 | | -0.028515 | | 3 2 | 2 1 | 4 | | -0.022319 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.958929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.010254 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5792 % Double Excitation Contribution : 3.4208 % ||T1||/||T2|| : 5.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694901 | | 3 2 | 1 1 | 3 | | -0.694901 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040012 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040012 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040012 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040012 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.037890 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.037890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5953 % Double Excitation Contribution : 3.4047 % ||T1||/||T2|| : 5.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694909 | | 3 2 | 1 1 | 3 | | 0.694909 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038302 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038302 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.039426 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.039426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5419734664 14.7478482245 2 0.8050460702 21.9064179222 3 0.8430396637 22.9402761938 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.643667230180313 @@ 4 2 -459.380594626359027 @@ 4 3 -459.342601032809114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7906 % Double Excitation Contribution (+/-): 0.2235 % / 98.9859 % ||T1||/||T2|| : 0.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.049699 | | 2 3 | 2 1 | 7 | | 0.038507 | | 3 2 | 1 1 | 3 | | -0.049699 | | 3 2 | 2 1 | 4 | | -0.038507 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.954893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.017783 Printed all double excitations greater than 0.199208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2072 % Double Excitation Contribution (+/-): 0.0988 % / 0.6941 % ||T1||/||T2|| : 11.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703121 | | 3 2 | 1 1 | 3 | | 0.703121 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.020160 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019241 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019241 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.020160 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018827 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9594 % Double Excitation Contribution (+/-): 0.1207 % / 0.9200 % ||T1||/||T2|| : 9.7517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.703386 | | 3 2 | 1 1 | 3 | | 0.703386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.014316 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.004794 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.013104 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.007412 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.004794 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.006186 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.007412 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.006186 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.013104 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.008740 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.004905 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019987 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006334 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.005238 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.005617 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.004676 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.011979 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.009509 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.006172 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.011979 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.005085 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.004665 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.010133 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005340 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.006172 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011979 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.008740 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | 0.004905 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.019987 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006334 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.005238 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005085 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005617 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004665 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.010133 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.004676 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005340 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.011979 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.009509 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004640 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.016658 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.005895 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.004919 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.010773 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.016415 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007328 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004640 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.006649 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.010061 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005737 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006468 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.016867 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.004919 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.010773 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007328 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004640 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.006649 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004640 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.007047 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011335 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.010061 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | -0.004867 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.010061 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.007047 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006804 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011335 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.007376 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005737 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005737 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.010061 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005737 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.016867 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006468 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004096 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.006855 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | -0.004867 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006850 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.006997 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.015569 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.006172 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | 0.015569 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.007581 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (-) 338 | 0.004469 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005663 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004227 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004197 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.015569 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.006986 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.019302 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016567 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.005596 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.006404 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.006172 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | 0.015569 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (-) 272 | -0.004469 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005663 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004227 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004197 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004649 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.008192 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.006986 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.019302 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016567 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004649 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.005596 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.006404 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.008192 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.007581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.004080 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1856406965320048 Iter. 1: Coupled cluster CC3 energy : -460.1887873329949343 Iter. 2: Coupled cluster CC3 energy : -460.1891765005174761 Iter. 3: Coupled cluster CC3 energy : -460.1894414713063952 Iter. 4: Coupled cluster CC3 energy : -460.1894646092113135 Iter. 5: Coupled cluster CC3 energy : -460.1894639187401026 Iter. 6: Coupled cluster CC3 energy : -460.1894627191260838 Iter. 7: Coupled cluster CC3 energy : -460.1894624118155548 Iter. 8: Coupled cluster CC3 energy : -460.1894623707876804 Iter. 9: Coupled cluster CC3 energy : -460.1894623750390565 CC3 energy converged to within 0.10D-07 is -460.189462375039 Final 2-norm of the CC vector function: 4.20172590D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1856406965 Total CC3 energy: -460.1894623750 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.630436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3370829330 9.1724932015 2 0.5043014438 13.7227403447 3 0.5854157289 15.9299723211 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.852379442002189 @@ 1 2 -459.685160931247538 @@ 1 3 -459.604046646158281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5281 % Double Excitation Contribution : 7.4719 % ||T1||/||T2|| : 3.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.949701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058333 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.208301 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056628 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192383 Printed all double excitations greater than 0.054669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7929 % Double Excitation Contribution : 71.2071 % ||T1||/||T2|| : 0.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.463818 | | 1 1 | 1 2 | 9 | | 0.204818 | | 1 1 | 6 2 | 14 | | -0.117645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.506723 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.409325 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.409325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.107318 Printed all double excitations greater than 0.168769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8720 % Double Excitation Contribution : 87.1280 % ||T1||/||T2|| : 0.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.117360 | | 1 1 | 1 2 | 9 | | 0.265691 | | 1 1 | 2 2 | 10 | | -0.137635 | | 1 1 | 6 2 | 14 | | -0.144495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.604712 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.440076 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.440076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.071755 Printed all double excitations greater than 0.186685 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= 0.585416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337259 9.177275 2 0.505482 13.754875 3 0.586425 15.957423 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= 0.586425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337255 9.177175 2 0.505462 13.754319 3 0.586405 15.956882 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.603057720729282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5498 % Double Excitation Contribution : 7.4502 % ||T1||/||T2|| : 3.5246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.949804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058170 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.207859 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056524 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1734 % Double Excitation Contribution : 70.8266 % ||T1||/||T2|| : 0.6418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.467322 | | 1 1 | 1 2 | 9 | | 0.205266 | | 1 1 | 6 2 | 14 | | -0.118390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.508441 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.405627 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.405627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.108025 Printed all double excitations greater than 0.168317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6272 % Double Excitation Contribution : 87.3728 % ||T1||/||T2|| : 0.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.110909 | | 1 1 | 1 2 | 9 | | 0.263702 | | 1 1 | 2 2 | 10 | | -0.138229 | | 1 1 | 6 2 | 14 | | -0.144152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.602954 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.442210 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.442210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.071069 Printed all double excitations greater than 0.186947 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= 0.505462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337550 9.185212 2 0.507435 13.808005 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= 0.507435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337544 9.185036 2 0.507400 13.807044 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.682062813194648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5841 % Double Excitation Contribution : 7.4159 % ||T1||/||T2|| : 3.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.949965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057842 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.207196 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.056344 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8167 % Double Excitation Contribution : 70.1833 % ||T1||/||T2|| : 0.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.473221 | | 1 1 | 1 2 | 9 | | 0.205941 | | 1 1 | 6 2 | 14 | | -0.119642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.511251 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.399365 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.399365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.109209 Printed all double excitations greater than 0.167551 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338114 9.200546 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338112 9.200502 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.851350123396799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6575 % Double Excitation Contribution : 7.3425 % ||T1||/||T2|| : 3.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.950305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057390 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.205656 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.055944 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.057828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054194 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1500498513 4.0830641553 2 0.5734530003 15.6044499182 3 0.7150739571 19.4581521851 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.039412523706403 @@ 1 2 -459.616009374714793 @@ 1 3 -459.474388417943373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5180 % Double Excitation Contribution (+/-): 0.0880 % / 0.3941 % ||T1||/||T2|| : 14.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019251 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015735 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016188 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013941 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016125 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018780 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution (+/-): 0.1218 % / 5.5132 % ||T1||/||T2|| : 4.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.932920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.138337 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054183 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057351 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057351 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054183 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057351 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.1309 % / 1.3753 % ||T1||/||T2|| : 8.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.084840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 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= 0.715074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150050 4.083072 2 0.573453 15.604456 3 0.715075 19.458181 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 -459.474387376341156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5180 % Double Excitation Contribution (+/-): 0.0880 % / 0.3941 % ||T1||/||T2|| : 14.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019251 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015735 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016188 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013941 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016125 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018780 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3650 % Double Excitation Contribution (+/-): 0.1218 % / 5.5132 % ||T1||/||T2|| : 4.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.932920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.138337 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054183 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057351 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057351 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054183 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057351 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.1309 % / 1.3753 % ||T1||/||T2|| : 8.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.084840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 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= 0.573453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150114 4.084804 2 0.574032 15.620193 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= 0.574032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150114 4.084801 2 0.574031 15.620191 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.615430918156051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.0878 % / 0.3926 % ||T1||/||T2|| : 14.3934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019118 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015689 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016162 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013931 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016106 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018757 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4397 % Double Excitation Contribution (+/-): 0.1203 % / 5.4400 % ||T1||/||T2|| : 4.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.933232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.136790 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054154 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057022 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057022 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054154 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057022 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047161 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150285 4.089461 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150285 4.089460 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.039177462604869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5239 % Double Excitation Contribution (+/-): 0.0873 % / 0.3888 % ||T1||/||T2|| : 14.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018812 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015573 | | 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016069 | | 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | -0.013885 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016052 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018699 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013800 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.684205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1291533497 3.5144414200 2 0.5096018335 13.8669712846 3 0.6748518766 18.3636536991 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.060309025365143 @@ 2 2 -459.679860541571941 @@ 2 3 -459.514610498432887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5459 % Double Excitation Contribution : 15.4541 % ||T1||/||T2|| : 2.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.913054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.346482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183898 Printed all double excitations greater than 0.078623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8034 % Double Excitation Contribution : 87.1966 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.328755 | | 1 2 | 2 1 | 8 | | -0.080938 | | 1 2 | 6 1 | 12 | | -0.107347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.071564 Printed all double excitations greater than 0.186758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6040 % Double Excitation Contribution : 15.3960 % ||T1||/||T2|| : 2.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.913746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156517 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.119726 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.271719 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.099976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183961 Printed all double excitations greater than 0.078476 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= 0.674852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129193 3.515530 2 0.509820 13.872917 3 0.674889 18.364675 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.514572976003421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5618 % Double Excitation Contribution : 15.4382 % ||T1||/||T2|| : 2.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.913142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.346263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183915 Printed all double excitations greater than 0.078583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7985 % Double Excitation Contribution : 87.2015 % ||T1||/||T2|| : 0.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.328624 | | 1 2 | 2 1 | 8 | | -0.081101 | | 1 2 | 6 1 | 12 | | -0.107395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.071550 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6151 % Double Excitation Contribution : 15.3849 % ||T1||/||T2|| : 2.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.913814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156783 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.119773 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.271352 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.099965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183973 Printed all double excitations greater than 0.078447 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= 0.509820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129860 3.533680 2 0.513388 13.969987 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= 0.513388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129847 3.533322 2 0.513315 13.968017 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.676147192790097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8126 % Double Excitation Contribution : 15.1874 % ||T1||/||T2|| : 2.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.914538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.342800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184187 Printed all double excitations greater than 0.077942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7236 % Double Excitation Contribution : 87.2764 % ||T1||/||T2|| : 0.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.326532 | | 1 2 | 2 1 | 8 | | -0.083671 | | 1 2 | 6 1 | 12 | | -0.108269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.898283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.071340 Printed all double excitations greater than 0.186844 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131145 3.568638 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131141 3.568532 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.058321215406863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2703 % Double Excitation Contribution : 14.7297 % ||T1||/||T2|| : 2.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.917076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.336419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184684 Printed all double excitations greater than 0.076759 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.678693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173930404 3.1944271267 2 0.4560630100 12.4101057900 3 0.6706848967 18.2502644090 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.072069334608727 @@ 2 2 -459.733399365004061 @@ 2 3 -459.518777478300308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution (+/-): 0.1092 % / 3.3002 % ||T1||/||T2|| : 5.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.158169 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0991 % Double Excitation Contribution (+/-): 1.2980 % / 69.6029 % ||T1||/||T2|| : 0.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.481022 | | 1 2 | 6 1 | 12 | | -0.203218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.804802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.107887 Printed all double excitations greater than 0.168405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution (+/-): 0.6074 % / 3.8782 % ||T1||/||T2|| : 4.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.957465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.070487 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067819 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.150315 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 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= 0.670685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117414 3.194995 2 0.456259 12.415437 3 0.670712 18.250996 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.518750578279537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5939 % Double Excitation Contribution (+/-): 0.1092 % / 3.2969 % ||T1||/||T2|| : 5.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.158065 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0887 % Double Excitation Contribution (+/-): 1.2988 % / 69.6125 % ||T1||/||T2|| : 0.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.480844 | | 1 2 | 6 1 | 12 | | -0.203298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.804834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.107868 Printed all double excitations greater than 0.168418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5204 % Double Excitation Contribution (+/-): 0.6053 % / 3.8744 % ||T1||/||T2|| : 4.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.957509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.070559 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.067679 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.150174 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042330 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= 0.456259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118061 3.212611 2 0.460990 12.544183 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= 0.460990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118052 3.212358 2 0.460901 12.541745 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.728561716917341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6751 % Double Excitation Contribution (+/-): 0.1083 % / 3.2165 % ||T1||/||T2|| : 5.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.155659 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8635 % Double Excitation Contribution (+/-): 1.3162 % / 69.8204 % ||T1||/||T2|| : 0.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.476756 | | 1 2 | 2 1 | 8 | | -0.111013 | | 1 2 | 6 1 | 12 | | -0.205444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.805384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.107449 Printed all double excitations greater than 0.168685 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118919 3.235953 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118918 3.235936 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.070543916635643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7744 % Double Excitation Contribution (+/-): 0.1074 % / 3.1181 % ||T1||/||T2|| : 5.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.152672 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035920 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.684205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1291533497 3.5144414200 2 0.5096018335 13.8669712846 3 0.6748518766 18.3636536991 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.060309025365143 @@ 3 2 -459.679860541571941 @@ 3 3 -459.514610498432887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5459 % Double Excitation Contribution : 15.4541 % ||T1||/||T2|| : 2.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.913054 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.346482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183898 Printed all double excitations greater than 0.078623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8034 % Double Excitation Contribution : 87.1966 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.328755 | | 1 3 | 2 1 | 9 | | -0.080938 | | 1 3 | 6 1 | 13 | | -0.107347 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.071564 Printed all double excitations greater than 0.186758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6040 % Double Excitation Contribution : 15.3960 % ||T1||/||T2|| : 2.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.913746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.271719 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.099976 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156517 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.119726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183961 Printed all double excitations greater than 0.078476 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= 0.674852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129193 3.515530 2 0.509820 13.872917 3 0.674889 18.364675 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.514572976003421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5618 % Double Excitation Contribution : 15.4382 % ||T1||/||T2|| : 2.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.913142 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.346263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183915 Printed all double excitations greater than 0.078583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7985 % Double Excitation Contribution : 87.2015 % ||T1||/||T2|| : 0.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.328624 | | 1 3 | 2 1 | 9 | | -0.081101 | | 1 3 | 6 1 | 13 | | -0.107395 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.071550 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6151 % Double Excitation Contribution : 15.3849 % ||T1||/||T2|| : 2.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.913814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.271352 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.099965 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156783 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.119773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183973 Printed all double excitations greater than 0.078447 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= 0.509820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129860 3.533680 2 0.513388 13.969987 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= 0.513388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129847 3.533322 2 0.513315 13.968017 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.676147192790097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8126 % Double Excitation Contribution : 15.1874 % ||T1||/||T2|| : 2.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.914538 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.342800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184187 Printed all double excitations greater than 0.077942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7236 % Double Excitation Contribution : 87.2764 % ||T1||/||T2|| : 0.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.326532 | | 1 3 | 2 1 | 9 | | -0.083671 | | 1 3 | 6 1 | 13 | | -0.108269 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.898283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.071340 Printed all double excitations greater than 0.186844 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131145 3.568638 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131141 3.568532 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.058321215406863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2703 % Double Excitation Contribution : 14.7297 % ||T1||/||T2|| : 2.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.917076 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.336419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.184684 Printed all double excitations greater than 0.076759 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.678693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173930404 3.1944271267 2 0.4560630100 12.4101057900 3 0.6706848967 18.2502644090 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.072069334608727 @@ 3 2 -459.733399365004061 @@ 3 3 -459.518777478300308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution (+/-): 0.1092 % / 3.3002 % ||T1||/||T2|| : 5.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974271 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.158169 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0991 % Double Excitation Contribution (+/-): 1.2980 % / 69.6029 % ||T1||/||T2|| : 0.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.481022 | | 1 3 | 6 1 | 13 | | -0.203218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.804802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.107887 Printed all double excitations greater than 0.168405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution (+/-): 0.6074 % / 3.8782 % ||T1||/||T2|| : 4.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.957465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067819 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.150315 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045712 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.070487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 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= 0.670685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117414 3.194995 2 0.456259 12.415437 3 0.670712 18.250996 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.518750578279537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5939 % Double Excitation Contribution (+/-): 0.1092 % / 3.2969 % ||T1||/||T2|| : 5.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974290 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.158065 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0887 % Double Excitation Contribution (+/-): 1.2988 % / 69.6125 % ||T1||/||T2|| : 0.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.480844 | | 1 3 | 6 1 | 13 | | -0.203298 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.804834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.107868 Printed all double excitations greater than 0.168418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5204 % Double Excitation Contribution (+/-): 0.6053 % / 3.8744 % ||T1||/||T2|| : 4.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.957509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.067679 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.150174 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045685 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.070559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042330 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= 0.456259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118061 3.212611 2 0.460990 12.544183 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= 0.460990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118052 3.212358 2 0.460901 12.541745 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.728561716917341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6751 % Double Excitation Contribution (+/-): 0.1083 % / 3.2165 % ||T1||/||T2|| : 5.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974752 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.155659 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8635 % Double Excitation Contribution (+/-): 1.3162 % / 69.8204 % ||T1||/||T2|| : 0.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.476756 | | 1 3 | 2 1 | 9 | | -0.111013 | | 1 3 | 6 1 | 13 | | -0.205444 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.805384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.107449 Printed all double excitations greater than 0.168685 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118919 3.235953 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118918 3.235936 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.070543916635643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7744 % Double Excitation Contribution (+/-): 0.1074 % / 3.1181 % ||T1||/||T2|| : 5.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975313 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.152672 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035920 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.843546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4934143881 13.4264884900 2 0.8378385495 22.7987466762 3 0.8407723886 22.8785805003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.696047986913243 @@ 4 2 -459.351623825545005 @@ 4 3 -459.348689986402292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1056 % Double Excitation Contribution : 99.8944 % ||T1||/||T2|| : 0.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.015018 | | 2 3 | 2 1 | 7 | | -0.017360 | | 3 2 | 1 1 | 3 | | -0.015018 | | 3 2 | 2 1 | 4 | | -0.017360 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.006500 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2095 % Double Excitation Contribution : 3.7905 % ||T1||/||T2|| : 5.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693561 | | 3 2 | 1 1 | 3 | | -0.693561 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693219 | | 3 2 | 1 1 | 3 | | 0.693219 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.045545 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.045545 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.046521 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.046521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 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= 0.840772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493587 13.431176 2 0.837841 22.798810 3 0.840776 22.878667 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.348686811959396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1057 % Double Excitation Contribution : 99.8943 % ||T1||/||T2|| : 0.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.015037 | | 2 3 | 2 1 | 7 | | -0.017363 | | 3 2 | 1 1 | 3 | | -0.015037 | | 3 2 | 2 1 | 4 | | -0.017363 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.006504 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2095 % Double Excitation Contribution : 3.7905 % ||T1||/||T2|| : 5.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693561 | | 3 2 | 1 1 | 3 | | -0.693561 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693219 | | 3 2 | 1 1 | 3 | | 0.693219 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.045545 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.045545 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.046521 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.046521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 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= 0.837841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493768 13.436111 2 0.837843 22.798877 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.351619019585712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1058 % Double Excitation Contribution : 99.8942 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.015046 | | 2 3 | 2 1 | 7 | | -0.017370 | | 3 2 | 1 1 | 3 | | -0.015046 | | 3 2 | 2 1 | 4 | | -0.017370 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.971679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.006507 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2095 % Double Excitation Contribution : 3.7905 % ||T1||/||T2|| : 5.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693561 | | 3 2 | 1 1 | 3 | | -0.693561 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.040568 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.040568 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.040568 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.040568 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | 0.044527 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.044527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038938 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511190 13.910185 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510457 13.890245 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510488 13.891094 Converged root to diff. -0.000031 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.678974038343313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1221 % Double Excitation Contribution : 99.8779 % ||T1||/||T2|| : 0.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.016921 | | 2 3 | 2 1 | 7 | | -0.017974 | | 3 2 | 1 1 | 3 | | -0.016921 | | 3 2 | 2 1 | 4 | | -0.017974 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.006990 Printed all double excitations greater than 0.199878 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.843040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4364742803 11.8770693397 2 0.8022786733 21.8311132239 3 0.8401510322 22.8616725310 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.752988094714283 @@ 4 2 -459.387183701693459 @@ 4 3 -459.349311342862393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3004 % Double Excitation Contribution (+/-): 0.1675 % / 99.5321 % ||T1||/||T2|| : 0.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.025648 | | 2 3 | 2 1 | 7 | | 0.029053 | | 3 2 | 1 1 | 3 | | -0.025648 | | 3 2 | 2 1 | 4 | | -0.029053 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.010961 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.1038 % / 0.8187 % ||T1||/||T2|| : 10.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702649 | | 3 2 | 1 1 | 3 | | 0.702649 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025977 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019536 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019536 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025977 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021793 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7339 % Double Excitation Contribution (+/-): 0.1592 % / 1.1070 % ||T1||/||T2|| : 8.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702605 | | 3 2 | 1 1 | 3 | | 0.702605 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.026636 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.026636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022504 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= 0.840151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436660 11.882131 2 0.802280 21.831162 3 0.840153 22.861732 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.349309152930971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3009 % Double Excitation Contribution (+/-): 0.1676 % / 99.5316 % ||T1||/||T2|| : 0.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.025681 | | 2 3 | 2 1 | 7 | | 0.029067 | | 3 2 | 1 1 | 3 | | -0.025681 | | 3 2 | 2 1 | 4 | | -0.029067 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.010971 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.1038 % / 0.8187 % ||T1||/||T2|| : 10.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702649 | | 3 2 | 1 1 | 3 | | 0.702649 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025977 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019536 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019536 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025977 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021793 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7339 % Double Excitation Contribution (+/-): 0.1592 % / 1.1070 % ||T1||/||T2|| : 8.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702605 | | 3 2 | 1 1 | 3 | | 0.702605 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.026636 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.026636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022505 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= 0.802280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439033 11.946708 2 0.802319 21.832209 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.387143424915621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3070 % Double Excitation Contribution (+/-): 0.1687 % / 99.5243 % ||T1||/||T2|| : 0.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.026098 | | 2 3 | 2 1 | 7 | | 0.029223 | | 3 2 | 1 1 | 3 | | -0.026098 | | 3 2 | 2 1 | 4 | | -0.029223 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.011082 Printed all double excitations greater than 0.199693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.1036 % / 0.8178 % ||T1||/||T2|| : 10.3698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702653 | | 3 2 | 1 1 | 3 | | 0.702653 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.025947 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019529 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019529 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.025947 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.021783 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.021783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457094 12.438147 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456354 12.418037 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456385 12.418866 Converged root to diff. -0.000030 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.733077447620587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3589 % Double Excitation Contribution (+/-): 0.1770 % / 99.4641 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.029575 | | 2 3 | 2 1 | 7 | | 0.030326 | | 3 2 | 1 1 | 3 | | -0.029575 | | 3 2 | 2 1 | 4 | | -0.030326 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.967557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.011981 Printed all double excitations greater than 0.199641 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0096256081 Total MP2 energy: -460.1645830372 Total CC2 energy: -460.1657647181 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3442270 | 9.36689 | 75549.098 | 97.58 | | ^1A1 | 2 | 0.6655562 | 18.11071 | 146072.710 | 88.41 | | ^1A1 | 3 | 0.7934173 | 21.58998 | 174134.961 | 93.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1443846 | 3.92890 | 31688.750 | 99.67 | | ^3A1 | 2 | 0.6159651 | 16.76126 | 135188.715 | 98.55 | | ^3A1 | 3 | 0.7167580 | 19.50398 | 157310.186 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1485736 | 4.04289 | 32608.125 | 95.19 | | ^1B1 | 2 | 0.6805787 | 18.51949 | 149369.755 | 92.46 | | ^1B1 | 3 | 0.8234241 | 22.40651 | 180720.706 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1288588 | 3.50643 | 28281.237 | 98.91 | | ^3B1 | 2 | 0.6751193 | 18.37093 | 148171.548 | 97.49 | | ^3B1 | 3 | 0.7839869 | 21.33337 | 172065.229 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1485736 | 4.04289 | 32608.125 | 95.19 | | ^1B2 | 2 | 0.6805787 | 18.51949 | 149369.755 | 92.46 | | ^1B2 | 3 | 0.8234241 | 22.40651 | 180720.706 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1288588 | 3.50643 | 28281.237 | 98.91 | | ^3B2 | 2 | 0.6751193 | 18.37093 | 148171.548 | 97.49 | | ^3B2 | 3 | 0.7839869 | 21.33337 | 172065.229 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8486835 | 23.09385 | 186264.506 | 98.44 | | ^1A2 | 2 | 0.8494441 | 23.11455 | 186431.424 | 97.94 | | ^1A2 | 3 | 0.9411648 | 25.61040 | 206561.802 | 6.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8106108 | 22.05784 | 177908.503 | 99.60 | | ^3A2 | 2 | 0.8515631 | 23.17221 | 186896.501 | 99.41 | | ^3A2 | 3 | 0.9352531 | 25.44953 | 205264.329 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8215376954 2 ^1A1 -459.5002084737 3 ^1A1 -459.3723474485 1 ^3A1 -460.0213801479 2 ^3A1 -459.5497996039 3 ^3A1 -459.4490067676 1 ^1B1 -460.0171911659 2 ^1B1 -459.4851860335 3 ^1B1 -459.3423405881 1 ^3B1 -460.0369059210 2 ^3B1 -459.4906454623 3 ^3B1 -459.3817778414 1 ^1B2 -460.0171911659 2 ^1B2 -459.4851860335 3 ^1B2 -459.3423405881 1 ^3B2 -460.0369059210 2 ^3B2 -459.4906454623 3 ^3B2 -459.3817778414 1 ^1A2 -459.3170811732 2 ^1A2 -459.3163206410 3 ^1A2 -459.2245998907 1 ^3A2 -459.3551539254 2 ^3A2 -459.3142015940 3 ^3A2 -459.2305116095 Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1657647181 Total CCSD energy: -460.1856406965 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3428354 | 9.32903 | 75243.674 | 93.71 | | ^1A1 | 2 | 0.5492008 | 14.94451 | 120535.647 | 46.96 | | ^1A1 | 3 | 0.6304363 | 17.15504 | 138364.775 | 21.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1488869 | 4.05142 | 32676.898 | 99.55 | | ^3A1 | 2 | 0.5799906 | 15.78235 | 127293.219 | 95.41 | | ^3A1 | 3 | 0.7165089 | 19.49720 | 157255.519 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1372173 | 3.73387 | 30115.708 | 87.76 | | ^1B1 | 2 | 0.5604446 | 15.25047 | 123003.379 | 11.98 | | ^1B1 | 3 | 0.6842045 | 18.61815 | 150165.529 | 85.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1231788 | 3.35186 | 27034.615 | 97.35 | | ^3B1 | 2 | 0.5086628 | 13.84142 | 111638.582 | 26.59 | | ^3B1 | 3 | 0.6786927 | 18.46817 | 148955.836 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1372173 | 3.73387 | 30115.708 | 87.76 | | ^1B2 | 2 | 0.5604446 | 15.25047 | 123003.379 | 11.98 | | ^1B2 | 3 | 0.6842045 | 18.61815 | 150165.529 | 85.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1231788 | 3.35186 | 27034.615 | 97.35 | | ^3B2 | 2 | 0.5086628 | 13.84142 | 111638.582 | 26.59 | | ^3B2 | 3 | 0.6786927 | 18.46817 | 148955.836 | 96.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5977775 | 16.26635 | 131196.989 | 0.26 | | ^1A2 | 2 | 0.8403651 | 22.86750 | 184438.813 | 96.58 | | ^1A2 | 3 | 0.8435463 | 22.95406 | 185137.002 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5419735 | 14.74785 | 118949.426 | 0.79 | | ^3A2 | 2 | 0.8050461 | 21.90642 | 176687.188 | 99.21 | | ^3A2 | 3 | 0.8430397 | 22.94028 | 185025.818 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8428052886 2 ^1A1 -459.6364398754 3 ^1A1 -459.5552043900 1 ^3A1 -460.0367537927 2 ^3A1 -459.6056501111 3 ^3A1 -459.4691318230 1 ^1B1 -460.0484234313 2 ^1B1 -459.6251960613 3 ^1B1 -459.5014361956 1 ^3B1 -460.0624619240 2 ^3B1 -459.6769778857 3 ^3B1 -459.5069479622 1 ^1B2 -460.0484234313 2 ^1B2 -459.6251960613 3 ^1B2 -459.5014361956 1 ^3B2 -460.0624619240 2 ^3B2 -459.6769778857 3 ^3B2 -459.5069479622 1 ^1A2 -459.5878632230 2 ^1A2 -459.3452756218 3 ^1A2 -459.3420944397 1 ^3A2 -459.6436672302 2 ^3A2 -459.3805946264 3 ^3A2 -459.3426010328 Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1856406965 Total CC3 energy: -460.1894623750 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3381123 | 9.20050 | 74207.061 | 92.66 | | ^1A1 | 2 | 0.5073996 | 13.80704 | 111361.331 | 29.82 | | ^1A1 | 3 | 0.5864047 | 15.95688 | 128700.944 | 12.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1502849 | 4.08946 | 32983.725 | 99.52 | | ^3A1 | 2 | 0.5740315 | 15.62019 | 125985.341 | 94.44 | | ^3A1 | 3 | 0.7150750 | 19.45818 | 156940.820 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1311412 | 3.56853 | 28782.157 | 85.27 | | ^1B1 | 2 | 0.5133152 | 13.96802 | 112659.659 | 12.72 | | ^1B1 | 3 | 0.6748894 | 18.36467 | 148121.101 | 84.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1189185 | 3.23594 | 26099.585 | 96.77 | | ^3B1 | 2 | 0.4609007 | 12.54174 | 101156.001 | 28.86 | | ^3B1 | 3 | 0.6707118 | 18.25100 | 147204.223 | 95.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1311412 | 3.56853 | 28782.157 | 85.27 | | ^1B2 | 2 | 0.5133152 | 13.96802 | 112659.659 | 12.72 | | ^1B2 | 3 | 0.6748894 | 18.36467 | 148121.101 | 84.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1189185 | 3.23594 | 26099.585 | 96.77 | | ^3B2 | 2 | 0.4609007 | 12.54174 | 101156.001 | 28.86 | | ^3B2 | 3 | 0.6707118 | 18.25100 | 147204.223 | 95.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5104883 | 13.89109 | 112039.238 | 0.12 | | ^1A2 | 2 | 0.8378434 | 22.79888 | 183885.360 | 96.21 | | ^1A2 | 3 | 0.8407756 | 22.87867 | 184528.905 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4563849 | 12.41887 | 100164.913 | 0.36 | | ^3A2 | 2 | 0.8023190 | 21.83221 | 176088.654 | 99.08 | | ^3A2 | 3 | 0.8401532 | 22.86173 | 184392.317 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8513501234 2 ^1A1 -459.6820628132 3 ^1A1 -459.6030577207 1 ^3A1 -460.0391774626 2 ^3A1 -459.6154309182 3 ^3A1 -459.4743873763 1 ^1B1 -460.0583212154 2 ^1B1 -459.6761471928 3 ^1B1 -459.5145729760 1 ^3B1 -460.0705439166 2 ^3B1 -459.7285617169 3 ^3B1 -459.5187505783 1 ^1B2 -460.0583212154 2 ^1B2 -459.6761471928 3 ^1B2 -459.5145729760 1 ^3B2 -460.0705439166 2 ^3B2 -459.7285617169 3 ^3B2 -459.5187505783 1 ^1A2 -459.6789740383 2 ^1A2 -459.3516190196 3 ^1A2 -459.3486868120 1 ^3A2 -459.7330774476 2 ^3A2 -459.3871434249 3 ^3A2 -459.3493091529 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 172.590 69.102 Date and time (Linux) : Thu Jan 16 08:13:05 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 1 minute 9 seconds Date and time (Linux) : Thu Jan 16 08:13:05 2020 Host name : nazare094.cluster