************************************************************************ *************** 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 08:22:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 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 08:22:59 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.007 .-----------------------------------. | --- 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 08:22:59 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -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 08:22:59 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1729323631528814 Iter. 1: Coupled cluster CC2 energy : -460.1729106867148857 Iter. 2: Coupled cluster CC2 energy : -460.1739942670010919 Iter. 3: Coupled cluster CC2 energy : -460.1741774217866805 Iter. 4: Coupled cluster CC2 energy : -460.1741631579924956 Iter. 5: Coupled cluster CC2 energy : -460.1741632253149987 Iter. 6: Coupled cluster CC2 energy : -460.1741636280489161 Iter. 7: Coupled cluster CC2 energy : -460.1741636293396027 CC2 energy converged to within 0.10D-07 is -460.174163629340 Final 2-norm of the CC vector function: 3.02020320D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total MP2 energy: -460.1729323632 Total CC2 energy: -460.1741636293 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441681071 9.3652905948 2 0.6651216357 18.0988803759 3 0.8496911423 23.1212721318 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.829995522252432 @@ 1 2 -459.509041993621111 @@ 1 3 -459.324472487079731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5759 % Double Excitation Contribution : 2.4241 % ||T1||/||T2|| : 6.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039262 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.073756 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047300 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.033961 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4237 % Double Excitation Contribution : 11.5763 % ||T1||/||T2|| : 2.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.918592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.188953 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.124503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.188068 Printed all double excitations greater than 0.068048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3527 % Double Excitation Contribution : 1.6473 % ||T1||/||T2|| : 7.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.701228 | | 3 3 | 1 2 | 50 | | -0.701228 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.031593 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.036498 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.031593 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.036498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025670 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1444515935 3.9307278117 2 0.6159289930 16.7602804745 3 0.7165374555 19.4979760013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.029712035794432 @@ 1 2 -459.558234636342490 @@ 1 3 -459.457626173881408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6632 % Double Excitation Contribution (+/-): 0.0837 % / 0.2531 % ||T1||/||T2|| : 17.2009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.982558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015178 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.012471 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016475 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.014710 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.014710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5455 % Double Excitation Contribution (+/-): 0.1041 % / 1.3504 % ||T1||/||T2|| : 8.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.938692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.050973 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024361 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024361 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029757 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029757 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029757 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4183 % Double Excitation Contribution (+/-): 0.1302 % / 0.4516 % ||T1||/||T2|| : 13.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.979673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.015851 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018749 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.034664 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.015806 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.015806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015254 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483576758 4.0370177156 2 0.6801697751 18.5083610796 3 0.8231110083 22.3979898944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.025805953578185 @@ 2 2 -459.493993854191558 @@ 2 3 -459.351052621036899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1859 % Double Excitation Contribution : 4.8141 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.970191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.162770 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.048457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4615 % Double Excitation Contribution : 7.5385 % ||T1||/||T2|| : 3.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.057037 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061486 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.211145 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.074131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192314 Printed all double excitations greater than 0.054913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution : 2.6005 % ||T1||/||T2|| : 6.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | -0.979648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.062669 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.042522 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035979 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.035018 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.034422 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.035018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287244534 3.5027705582 2 0.6747038848 18.3596266379 3 0.7837623040 21.3272571833 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.045439175957426 @@ 2 2 -459.499459744516969 @@ 2 3 -459.390401325342680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.1611 % / 0.9321 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.986907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.067612 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.023444 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4919 % Double Excitation Contribution (+/-): 0.7709 % / 1.7372 % ||T1||/||T2|| : 6.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968301 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.076166 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.103335 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1963 % / 0.6335 % ||T1||/||T2|| : 10.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041292 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.025061 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483576758 4.0370177156 2 0.6801697751 18.5083610796 3 0.8231110083 22.3979898944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.025805953578185 @@ 3 2 -459.493993854191558 @@ 3 3 -459.351052621036899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1859 % Double Excitation Contribution : 4.8141 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.970191 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.162770 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.048457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4615 % Double Excitation Contribution : 7.5385 % ||T1||/||T2|| : 3.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954232 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.057037 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061486 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.211145 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.074131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.192314 Printed all double excitations greater than 0.054913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution : 2.6005 % ||T1||/||T2|| : 6.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | -0.979648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.035018 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.062669 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035979 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.034422 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.042522 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.035018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287244534 3.5027705582 2 0.6747038848 18.3596266379 3 0.7837623040 21.3272571833 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.045439175957426 @@ 3 2 -459.499459744516969 @@ 3 3 -459.390401325342680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.1611 % / 0.9321 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.986907 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.067612 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.023444 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4919 % Double Excitation Contribution (+/-): 0.7709 % / 1.7372 % ||T1||/||T2|| : 6.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968301 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.076166 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.103335 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1963 % / 0.6335 % ||T1||/||T2|| : 10.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971073 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041292 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.025061 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8489952143 23.1023349693 2 0.8496911502 23.1212723473 3 0.9411340378 25.6095598951 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.325168415020642 @@ 4 2 -459.324472479161955 @@ 4 3 -459.233029591560239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution : 1.5694 % ||T1||/||T2|| : 7.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701476 | | 3 2 | 1 2 | 9 | | 0.701476 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031604 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031604 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031604 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9343 % Double Excitation Contribution : 2.0657 % ||T1||/||T2|| : 6.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699735 | | 3 2 | 1 2 | 9 | | 0.699735 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031526 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031526 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.072841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7616 % Double Excitation Contribution : 93.2384 % ||T1||/||T2|| : 0.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.176962 | | 3 2 | 2 2 | 10 | | -0.176962 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.965053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.052006 Printed all double excitations greater than 0.193120 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8110296624 22.0692397490 2 0.8518366873 23.1796553826 3 0.9347720964 25.4364426640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.363133966948169 @@ 4 2 -459.322326942026109 @@ 4 3 -459.239391532936338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5971 % Double Excitation Contribution (+/-): 0.0995 % / 0.3034 % ||T1||/||T2|| : 15.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704316 | | 3 2 | 1 2 | 9 | | 0.704316 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014712 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014712 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.013353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4029 % Double Excitation Contribution (+/-): 0.0929 % / 0.5042 % ||T1||/||T2|| : 12.9023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704957 | | 3 2 | 1 2 | 9 | | -0.704957 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.037441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5422 % Double Excitation Contribution (+/-): 0.0861 % / 0.3717 % ||T1||/||T2|| : 14.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699178 | | 3 2 | 2 2 | 10 | | 0.699178 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015791 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.016298 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015791 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.016298 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018597 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.016715 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013532 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1741636293396027 Iter. 1: Coupled cluster CCSD energy : -460.1870621258174765 Iter. 2: Coupled cluster CCSD energy : -460.1926543200785318 Iter. 3: Coupled cluster CCSD energy : -460.1930741994704590 Iter. 4: Coupled cluster CCSD energy : -460.1930756483187110 Iter. 5: Coupled cluster CCSD energy : -460.1930544143457951 Iter. 6: Coupled cluster CCSD energy : -460.1930601054860404 Iter. 7: Coupled cluster CCSD energy : -460.1930593249707613 Iter. 8: Coupled cluster CCSD energy : -460.1930594591382260 Iter. 9: Coupled cluster CCSD energy : -460.1930594664448222 CCSD energy converged to within 0.10D-07 is -460.193059466445 Final 2-norm of the CC vector function: 2.38458550D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1741636293 Total CCSD energy: -460.1930594664 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428383355 9.3291056679 2 0.5502253842 14.9723943328 3 0.5995654183 16.3150049568 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.850221130992793 @@ 1 2 -459.642834082200011 @@ 1 3 -459.593494048129344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7780 % Double Excitation Contribution : 6.2220 % ||T1||/||T2|| : 3.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.955660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050867 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.181289 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.060058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193678 Printed all double excitations greater than 0.049888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3876 % Double Excitation Contribution : 52.6124 % ||T1||/||T2|| : 0.9490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.629527 | | 1 1 | 1 5 | 33 | | 0.185837 | | 1 1 | 6 5 | 38 | | -0.138912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.149106 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.516136 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.157512 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.250376 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.250376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.137677 Printed all double excitations greater than 0.145069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4926 % Double Excitation Contribution : 99.5074 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.039047 | | 2 2 | 2 2 | 45 | | -0.030543 | | 3 3 | 1 2 | 50 | | 0.039047 | | 3 3 | 2 2 | 51 | | 0.030543 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.653527 | | 1 1 2 2 | 6 1 2 2 | 29 24 | 1808 | -0.208594 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.653527 | | 1 1 3 3 | 6 1 2 2 | 31 26 | 2430 | 0.208594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.014037 Printed all double excitations greater than 0.199507 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1488442445 4.0502579244 2 0.5802512396 15.7894394202 3 0.7162990349 19.4914882482 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.044215221949798 @@ 1 2 -459.612808226803224 @@ 1 3 -459.476760431533307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5490 % Double Excitation Contribution (+/-): 0.0852 % / 0.3657 % ||T1||/||T2|| : 14.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017321 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.014807 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.015422 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013499 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015769 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018191 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4380 % Double Excitation Contribution (+/-): 0.1014 % / 4.4607 % ||T1||/||T2|| : 4.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.937763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.117398 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.052767 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051583 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051583 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.052767 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051583 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.1179 % / 1.1685 % ||T1||/||T2|| : 8.7599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.974834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.075601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1371017600 3.7307286680 2 0.5617479531 15.2859393806 3 0.6840994672 18.6152934390 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.055957706416905 @@ 2 2 -459.631311513359435 @@ 2 3 -459.508959999273316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8481 % Double Excitation Contribution : 12.1519 % ||T1||/||T2|| : 2.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.931207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298940 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.069912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187455 Printed all double excitations greater than 0.069719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9937 % Double Excitation Contribution : 88.0063 % ||T1||/||T2|| : 0.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.294076 | | 1 2 | 2 2 | 25 | | -0.128854 | | 1 2 | 6 2 | 29 | | -0.120779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.896471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.069264 Printed all double excitations greater than 0.187623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2322 % Double Excitation Contribution : 14.7678 % ||T1||/||T2|| : 2.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.916371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.228839 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.115587 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.205350 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.095061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.184643 Printed all double excitations greater than 0.076858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1230578059 3.3485732363 2 0.5101220290 13.8811265238 3 0.6785149605 18.4633312811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.070001660548314 @@ 2 2 -459.682937437492058 @@ 2 3 -459.514544505991580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3711 % Double Excitation Contribution (+/-): 0.1039 % / 2.5250 % ||T1||/||T2|| : 6.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.133777 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5941 % Double Excitation Contribution (+/-): 1.4543 % / 71.9516 % ||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 2 | 24 | | 0.425209 | | 1 2 | 2 2 | 25 | | -0.157302 | | 1 2 | 6 2 | 29 | | -0.228813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.812598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.103139 Printed all double excitations greater than 0.171354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5098 % Double Excitation Contribution (+/-): 0.2564 % / 3.2338 % ||T1||/||T2|| : 5.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.959051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.091770 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.115920 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.042121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1371017600 3.7307286680 2 0.5617479531 15.2859393806 3 0.6840994672 18.6152934390 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.055957706416905 @@ 3 2 -459.631311513359435 @@ 3 3 -459.508959999273316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8481 % Double Excitation Contribution : 12.1519 % ||T1||/||T2|| : 2.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.931207 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298940 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.069912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187455 Printed all double excitations greater than 0.069719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9937 % Double Excitation Contribution : 88.0063 % ||T1||/||T2|| : 0.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.294076 | | 1 3 | 2 2 | 27 | | -0.128854 | | 1 3 | 6 2 | 31 | | -0.120779 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.896471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.069264 Printed all double excitations greater than 0.187623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2322 % Double Excitation Contribution : 14.7678 % ||T1||/||T2|| : 2.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.916371 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.228839 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.115587 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.205350 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.095061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.184643 Printed all double excitations greater than 0.076858 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1230578059 3.3485732363 2 0.5101220290 13.8811265238 3 0.6785149605 18.4633312811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.070001660548314 @@ 3 2 -459.682937437492058 @@ 3 3 -459.514544505991580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3711 % Double Excitation Contribution (+/-): 0.1039 % / 2.5250 % ||T1||/||T2|| : 6.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978678 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.133777 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5941 % Double Excitation Contribution (+/-): 1.4543 % / 71.9516 % ||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 2 | 26 | | 0.425209 | | 1 3 | 2 2 | 27 | | -0.157302 | | 1 3 | 6 2 | 31 | | -0.228813 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.812598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.103139 Printed all double excitations greater than 0.171354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5098 % Double Excitation Contribution (+/-): 0.2564 % / 3.2338 % ||T1||/||T2|| : 5.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.959051 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.091770 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.115920 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.042121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5995655251 16.3150078620 2 0.8405649568 22.8729359930 3 0.8436764013 22.9576027055 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.593493941366262 @@ 4 2 -459.352494509643009 @@ 4 3 -459.349383065113443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2652 % Double Excitation Contribution : 99.7348 % ||T1||/||T2|| : 0.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.028650 | | 2 3 | 2 2 | 16 | | -0.022413 | | 3 2 | 1 2 | 9 | | -0.028650 | | 3 2 | 2 2 | 10 | | -0.022413 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.010300 Printed all double excitations greater than 0.199735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5978 % Double Excitation Contribution : 3.4022 % ||T1||/||T2|| : 5.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694965 | | 3 2 | 1 2 | 9 | | 0.694965 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039846 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039846 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039846 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039846 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.037731 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.037731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6156 % Double Excitation Contribution : 3.3844 % ||T1||/||T2|| : 5.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694975 | | 3 2 | 1 2 | 9 | | 0.694975 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038137 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038137 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.039233 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.039233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036794 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5438344987 14.7984894917 2 0.8053258079 21.9140299719 3 0.8432116326 22.9449557049 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.649224967709188 @@ 4 2 -459.387733658582590 @@ 4 3 -459.349847833849537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7963 % Double Excitation Contribution (+/-): 0.2232 % / 98.9805 % ||T1||/||T2|| : 0.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.049880 | | 2 3 | 2 2 | 16 | | -0.038643 | | 3 2 | 1 2 | 9 | | 0.049880 | | 3 2 | 2 2 | 10 | | 0.038643 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.954982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.017847 Printed all double excitations greater than 0.199202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2115 % Double Excitation Contribution (+/-): 0.0991 % / 0.6893 % ||T1||/||T2|| : 11.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703140 | | 3 2 | 1 2 | 9 | | 0.703140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019162 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019974 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019162 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019974 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018726 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9664 % Double Excitation Contribution (+/-): 0.1205 % / 0.9132 % ||T1||/||T2|| : 9.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703405 | | 3 2 | 1 2 | 9 | | -0.703405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.014242 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.004774 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.013043 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.007387 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.004774 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.006145 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.007387 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.006145 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.013043 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.008661 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.005216 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005559 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.004692 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.011918 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.009455 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006116 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011918 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | -0.004882 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.019762 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005040 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004617 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006285 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.010104 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005324 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006116 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011918 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.008661 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.004882 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019762 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006285 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.005216 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.005040 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005559 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.004617 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.010104 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.004692 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005324 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.011918 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.009455 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.004610 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.010027 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005717 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006430 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.016830 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.016583 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.004877 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.010688 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007256 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.004610 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.006605 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.004610 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.005843 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.004877 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007020 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.010688 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.011306 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.010027 | | 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | 0.004854 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.010027 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.016298 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007256 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007020 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006790 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.011306 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.007392 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005717 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005717 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.004610 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.010027 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005717 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.016830 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006430 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.006605 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.004077 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.006831 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | 0.004854 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006822 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.006965 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.015532 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (-) 1532 | 0.004473 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005666 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006116 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.015532 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.016487 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.019217 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004234 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004195 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.006382 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.008177 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.007581 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.015532 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.006967 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.005574 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004629 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.006967 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (-) 1844 | -0.004473 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005666 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006116 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.015532 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.019217 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004234 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.004195 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.016487 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004629 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.005574 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.008177 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.006382 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.007581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.004067 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1930594664448222 Iter. 1: Coupled cluster CC3 energy : -460.1964458346459423 Iter. 2: Coupled cluster CC3 energy : -460.1968423809611295 Iter. 3: Coupled cluster CC3 energy : -460.1971179303153008 Iter. 4: Coupled cluster CC3 energy : -460.1971427664580574 Iter. 5: Coupled cluster CC3 energy : -460.1971412771091536 Iter. 6: Coupled cluster CC3 energy : -460.1971400656551623 Iter. 7: Coupled cluster CC3 energy : -460.1971397770750514 Iter. 8: Coupled cluster CC3 energy : -460.1971397230913681 Iter. 9: Coupled cluster CC3 energy : -460.1971397314682690 CC3 energy converged to within 0.10D-07 is -460.197139731468 Final 2-norm of the CC vector function: 4.25811919D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1930594664 Total CC3 energy: -460.1971397315 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.599565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372355949 9.1766473408 2 0.5046513139 13.7322607938 3 0.5055706903 13.7572782990 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.859904136615683 @@ 1 2 -459.692488417598440 @@ 1 3 -459.691569041169487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5636 % Double Excitation Contribution : 7.4364 % ||T1||/||T2|| : 3.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.949899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058269 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.207600 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056353 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7836 % Double Excitation Contribution : 71.2164 % ||T1||/||T2|| : 0.6357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.464034 | | 1 1 | 1 5 | 33 | | 0.203973 | | 1 1 | 6 5 | 38 | | -0.117840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.507651 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408866 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.107301 Printed all double excitations greater than 0.168780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2210 % Double Excitation Contribution : 99.7790 % ||T1||/||T2|| : 0.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.022445 | | 2 2 | 2 2 | 45 | | -0.024470 | | 3 3 | 1 2 | 50 | | 0.022445 | | 3 3 | 2 2 | 51 | | 0.024470 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.668366 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.668366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.009402 Printed all double excitations greater than 0.199779 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= 0.505571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337584 9.186137 2 0.506992 13.795948 3 0.509761 13.871295 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= 0.509761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337570 9.185757 2 0.506891 13.793210 3 0.509585 13.866512 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= 0.509585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337571 9.185772 2 0.506894 13.793297 3 0.509592 13.866696 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.687548017255722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6060 % Double Excitation Contribution : 7.3940 % ||T1||/||T2|| : 3.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.950096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057927 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.206743 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056140 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5126 % Double Excitation Contribution : 70.4874 % ||T1||/||T2|| : 0.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.470727 | | 1 1 | 1 5 | 33 | | 0.204792 | | 1 1 | 6 5 | 38 | | -0.119299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.510993 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.401724 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.401724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.108651 Printed all double excitations greater than 0.167914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2283 % Double Excitation Contribution : 99.7717 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.023035 | | 2 2 | 2 2 | 45 | | -0.024667 | | 3 3 | 1 2 | 50 | | 0.023035 | | 3 3 | 2 2 | 51 | | 0.024667 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.667660 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.667660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.009556 Printed all double excitations greater than 0.199772 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= 0.506894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337580 9.186013 2 0.506943 13.794629 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.690196415781031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6064 % Double Excitation Contribution : 7.3936 % ||T1||/||T2|| : 3.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.950099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057924 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.206732 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056137 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5113 % Double Excitation Contribution : 70.4887 % ||T1||/||T2|| : 0.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.470731 | | 1 1 | 1 5 | 33 | | 0.204750 | | 1 1 | 6 5 | 38 | | -0.119300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.511004 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.401724 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.401724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.108649 Printed all double excitations greater than 0.167915 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338147 9.201443 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338145 9.201400 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 -459.858994477342037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6790 % Double Excitation Contribution : 7.3210 % ||T1||/||T2|| : 3.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.950438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057440 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.205232 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.055751 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.058004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054115 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501011663 4.0844605053 2 0.5737157949 15.6116009223 3 0.7150066405 19.4563204086 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.047038565213882 @@ 1 2 -459.623423936571271 @@ 1 3 -459.482133090920797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5183 % Double Excitation Contribution (+/-): 0.0881 % / 0.3936 % ||T1||/||T2|| : 14.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.982027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019279 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015713 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016124 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013902 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016106 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018731 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3628 % Double Excitation Contribution (+/-): 0.1224 % / 5.5148 % ||T1||/||T2|| : 4.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.138594 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054121 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057309 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057309 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054121 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057309 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.1314 % / 1.3724 % ||T1||/||T2|| : 8.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.084732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 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= 0.715007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150101 4.084468 2 0.573716 15.611606 3 0.715008 19.456346 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 -459.482132167019529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5183 % Double Excitation Contribution (+/-): 0.0881 % / 0.3936 % ||T1||/||T2|| : 14.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.982027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019279 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015713 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016124 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013902 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016106 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018731 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3628 % Double Excitation Contribution (+/-): 0.1224 % / 5.5148 % ||T1||/||T2|| : 4.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.138594 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054121 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057309 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057309 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054121 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057309 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.1314 % / 1.3724 % ||T1||/||T2|| : 8.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.973408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.084732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 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= 0.573716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150165 4.086198 2 0.574294 15.627343 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= 0.574294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150165 4.086195 2 0.574294 15.627341 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 -459.622845486470169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5200 % Double Excitation Contribution (+/-): 0.0879 % / 0.3921 % ||T1||/||T2|| : 14.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.982022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019145 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015668 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016098 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013890 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016088 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018709 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4382 % Double Excitation Contribution (+/-): 0.1210 % / 5.4408 % ||T1||/||T2|| : 4.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.933317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.137034 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054073 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056981 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056981 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054073 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056981 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047167 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150336 4.090859 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150336 4.090858 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 -460.046803459384080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5243 % Double Excitation Contribution (+/-): 0.0874 % / 0.3883 % ||T1||/||T2|| : 14.4640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.982007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018838 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015550 | | 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016005 | | 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013846 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016033 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018649 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.684099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290261260 3.5109794879 2 0.5089767131 13.8499608942 3 0.6746682115 18.3586559166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.068113605462202 @@ 2 2 -459.688163018362332 @@ 2 3 -459.522471519996031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5351 % Double Excitation Contribution : 15.4649 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.913003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.346709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7988 % Double Excitation Contribution : 87.2012 % ||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 2 | 24 | | 0.328800 | | 1 2 | 2 2 | 25 | | -0.080621 | | 1 2 | 6 2 | 29 | | -0.107247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.071551 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6019 % Double Excitation Contribution : 15.3981 % ||T1||/||T2|| : 2.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.913718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156069 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.119809 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.272118 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.099940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183959 Printed all double excitations greater than 0.078481 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= 0.674668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129067 3.512080 2 0.509199 13.856011 3 0.674706 18.359689 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 -459.522433558856335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5512 % Double Excitation Contribution : 15.4488 % ||T1||/||T2|| : 2.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.913094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.346486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183903 Printed all double excitations greater than 0.078610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7939 % Double Excitation Contribution : 87.2061 % ||T1||/||T2|| : 0.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.328667 | | 1 2 | 2 2 | 25 | | -0.080785 | | 1 2 | 6 2 | 29 | | -0.107297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.071537 Printed all double excitations greater than 0.186768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6131 % Double Excitation Contribution : 15.3869 % ||T1||/||T2|| : 2.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.913787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156340 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.119858 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.271749 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.099929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183971 Printed all double excitations greater than 0.078452 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= 0.509199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129737 3.530322 2 0.512805 13.954122 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= 0.512805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129724 3.529959 2 0.512731 13.952115 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.684408936545253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8048 % Double Excitation Contribution : 15.1952 % ||T1||/||T2|| : 2.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.914505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.342985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184179 Printed all double excitations greater than 0.077962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7182 % Double Excitation Contribution : 87.2818 % ||T1||/||T2|| : 0.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.326553 | | 1 2 | 2 2 | 25 | | -0.083390 | | 1 2 | 6 2 | 29 | | -0.108180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.071325 Printed all double excitations greater than 0.186849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131024 3.565332 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131020 3.565226 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 -460.066120071740784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2664 % Double Excitation Contribution : 14.7336 % ||T1||/||T2|| : 2.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.917064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.336551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184680 Printed all double excitations greater than 0.076769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.678515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173205141 3.1924535851 2 0.4555847941 12.3970928727 3 0.6704772770 18.2446147883 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.079819217360239 @@ 2 2 -459.741554937358273 @@ 2 3 -459.526662454476138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5844 % Double Excitation Contribution (+/-): 0.1097 % / 3.3060 % ||T1||/||T2|| : 5.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.158370 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1222 % Double Excitation Contribution (+/-): 1.2954 % / 69.5824 % ||T1||/||T2|| : 0.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.481411 | | 1 2 | 6 2 | 29 | | -0.202995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.804820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.107930 Printed all double excitations greater than 0.168378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5101 % Double Excitation Contribution (+/-): 0.6101 % / 3.8798 % ||T1||/||T2|| : 4.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.957384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.070349 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067970 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.150474 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042379 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= 0.670477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117342 3.193029 2 0.455783 12.402492 3 0.670504 18.245346 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 -459.526635583967391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5877 % Double Excitation Contribution (+/-): 0.1097 % / 3.3026 % ||T1||/||T2|| : 5.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.158264 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1115 % Double Excitation Contribution (+/-): 1.2962 % / 69.5923 % ||T1||/||T2|| : 0.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.481229 | | 1 2 | 6 2 | 29 | | -0.203078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.804854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.107910 Printed all double excitations greater than 0.168391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5161 % Double Excitation Contribution (+/-): 0.6080 % / 3.8759 % ||T1||/||T2|| : 4.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.957427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.070422 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067830 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.150331 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042351 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= 0.455783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117991 3.210698 2 0.460558 12.532421 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= 0.460558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117981 3.210413 2 0.460463 12.529827 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.736677036329411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6697 % Double Excitation Contribution (+/-): 0.1088 % / 3.2215 % ||T1||/||T2|| : 5.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.155837 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8838 % Double Excitation Contribution (+/-): 1.3134 % / 69.8028 % ||T1||/||T2|| : 0.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.477129 | | 1 2 | 2 2 | 25 | | -0.110735 | | 1 2 | 6 2 | 29 | | -0.205203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.805430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.107487 Printed all double excitations greater than 0.168661 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118850 3.234074 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118849 3.234058 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 -460.078290299824232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7701 % Double Excitation Contribution (+/-): 0.1079 % / 3.1219 % ||T1||/||T2|| : 5.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.975315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.152818 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035944 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.684099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1290261260 3.5109794879 2 0.5089767131 13.8499608942 3 0.6746682115 18.3586559166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.068113605462202 @@ 3 2 -459.688163018362332 @@ 3 3 -459.522471519996031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5351 % Double Excitation Contribution : 15.4649 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.913003 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.346709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7988 % Double Excitation Contribution : 87.2012 % ||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 2 | 26 | | 0.328800 | | 1 3 | 2 2 | 27 | | -0.080621 | | 1 3 | 6 2 | 31 | | -0.107247 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.071551 Printed all double excitations greater than 0.186763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6019 % Double Excitation Contribution : 15.3981 % ||T1||/||T2|| : 2.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.913718 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156069 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.119809 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.272118 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.099940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183959 Printed all double excitations greater than 0.078481 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= 0.674668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129067 3.512080 2 0.509199 13.856011 3 0.674706 18.359689 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 -459.522433558856278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5512 % Double Excitation Contribution : 15.4488 % ||T1||/||T2|| : 2.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.913094 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.346486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.183903 Printed all double excitations greater than 0.078610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7939 % Double Excitation Contribution : 87.2061 % ||T1||/||T2|| : 0.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.328667 | | 1 3 | 2 2 | 27 | | -0.080785 | | 1 3 | 6 2 | 31 | | -0.107297 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.071537 Printed all double excitations greater than 0.186768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6131 % Double Excitation Contribution : 15.3869 % ||T1||/||T2|| : 2.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.913787 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156340 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.119858 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.271749 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.099929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.183971 Printed all double excitations greater than 0.078452 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= 0.509199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129737 3.530322 2 0.512805 13.954122 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= 0.512805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129724 3.529959 2 0.512731 13.952115 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.684408936545253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8048 % Double Excitation Contribution : 15.1952 % ||T1||/||T2|| : 2.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.914505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.342985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184179 Printed all double excitations greater than 0.077962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7182 % Double Excitation Contribution : 87.2818 % ||T1||/||T2|| : 0.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.326553 | | 1 3 | 2 2 | 27 | | -0.083390 | | 1 3 | 6 2 | 31 | | -0.108180 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.071325 Printed all double excitations greater than 0.186849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131024 3.565332 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131020 3.565226 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 -460.066120071740784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2664 % Double Excitation Contribution : 14.7336 % ||T1||/||T2|| : 2.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.917064 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.336551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.184680 Printed all double excitations greater than 0.076769 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.678515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173205141 3.1924535851 2 0.4555847941 12.3970928727 3 0.6704772770 18.2446147883 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.079819217360239 @@ 3 2 -459.741554937358273 @@ 3 3 -459.526662454476138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5844 % Double Excitation Contribution (+/-): 0.1097 % / 3.3060 % ||T1||/||T2|| : 5.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974262 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.158370 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1222 % Double Excitation Contribution (+/-): 1.2954 % / 69.5824 % ||T1||/||T2|| : 0.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.481411 | | 1 3 | 6 2 | 31 | | -0.202995 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.804820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.107930 Printed all double excitations greater than 0.168378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5101 % Double Excitation Contribution (+/-): 0.6101 % / 3.8798 % ||T1||/||T2|| : 4.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.957384 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.070349 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067970 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.150474 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042379 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= 0.670477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117342 3.193029 2 0.455783 12.402492 3 0.670504 18.245346 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 -459.526635583967391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5877 % Double Excitation Contribution (+/-): 0.1097 % / 3.3026 % ||T1||/||T2|| : 5.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974281 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.158264 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1115 % Double Excitation Contribution (+/-): 1.2962 % / 69.5923 % ||T1||/||T2|| : 0.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.481229 | | 1 3 | 6 2 | 31 | | -0.203078 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.804854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.107910 Printed all double excitations greater than 0.168391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5161 % Double Excitation Contribution (+/-): 0.6080 % / 3.8759 % ||T1||/||T2|| : 4.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.957427 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.070422 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067830 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.150331 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042351 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= 0.455783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117991 3.210698 2 0.460558 12.532421 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= 0.460558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117981 3.210413 2 0.460463 12.529827 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.736677036329411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6697 % Double Excitation Contribution (+/-): 0.1088 % / 3.2215 % ||T1||/||T2|| : 5.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974747 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.155837 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8838 % Double Excitation Contribution (+/-): 1.3134 % / 69.8028 % ||T1||/||T2|| : 0.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.477129 | | 1 3 | 2 2 | 27 | | -0.110735 | | 1 3 | 6 2 | 31 | | -0.205203 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.805430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.107487 Printed all double excitations greater than 0.168661 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118850 3.234074 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118849 3.234058 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 -460.078290299824232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7701 % Double Excitation Contribution (+/-): 0.1079 % / 3.1219 % ||T1||/||T2|| : 5.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.975315 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.152818 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035944 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.843676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4923762408 13.3982390653 2 0.8379836350 22.8026946529 3 0.8408406008 22.8804366474 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.704763490629944 @@ 4 2 -459.359156096494075 @@ 4 3 -459.356299130680839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1041 % Double Excitation Contribution : 99.8959 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.014843 | | 2 3 | 2 2 | 16 | | -0.017297 | | 3 2 | 1 2 | 9 | | -0.014843 | | 3 2 | 2 2 | 10 | | -0.017297 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.006454 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2142 % Double Excitation Contribution : 3.7858 % ||T1||/||T2|| : 5.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693575 | | 3 2 | 1 2 | 9 | | 0.693575 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1254 % Double Excitation Contribution : 3.8746 % ||T1||/||T2|| : 4.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693234 | | 3 2 | 1 2 | 9 | | 0.693234 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.045429 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.045429 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.046488 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.046488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039368 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= 0.840841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492553 13.403054 2 0.837986 22.802760 3 0.840844 22.880525 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 -459.356295870905228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1042 % Double Excitation Contribution : 99.8958 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.014862 | | 2 3 | 2 2 | 16 | | -0.017298 | | 3 2 | 1 2 | 9 | | -0.014862 | | 3 2 | 2 2 | 10 | | -0.017298 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.006457 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2142 % Double Excitation Contribution : 3.7858 % ||T1||/||T2|| : 5.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693575 | | 3 2 | 1 2 | 9 | | 0.693575 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1254 % Double Excitation Contribution : 3.8746 % ||T1||/||T2|| : 4.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693234 | | 3 2 | 1 2 | 9 | | 0.693234 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.045429 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.045429 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.046488 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.046488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039368 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= 0.837986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492731 13.407883 2 0.837988 22.802826 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 -459.359151253074174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1043 % Double Excitation Contribution : 99.8957 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.014871 | | 2 3 | 2 2 | 16 | | -0.017303 | | 3 2 | 1 2 | 9 | | -0.014871 | | 3 2 | 2 2 | 10 | | -0.017303 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.006460 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2142 % Double Excitation Contribution : 3.7858 % ||T1||/||T2|| : 5.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693575 | | 3 2 | 1 2 | 9 | | 0.693575 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 | | 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 | | 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510302 13.886020 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509559 13.865805 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509591 13.866670 Converged root to diff. -0.000032 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.687548961082257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1205 % Double Excitation Contribution : 99.8795 % ||T1||/||T2|| : 0.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.016741 | | 2 3 | 2 2 | 16 | | -0.017910 | | 3 2 | 1 2 | 9 | | -0.016741 | | 3 2 | 2 2 | 10 | | -0.017910 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.006942 Printed all double excitations greater than 0.199879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.843212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4355904584 11.8530193219 2 0.8025277170 21.8378900453 3 0.8402640569 22.8647480898 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.761549273063167 @@ 4 2 -459.394612014511040 @@ 4 3 -459.356875674580067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2960 % Double Excitation Contribution (+/-): 0.1668 % / 99.5372 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.025351 | | 2 3 | 2 2 | 16 | | -0.028934 | | 3 2 | 1 2 | 9 | | 0.025351 | | 3 2 | 2 2 | 10 | | 0.028934 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.010881 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.1042 % / 0.8172 % ||T1||/||T2|| : 10.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702657 | | 3 2 | 1 2 | 9 | | 0.702657 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019478 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025898 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019478 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025898 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021776 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.1597 % / 1.1044 % ||T1||/||T2|| : 8.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702608 | | 3 2 | 1 2 | 9 | | -0.702608 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.026549 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.026549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 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= 0.840264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435781 11.858210 2 0.802530 21.837941 3 0.840266 22.864809 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 -459.356873418486032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2965 % Double Excitation Contribution (+/-): 0.1669 % / 99.5366 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.025385 | | 2 3 | 2 2 | 16 | | -0.028950 | | 3 2 | 1 2 | 9 | | 0.025385 | | 3 2 | 2 2 | 10 | | 0.028950 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.010890 Printed all double excitations greater than 0.199703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.1042 % / 0.8172 % ||T1||/||T2|| : 10.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702657 | | 3 2 | 1 2 | 9 | | 0.702657 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019478 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025898 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019478 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025898 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021776 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7358 % Double Excitation Contribution (+/-): 0.1597 % / 1.1044 % ||T1||/||T2|| : 8.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702608 | | 3 2 | 1 2 | 9 | | -0.702608 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.026549 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.026549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 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= 0.802530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438158 11.922876 2 0.802567 21.838968 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 -459.394572405696238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3025 % Double Excitation Contribution (+/-): 0.1680 % / 99.5294 % ||T1||/||T2|| : 0.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.025798 | | 2 3 | 2 2 | 16 | | -0.029106 | | 3 2 | 1 2 | 9 | | 0.025798 | | 3 2 | 2 2 | 10 | | 0.029106 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.011001 Printed all double excitations greater than 0.199697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0796 % Double Excitation Contribution (+/-): 0.1041 % / 0.8163 % ||T1||/||T2|| : 10.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702661 | | 3 2 | 1 2 | 9 | | 0.702661 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019472 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025870 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019472 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025870 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021764 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019187 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456366 12.418363 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455617 12.397980 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455648 12.398824 Converged root to diff. -0.000031 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.741491312952292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3540 % Double Excitation Contribution (+/-): 0.1763 % / 99.4697 % ||T1||/||T2|| : 0.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.029271 | | 2 3 | 2 2 | 16 | | -0.030215 | | 3 2 | 1 2 | 9 | | 0.029271 | | 3 2 | 2 2 | 10 | | 0.030215 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.967724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.011899 Printed all double excitations greater than 0.199646 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0096256081 Total MP2 energy: -460.1729323632 Total CC2 energy: -460.1741636293 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3441681 | 9.36529 | 75536.168 | 97.58 | | ^1A1 | 2 | 0.6651216 | 18.09888 | 145977.324 | 88.42 | | ^1A1 | 3 | 0.8496911 | 23.12127 | 186485.649 | 98.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1444516 | 3.93073 | 31703.460 | 99.66 | | ^3A1 | 2 | 0.6159290 | 16.76028 | 135180.787 | 98.55 | | ^3A1 | 3 | 0.7165375 | 19.49798 | 157261.792 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1483577 | 4.03702 | 32560.746 | 95.19 | | ^1B1 | 2 | 0.6801698 | 18.50836 | 149280.009 | 92.46 | | ^1B1 | 3 | 0.8231110 | 22.39799 | 180651.983 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1287245 | 3.50277 | 28251.752 | 98.91 | | ^3B1 | 2 | 0.6747039 | 18.35963 | 148080.385 | 97.49 | | ^3B1 | 3 | 0.7837623 | 21.32726 | 172015.941 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1483577 | 4.03702 | 32560.746 | 95.19 | | ^1B2 | 2 | 0.6801698 | 18.50836 | 149280.009 | 92.46 | | ^1B2 | 3 | 0.8231110 | 22.39799 | 180651.983 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1287245 | 3.50277 | 28251.752 | 98.91 | | ^3B2 | 2 | 0.6747039 | 18.35963 | 148080.385 | 97.49 | | ^3B2 | 3 | 0.7837623 | 21.32726 | 172015.941 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8489952 | 23.10233 | 186332.910 | 98.43 | | ^1A2 | 2 | 0.8496912 | 23.12127 | 186485.650 | 97.93 | | ^1A2 | 3 | 0.9411340 | 25.60956 | 206555.044 | 6.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8110297 | 22.06924 | 178000.435 | 99.60 | | ^3A2 | 2 | 0.8518367 | 23.17966 | 186956.541 | 99.40 | | ^3A2 | 3 | 0.9347721 | 25.43644 | 205158.759 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8299955223 2 ^1A1 -459.5090419936 3 ^1A1 -459.3244724871 1 ^3A1 -460.0297120358 2 ^3A1 -459.5582346363 3 ^3A1 -459.4576261739 1 ^1B1 -460.0258059536 2 ^1B1 -459.4939938542 3 ^1B1 -459.3510526210 1 ^3B1 -460.0454391760 2 ^3B1 -459.4994597445 3 ^3B1 -459.3904013253 1 ^1B2 -460.0258059536 2 ^1B2 -459.4939938542 3 ^1B2 -459.3510526210 1 ^3B2 -460.0454391760 2 ^3B2 -459.4994597445 3 ^3B2 -459.3904013253 1 ^1A2 -459.3251684150 2 ^1A2 -459.3244724792 3 ^1A2 -459.2330295916 1 ^3A2 -459.3631339669 2 ^3A2 -459.3223269420 3 ^3A2 -459.2393915329 Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1741636293 Total CCSD energy: -460.1930594664 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3428383 | 9.32911 | 75244.317 | 93.78 | | ^1A1 | 2 | 0.5502254 | 14.97239 | 120760.512 | 47.39 | | ^1A1 | 3 | 0.5995654 | 16.31500 | 131589.398 | 0.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1488442 | 4.05026 | 32667.535 | 99.55 | | ^3A1 | 2 | 0.5802512 | 15.78944 | 127350.426 | 95.44 | | ^3A1 | 3 | 0.7162990 | 19.49149 | 157209.465 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1371018 | 3.73073 | 30090.358 | 87.85 | | ^1B1 | 2 | 0.5617480 | 15.28594 | 123289.424 | 11.99 | | ^1B1 | 3 | 0.6840995 | 18.61529 | 150142.477 | 85.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1230578 | 3.34857 | 27008.066 | 97.37 | | ^3B1 | 2 | 0.5101220 | 13.88113 | 111958.843 | 26.59 | | ^3B1 | 3 | 0.6785150 | 18.46333 | 148916.819 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1371018 | 3.73073 | 30090.358 | 87.85 | | ^1B2 | 2 | 0.5617480 | 15.28594 | 123289.424 | 11.99 | | ^1B2 | 3 | 0.6840995 | 18.61529 | 150142.477 | 85.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1230578 | 3.34857 | 27008.066 | 97.37 | | ^3B2 | 2 | 0.5101220 | 13.88113 | 111958.843 | 26.59 | | ^3B2 | 3 | 0.6785150 | 18.46333 | 148916.819 | 96.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5995655 | 16.31501 | 131589.421 | 0.27 | | ^1A2 | 2 | 0.8405650 | 22.87294 | 184482.682 | 96.60 | | ^1A2 | 3 | 0.8436764 | 22.95760 | 185165.565 | 96.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5438345 | 14.79849 | 119357.875 | 0.80 | | ^3A2 | 2 | 0.8053258 | 21.91403 | 176748.583 | 99.21 | | ^3A2 | 3 | 0.8432116 | 22.94496 | 185063.561 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8502211310 2 ^1A1 -459.6428340822 3 ^1A1 -459.5934940481 1 ^3A1 -460.0442152219 2 ^3A1 -459.6128082268 3 ^3A1 -459.4767604315 1 ^1B1 -460.0559577064 2 ^1B1 -459.6313115134 3 ^1B1 -459.5089599993 1 ^3B1 -460.0700016605 2 ^3B1 -459.6829374375 3 ^3B1 -459.5145445060 1 ^1B2 -460.0559577064 2 ^1B2 -459.6313115134 3 ^1B2 -459.5089599993 1 ^3B2 -460.0700016605 2 ^3B2 -459.6829374375 3 ^3B2 -459.5145445060 1 ^1A2 -459.5934939414 2 ^1A2 -459.3524945096 3 ^1A2 -459.3493830651 1 ^3A2 -459.6492249677 2 ^3A2 -459.3877336586 3 ^3A2 -459.3498478338 Total SCF energy: -460.0096256081 Total RSTAR energy: -460.1930594664 Total CC3 energy: -460.1971397315 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3381453 | 9.20140 | 74214.304 | 92.68 | | ^1A1 | 2 | 0.5069433 | 13.79463 | 111261.196 | 29.51 | | ^1A1 | 3 | 0.5095917 | 13.86670 | 111842.453 | 0.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1503363 | 4.09086 | 32994.998 | 99.52 | | ^3A1 | 2 | 0.5742942 | 15.62734 | 126043.017 | 94.44 | | ^3A1 | 3 | 0.7150076 | 19.45635 | 156926.020 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1310197 | 3.56523 | 28755.491 | 85.27 | | ^1B1 | 2 | 0.5127308 | 13.95211 | 112531.401 | 12.72 | | ^1B1 | 3 | 0.6747062 | 18.35969 | 148080.887 | 84.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1188494 | 3.23406 | 26084.435 | 96.77 | | ^3B1 | 2 | 0.4604627 | 12.52983 | 101059.879 | 28.88 | | ^3B1 | 3 | 0.6705041 | 18.24535 | 147158.649 | 95.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1310197 | 3.56523 | 28755.491 | 85.27 | | ^1B2 | 2 | 0.5127308 | 13.95211 | 112531.401 | 12.72 | | ^1B2 | 3 | 0.6747062 | 18.35969 | 148080.887 | 84.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1188494 | 3.23406 | 26084.435 | 96.77 | | ^3B2 | 2 | 0.4604627 | 12.52983 | 101059.879 | 28.88 | | ^3B2 | 3 | 0.6705041 | 18.24535 | 147158.649 | 95.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5095908 | 13.86667 | 111842.245 | 0.12 | | ^1A2 | 2 | 0.8379885 | 22.80283 | 183917.211 | 96.21 | | ^1A2 | 3 | 0.8408439 | 22.88053 | 184543.895 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4556484 | 12.39882 | 100003.268 | 0.35 | | ^3A2 | 2 | 0.8025673 | 21.83897 | 176143.166 | 99.08 | | ^3A2 | 3 | 0.8402663 | 22.86481 | 184417.138 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8589944773 2 ^1A1 -459.6901964158 3 ^1A1 -459.6875480173 1 ^3A1 -460.0468034594 2 ^3A1 -459.6228454865 3 ^3A1 -459.4821321670 1 ^1B1 -460.0661200717 2 ^1B1 -459.6844089365 3 ^1B1 -459.5224335589 1 ^3B1 -460.0782902998 2 ^3B1 -459.7366770363 3 ^3B1 -459.5266355840 1 ^1B2 -460.0661200717 2 ^1B2 -459.6844089365 3 ^1B2 -459.5224335589 1 ^3B2 -460.0782902998 2 ^3B2 -459.7366770363 3 ^3B2 -459.5266355840 1 ^1A2 -459.6875489611 2 ^1A2 -459.3591512531 3 ^1A2 -459.3562958709 1 ^3A2 -459.7414913130 2 ^3A2 -459.3945724057 3 ^3A2 -459.3568734185 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 412.534 125.698 Date and time (Linux) : Thu Jan 16 08:25:04 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 53 seconds Total wall time used in DALTON: 2 minutes 6 seconds Date and time (Linux) : Thu Jan 16 08:25:04 2020 Host name : nazare094.cluster