************************************************************************ *************** 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) : Wed Oct 9 15:35:31 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.40357083 Isotope 1 5 : 0.00000000 0.00000000 -0.69642917 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.361739 0.000000 1.000000 0.000000 IC 2.361739 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213986.01 MHz ( 7.137805 cm-1) @ Nuclear repulsion energy : 40.909090909091 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.14999156 0.38124050 1.27168142 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 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 -26.402679 -7.950611 -1.741053 -0.709081 -0.281738 -0.099937 Huckel EWMO eigenvalues for symmetry : 2 -0.868249 -0.171651 Huckel EWMO eigenvalues for symmetry : 3 -0.868249 -0.171651 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:35:31 2019 Host name : nazare063.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -119.509435038 6.12D+00 -1.20D+02 5 1 1 0 Virial theorem: -V/T = 1.922990 @ MULPOP B -0.35; F 0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -120.681544259 1.81D+00 -1.17D+00 5 1 1 0 Virial theorem: -V/T = 1.885556 @ MULPOP B -0.92; F 0.92; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -120.780291358 4.08D-01 -9.87D-02 5 1 1 0 Virial theorem: -V/T = 1.911242 @ MULPOP B -1.37; F 1.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -120.788842987 7.16D-02 -8.55D-03 5 1 1 0 Virial theorem: -V/T = 1.907878 @ MULPOP B -1.34; F 1.34; ----------------------------------------------------------------------------- @ 5 -120.789359035 1.46D-02 -5.16D-04 5 1 1 0 Virial theorem: -V/T = 1.907911 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 6 -120.789395219 3.15D-03 -3.62D-05 5 1 1 0 Virial theorem: -V/T = 1.907863 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 7 -120.789396999 6.11D-04 -1.78D-06 5 1 1 0 Virial theorem: -V/T = 1.907879 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 8 -120.789397075 6.78D-05 -7.60D-08 5 1 1 0 Virial theorem: -V/T = 1.907875 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 9 -120.789397076 6.84D-06 -4.45D-10 5 1 1 0 Virial theorem: -V/T = 1.907875 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 10 -120.789397076 8.27D-07 -4.58D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -120.789397075914 8.27D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.60440948 -8.04786604 -1.84759364 -0.86785649 -0.33741873 0.21913172 0.42608022 0.87968219 1.01715404 1.55270087 1.62305986 2.58407791 3.82672835 4.53072241 7.99869900 8.42900676 2 B1 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983 4.59059621 3 B2 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983 4.59059621 4 A2 0.87968219 3.82672835 E(LUMO) : 0.19852719 au (symmetry 3) - E(HOMO) : -0.33741873 au (symmetry 1) ------------------------------------------ gap : 0.53594592 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -120.789397075914 @ Nuclear repulsion: 40.909090909091 @ Electronic energy: -161.698487985005 @ Final gradient norm: 0.000000826809 Date and time (Linux) : Wed Oct 9 15:35:31 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 -1.0150 0.0298 0.0358 -0.0478 -0.0490 -0.0051 2 B :s 0.0002 -0.1805 -1.0446 1.2906 0.4760 -0.2017 -0.4446 3 B :s 0.0022 0.1197 0.6166 -0.8599 0.4044 1.3003 1.9913 4 B :pz 0.0018 -0.0893 -0.6618 1.1008 -0.5279 0.3165 0.9302 5 B :pz -0.0008 0.0451 0.3354 -0.5758 0.0802 0.9119 -1.1700 6 B :dxx -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591 7 B :dyy -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591 8 B :dzz -0.0004 -0.0139 -0.0560 0.0978 -0.0471 -0.0008 -0.2846 9 F :s -1.0027 0.0181 -0.0052 0.0136 -0.0181 -0.0041 -0.0144 10 F :s -0.0168 -0.1189 -1.0744 0.1182 -0.2607 -0.2241 0.0550 11 F :s 0.0100 0.1911 0.7858 -1.1752 0.1549 -0.7611 -0.5091 12 F :pz 0.0091 0.1009 0.1190 -1.1280 0.0067 -0.1450 -0.0273 13 F :pz -0.0071 -0.0805 -0.1543 0.3042 -0.1120 -0.1385 0.5463 14 F :dxx 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019 15 F :dyy 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019 16 F :dzz 0.0002 -0.0112 -0.0112 0.0114 -0.0187 -0.0001 -0.0116 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.2667 0.9128 -0.4532 0.9900 -0.0000 1.2598 2 B :s -0.0000 -1.6211 3.8851 -3.0991 3.9090 -0.0000 5.8488 3 B :s 0.0000 0.4690 -3.0112 0.2667 -2.8819 0.0000 -3.0574 4 B :pz -0.0000 -0.2410 -0.9692 0.7618 -1.2643 -0.0000 3.8007 5 B :pz 0.0000 -0.2951 -0.1775 -0.2094 0.7099 0.0000 -1.7636 6 B :dxx 0.4921 0.4477 0.0707 0.6364 0.4614 -0.1645 -0.4139 7 B :dyy -0.4921 0.4477 0.0707 0.6364 0.4614 0.1645 -0.4139 8 B :dzz 0.0000 -0.5828 -0.6252 1.1895 -0.4645 0.0000 0.4377 9 F :s 0.0000 -0.0157 -0.1101 -0.0256 0.9570 0.0000 -0.5775 10 F :s 0.0000 -0.3084 -0.7083 -0.2080 3.5260 0.0000 -2.0781 11 F :s 0.0000 1.4888 1.0621 -0.1531 -5.0638 0.0000 -1.6407 12 F :pz -0.0000 0.4183 -1.1200 -0.3863 -0.5477 -0.0000 0.7285 13 F :pz -0.0000 -0.0358 2.8183 -0.4451 2.2107 -0.0000 -0.8089 14 F :dxx 0.0271 0.0133 -0.0676 -0.0337 0.0257 0.5181 -0.2846 15 F :dyy -0.0271 0.0133 -0.0676 -0.0337 0.0257 -0.5181 -0.2846 16 F :dzz 0.0000 -0.0125 0.0461 0.0085 0.3790 0.0000 0.5545 Orbital 15 1 B :s 3.4655 2 B :s 11.4878 3 B :s -6.6412 4 B :pz 2.5062 5 B :pz -1.1891 6 B :dxx -0.1332 7 B :dyy -0.1332 8 B :dzz -0.2150 9 F :s -0.2467 10 F :s -2.7867 11 F :s -5.2812 12 F :pz 0.2583 13 F :pz 2.0829 14 F :dxx 0.8705 15 F :dyy 0.8705 16 F :dzz 0.6300 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523 2 B :px -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116 3 B :dxz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015 4 F :px 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582 5 F :px -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218 6 F :dxz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523 2 B :py -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116 3 B :dyz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015 4 F :py 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582 5 F :py -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218 6 F :dyz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9841 -0.3290 2 F :dxy -0.0542 1.0363 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:35:31 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6044 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.0479 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -121.0006118283216949 Iter. 1: Coupled cluster CC2 energy : -121.0005344401872378 Iter. 2: Coupled cluster CC2 energy : -121.0016170739041996 Iter. 3: Coupled cluster CC2 energy : -121.0017360007624916 Iter. 4: Coupled cluster CC2 energy : -121.0017142289038077 Iter. 5: Coupled cluster CC2 energy : -121.0017133593535732 Iter. 6: Coupled cluster CC2 energy : -121.0017140366661863 Iter. 7: Coupled cluster CC2 energy : -121.0017141127367211 Iter. 8: Coupled cluster CC2 energy : -121.0017141103564029 CC2 energy converged to within 0.10D-07 is -121.001714110356 Final 2-norm of the CC vector function: 1.13382324D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total MP2 energy: -121.0006118283 Total CC2 energy: -121.0017141104 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 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 0.3237862287 8.8106714711 2 0.5242943444 14.2667748454 3 0.6744053294 18.3515025324 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.677927881655449 @@ 1 2 -120.477419765928033 @@ 1 3 -120.327308780924156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0672 % Double Excitation Contribution : 1.9328 % ||T1||/||T2|| : 7.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.053940 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.082283 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033532 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.033200 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.033200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7450 % Double Excitation Contribution : 1.2550 % ||T1||/||T2|| : 8.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.982642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.060855 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038364 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.024068 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.038359 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.024068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1287 % Double Excitation Contribution : 3.8713 % ||T1||/||T2|| : 4.9830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.965046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.060775 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.047897 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.053612 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.067980 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.045355 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.051766 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.045350 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.051766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039351 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3022170381 8.2237439395 2 0.4171127421 11.3502150852 3 0.6453614610 17.5611786697 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.699497072219756 @@ 1 2 -120.584601368219353 @@ 1 3 -120.356352649353070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5994 % Double Excitation Contribution (+/-): 0.0776 % / 0.3230 % ||T1||/||T2|| : 15.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.991635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032058 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.022405 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.016198 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.016198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8443 % Double Excitation Contribution (+/-): 0.0280 % / 0.1277 % ||T1||/||T2|| : 25.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.013632 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.008128 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.011831 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.010796 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.010796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199844 Printed all double excitations greater than 0.007893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7479 % Double Excitation Contribution (+/-): 0.4378 % / 0.8142 % ||T1||/||T2|| : 8.8808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.980777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.029550 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.027413 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.032893 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.022691 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.023236 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.025718 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.022691 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.023236 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022379 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079339197 8.3793081998 2 0.6638137726 18.0632916109 3 0.7081681759 19.2702363206 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.693780190672115 @@ 2 2 -120.337900337725642 @@ 2 3 -120.293545934423932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6987 % Double Excitation Contribution : 2.3013 % ||T1||/||T2|| : 6.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.987302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060857 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100501 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.047368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9164 % Double Excitation Contribution : 4.0836 % ||T1||/||T2|| : 4.8465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.968185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.058297 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.046010 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.050318 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.069844 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048654 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048917 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055481 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195874 Printed all double excitations greater than 0.040416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2054 % Double Excitation Contribution : 1.7946 % ||T1||/||T2|| : 7.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.985933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049177 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.058608 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045942 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.037666 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468633169 6.7174925626 2 0.5928989934 16.1336023084 3 0.6586743027 17.9234395211 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.754850793488103 @@ 2 2 -120.408815116907903 @@ 2 3 -120.343039807617302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7368 % Double Excitation Contribution (+/-): 0.0427 % / 0.2205 % ||T1||/||T2|| : 19.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.981935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010483 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026948 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013545 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.010551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7867 % Double Excitation Contribution (+/-): 0.0481 % / 0.1652 % ||T1||/||T2|| : 21.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.981142 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013702 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012121 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.009793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199787 Printed all double excitations greater than 0.009236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.4718 % / 0.9906 % ||T1||/||T2|| : 8.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.976314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.028007 | | 2 1 1 1 | 2 9 2 1 | 7 9 | (-) 231 | -0.025800 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.034772 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024367 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024528 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079339197 8.3793081998 2 0.6638137726 18.0632916109 3 0.7081681759 19.2702363206 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.693780190672115 @@ 3 2 -120.337900337725642 @@ 3 3 -120.293545934423960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6987 % Double Excitation Contribution : 2.3013 % ||T1||/||T2|| : 6.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.987302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060857 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100501 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.047368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9164 % Double Excitation Contribution : 4.0836 % ||T1||/||T2|| : 4.8465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.968185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.058297 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.046010 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.050318 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.069844 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055481 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050212 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.048654 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195874 Printed all double excitations greater than 0.040416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2054 % Double Excitation Contribution : 1.7946 % ||T1||/||T2|| : 7.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.985933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049177 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.058608 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045942 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.037666 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468633169 6.7174925626 2 0.5928989934 16.1336023084 3 0.6586743027 17.9234395211 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.754850793488103 @@ 3 2 -120.408815116907917 @@ 3 3 -120.343039807617302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7368 % Double Excitation Contribution (+/-): 0.0427 % / 0.2205 % ||T1||/||T2|| : 19.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.981935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010483 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026948 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013545 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.010551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7867 % Double Excitation Contribution (+/-): 0.0481 % / 0.1652 % ||T1||/||T2|| : 21.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.981142 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013702 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012121 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.009793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199787 Printed all double excitations greater than 0.009236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.4718 % / 0.9906 % ||T1||/||T2|| : 8.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.976314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.028007 | | 3 1 1 1 | 2 9 2 1 | 7 9 | (-) 231 | -0.025800 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.034772 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024923 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024367 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.024528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8672510773 23.5991022704 2 1.0302340073 28.0340933977 3 1.0381345444 28.2490779503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.134463033074695 @@ 4 2 -119.971480103097306 @@ 4 3 -119.963579565918792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1120 % Double Excitation Contribution : 6.8880 % ||T1||/||T2|| : 3.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.964534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.226108 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054827 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.054824 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.054981 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.056589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.192989 Printed all double excitations greater than 0.052490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9389 % Double Excitation Contribution : 14.0611 % ||T1||/||T2|| : 2.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.645918 | | 3 2 | 1 1 | 7 | | 0.645899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.328234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185406 Printed all double excitations greater than 0.074996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.686005 | | 3 2 | 1 1 | 7 | | 0.686046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.051255 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8192881546 22.2939647524 2 1.0274786597 27.9591165771 3 1.0297415076 28.0206917997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.182425955795765 @@ 4 2 -119.974235450637678 @@ 4 3 -119.971972602775310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8268 % Double Excitation Contribution (+/-): 0.0307 % / 0.1425 % ||T1||/||T2|| : 24.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.994540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.012836 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.014148 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.013506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199827 Printed all double excitations greater than 0.008322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.4012 % / 0.8836 % ||T1||/||T2|| : 8.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688828 | | 3 2 | 1 1 | 7 | | 0.688454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.025269 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5456 % Double Excitation Contribution (+/-): 0.4100 % / 6.0444 % ||T1||/||T2|| : 3.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.675946 | | 3 2 | 1 1 | 7 | | 0.676486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.226900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050811 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -121.0017141103564029 Iter. 1: Coupled cluster CCSD energy : -121.0105667848107771 Iter. 2: Coupled cluster CCSD energy : -121.0141807568338663 Iter. 3: Coupled cluster CCSD energy : -121.0140903826262502 Iter. 4: Coupled cluster CCSD energy : -121.0140843238134352 Iter. 5: Coupled cluster CCSD energy : -121.0140834874938918 Iter. 6: Coupled cluster CCSD energy : -121.0140819537968895 Iter. 7: Coupled cluster CCSD energy : -121.0140820105107338 Iter. 8: Coupled cluster CCSD energy : -121.0140820264215193 Iter. 9: Coupled cluster CCSD energy : -121.0140820246971884 CCSD energy converged to within 0.10D-07 is -121.014082024697 Final 2-norm of the CC vector function: 3.42001438D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0017141104 Total CCSD energy: -121.0140820247 +--------------------------------------------+ ! 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: 1937 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 0.3225300437 8.7764889372 2 0.5195994450 14.1390201327 3 0.6798560421 18.4998239681 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.691551981038941 @@ 1 2 -120.494482579715097 @@ 1 3 -120.334225982632660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5900 % Double Excitation Contribution : 3.4100 % ||T1||/||T2|| : 5.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062285 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.120435 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.058201 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.041018 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.041018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8866 % Double Excitation Contribution : 3.1134 % ||T1||/||T2|| : 5.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.974112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.104683 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.069759 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.044002 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069759 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.044002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4726 % Double Excitation Contribution : 4.5274 % ||T1||/||T2|| : 4.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.961200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.053658 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.042804 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.059134 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.084440 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.044368 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.044913 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.046095 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.046095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042555 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3028301251 8.2404268844 2 0.4206472536 11.4463940348 3 0.6484499453 17.6452206027 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.711251899597869 @@ 1 2 -120.593434771089250 @@ 1 3 -120.365632079387780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3092 % Double Excitation Contribution (+/-): 0.0822 % / 0.6085 % ||T1||/||T2|| : 11.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049224 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.031684 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.020611 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.020611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6779 % Double Excitation Contribution (+/-): 0.0298 % / 0.2924 % ||T1||/||T2|| : 17.5902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.024659 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012817 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015512 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.020535 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.020535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199678 Printed all double excitations greater than 0.011352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6259 % Double Excitation Contribution (+/-): 0.4326 % / 0.9415 % ||T1||/||T2|| : 8.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.979836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028354 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.036501 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.043848 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023842 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3036667922 8.2631937544 2 0.6698329923 18.2270829107 3 0.7002718812 19.0553672112 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.710415232495066 @@ 2 2 -120.344249032371081 @@ 2 3 -120.313810143479571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2770 % Double Excitation Contribution : 4.7230 % ||T1||/||T2|| : 4.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079904 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.158131 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.072435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8218 % Double Excitation Contribution : 5.1782 % ||T1||/||T2|| : 4.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.956496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048159 | | 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.049096 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.092400 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065837 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.052231 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2046 % Double Excitation Contribution : 7.7954 % ||T1||/||T2|| : 3.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.946206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.125067 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.161355 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.113106 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.058114 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.058114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2488654707 6.7719739385 2 0.5949130239 16.1884068646 3 0.6635304413 18.0555817743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.765216554047029 @@ 2 2 -120.419169000807244 @@ 2 3 -120.350551583357372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4955 % Double Excitation Contribution (+/-): 0.0441 % / 0.4604 % ||T1||/||T2|| : 14.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.981378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017401 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.044754 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4985 % Double Excitation Contribution (+/-): 0.0593 % / 0.4422 % ||T1||/||T2|| : 14.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.981368 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.032240 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026674 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0627 % Double Excitation Contribution (+/-): 0.4342 % / 1.5030 % ||T1||/||T2|| : 7.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.972684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.046728 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.051031 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033097 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.030044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3036667922 8.2631937544 2 0.6698329923 18.2270829107 3 0.7002718812 19.0553672112 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.710415232495066 @@ 3 2 -120.344249032371081 @@ 3 3 -120.313810143479571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2770 % Double Excitation Contribution : 4.7230 % ||T1||/||T2|| : 4.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079904 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.158131 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.072435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8218 % Double Excitation Contribution : 5.1782 % ||T1||/||T2|| : 4.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.956496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048159 | | 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.049096 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.092400 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048284 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065837 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.052231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2046 % Double Excitation Contribution : 7.7954 % ||T1||/||T2|| : 3.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.946206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.125067 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.161355 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.113106 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.058114 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.058114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055840 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2488654707 6.7719739385 2 0.5949130239 16.1884068646 3 0.6635304413 18.0555817743 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.765216554047029 @@ 3 2 -120.419169000807230 @@ 3 3 -120.350551583357387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4955 % Double Excitation Contribution (+/-): 0.0441 % / 0.4604 % ||T1||/||T2|| : 14.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.981378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017401 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.044754 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4985 % Double Excitation Contribution (+/-): 0.0593 % / 0.4422 % ||T1||/||T2|| : 14.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.981368 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.032240 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026674 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0627 % Double Excitation Contribution (+/-): 0.4342 % / 1.5030 % ||T1||/||T2|| : 7.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.972684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.046728 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.051031 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033097 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.030044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.7055477952 19.1989321348 2 0.8824702780 24.0132377872 3 0.9463118526 25.7504554025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.308534229454764 @@ 4 2 -120.131611746744696 @@ 4 3 -120.067770172136761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1681 % Double Excitation Contribution : 88.8319 % ||T1||/||T2|| : 0.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.323680 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.863778 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.253259 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.253259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.066837 Printed all double excitations greater than 0.188501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5965 % Double Excitation Contribution : 21.4035 % ||T1||/||T2|| : 1.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.884955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.369207 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.096181 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.096181 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.156559 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.115067 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.098855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.177309 Printed all double excitations greater than 0.092528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9931 % Double Excitation Contribution : 93.0069 % ||T1||/||T2|| : 0.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.186266 | | 3 2 | 1 1 | 7 | | -0.186266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.677752 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.677752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.052889 Printed all double excitations greater than 0.192880 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.6948857058 18.9088019220 2 0.8205202352 22.3274913733 3 0.9548278285 25.9821868949 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.319196318915459 @@ 4 2 -120.193561789451309 @@ 4 3 -120.059254196225993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9920 % Double Excitation Contribution (+/-): 0.1950 % / 96.8130 % ||T1||/||T2|| : 0.1756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.120559 | | 3 2 | 1 1 | 7 | | -0.120559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.919629 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.233445 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.233445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.034595 Printed all double excitations greater than 0.196985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5065 % Double Excitation Contribution (+/-): 0.0413 % / 0.4522 % ||T1||/||T2|| : 14.1999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.993640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.018005 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.018005 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.026049 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.029773 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6791 % Double Excitation Contribution (+/-): 0.3004 % / 67.0206 % ||T1||/||T2|| : 0.6967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.400509 | | 3 2 | 1 1 | 7 | | 0.400510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.573383 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.573382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.114331 Printed all double excitations greater than 0.164099 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -121.0140820246971884 Iter. 1: Coupled cluster CC3 energy : -121.0172163244874071 Iter. 2: Coupled cluster CC3 energy : -121.0172350927795861 Iter. 3: Coupled cluster CC3 energy : -121.0173322427710616 Iter. 4: Coupled cluster CC3 energy : -121.0173390080844200 Iter. 5: Coupled cluster CC3 energy : -121.0173371568129426 Iter. 6: Coupled cluster CC3 energy : -121.0173368789513404 Iter. 7: Coupled cluster CC3 energy : -121.0173369303521724 Iter. 8: Coupled cluster CC3 energy : -121.0173369328181110 CC3 energy converged to within 0.10D-07 is -121.017336932818 Final 2-norm of the CC vector function: 5.11198129D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0140820247 Total CC3 energy: -121.0173369328 +--------------------------------------------+ ! 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: 1937 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= 0.679856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227849267 8.7834246573 2 0.5183072243 14.1038570183 3 0.6814865507 18.5441923648 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.694552006128760 @@ 1 2 -120.499029708553223 @@ 1 3 -120.335850382125926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1399 % Double Excitation Contribution : 3.8601 % ||T1||/||T2|| : 4.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070078 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126495 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059726 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.044111 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.044111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4551 % Double Excitation Contribution : 3.5449 % ||T1||/||T2|| : 5.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105976 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079762 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045425 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079762 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5384 % Double Excitation Contribution : 6.4616 % ||T1||/||T2|| : 3.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.949466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.066886 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.062281 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.107935 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050839 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= 0.681487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322785 8.783425 2 0.518307 14.103844 3 0.681490 18.544275 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.335847344494823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1399 % Double Excitation Contribution : 3.8601 % ||T1||/||T2|| : 4.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070078 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126495 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059726 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.044111 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.044111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4551 % Double Excitation Contribution : 3.5449 % ||T1||/||T2|| : 5.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105976 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079762 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045425 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079762 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5384 % Double Excitation Contribution : 6.4616 % ||T1||/||T2|| : 3.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.949465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.066886 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.062281 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.107935 | | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050839 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= 0.518307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322815 8.784244 2 0.518393 14.106201 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.498943578988005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1626 % Double Excitation Contribution : 3.8374 % ||T1||/||T2|| : 5.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069653 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126206 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059677 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.043976 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.043976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution : 3.5200 % ||T1||/||T2|| : 5.2354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.972782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105938 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079175 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045371 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079175 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322848 8.785151 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.694488547413400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1874 % Double Excitation Contribution : 3.8126 % ||T1||/||T2|| : 5.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069195 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125865 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059612 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.043834 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.043834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039052 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.648450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3034115504 8.2562482707 2 0.4216214111 11.4729022092 3 0.6516656358 17.7327239920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.713925382455201 @@ 1 2 -120.595715521694999 @@ 1 3 -120.365671297024946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.0916 % / 0.6722 % ||T1||/||T2|| : 11.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051664 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032464 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022078 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6456 % Double Excitation Contribution (+/-): 0.0333 % / 0.3211 % ||T1||/||T2|| : 16.7679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026343 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012997 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015712 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021459 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1766 % Double Excitation Contribution (+/-): 0.5930 % / 1.2304 % ||T1||/||T2|| : 7.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.977205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.030526 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.046933 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.055460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 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= 0.651666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303412 8.256268 2 0.421622 11.472921 3 0.651676 17.733014 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.365660638364744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.0916 % / 0.6722 % ||T1||/||T2|| : 11.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051664 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032464 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022078 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6456 % Double Excitation Contribution (+/-): 0.0333 % / 0.3211 % ||T1||/||T2|| : 16.7679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026343 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012997 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015712 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021459 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1766 % Double Excitation Contribution (+/-): 0.5930 % / 1.2304 % ||T1||/||T2|| : 7.3377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.977205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.030526 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.046933 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.055460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 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= 0.421622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303436 8.256903 2 0.421598 11.472271 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.595738732548895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2408 % Double Excitation Contribution (+/-): 0.0910 % / 0.6682 % ||T1||/||T2|| : 11.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051502 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032422 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.021997 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.021997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6470 % Double Excitation Contribution (+/-): 0.0330 % / 0.3199 % ||T1||/||T2|| : 16.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026266 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012993 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015704 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021436 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199647 Printed all double excitations greater than 0.011882 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303447 8.257211 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.713890016497501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2428 % Double Excitation Contribution (+/-): 0.0907 % / 0.6665 % ||T1||/||T2|| : 11.4483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051433 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032405 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.021964 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017404 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.700272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038193286 8.2673444802 2 0.6707651347 18.2524477948 3 0.6968841837 18.9631832728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.713517604246405 @@ 2 2 -120.346571798125836 @@ 2 3 -120.320452749106551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8324 % Double Excitation Contribution : 5.1676 % ||T1||/||T2|| : 4.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088672 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164055 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3499 % Double Excitation Contribution : 7.6501 % ||T1||/||T2|| : 3.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059917 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116161 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113068 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057184 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3675 % Double Excitation Contribution : 11.6325 % ||T1||/||T2|| : 2.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.917138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211575 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172499 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.116581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188008 Printed all double excitations greater than 0.068213 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= 0.696884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303820 8.267351 2 0.670762 18.252363 3 0.696890 18.963330 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.320447339043767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8324 % Double Excitation Contribution : 5.1676 % ||T1||/||T2|| : 4.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088671 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164054 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3507 % Double Excitation Contribution : 7.6493 % ||T1||/||T2|| : 3.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059919 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116164 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113044 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057165 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3668 % Double Excitation Contribution : 11.6332 % ||T1||/||T2|| : 2.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.917153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211587 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172505 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.116583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188007 Printed all double excitations greater than 0.068215 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= 0.670762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303823 8.267436 2 0.670780 18.252850 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.346557013334319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8364 % Double Excitation Contribution : 5.1636 % ||T1||/||T2|| : 4.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088589 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164010 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3771 % Double Excitation Contribution : 7.6229 % ||T1||/||T2|| : 3.4811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059792 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.115842 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112665 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057161 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055219 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303860 8.268443 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.713477240903686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8842 % Double Excitation Contribution : 5.1158 % ||T1||/||T2|| : 4.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087577 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.163404 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.663530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497332171 6.7955865216 2 0.5940071698 16.1637573204 3 0.6639049195 18.0657718443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.767603715678561 @@ 2 2 -120.423329763036023 @@ 2 3 -120.353432013284220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0488 % / 0.4997 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.980979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4156 % Double Excitation Contribution (+/-): 0.0708 % / 0.5136 % ||T1||/||T2|| : 13.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.980672 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015895 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035718 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027407 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5446 % Double Excitation Contribution (+/-): 0.5995 % / 2.8559 % ||T1||/||T2|| : 5.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.039096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037178 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= 0.663905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249733 6.795589 2 0.594007 16.163754 3 0.663906 18.065803 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.353430875372936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0488 % / 0.4997 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.980979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4156 % Double Excitation Contribution (+/-): 0.0708 % / 0.5136 % ||T1||/||T2|| : 13.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.980672 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015895 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035718 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027407 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5446 % Double Excitation Contribution (+/-): 0.5995 % / 2.8559 % ||T1||/||T2|| : 5.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.039096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037178 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= 0.594007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249728 6.795448 2 0.594042 16.164705 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.423294936180227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4522 % Double Excitation Contribution (+/-): 0.0487 % / 0.4991 % ||T1||/||T2|| : 13.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.980986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019111 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046118 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.0706 % / 0.5126 % ||T1||/||T2|| : 13.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.980688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015818 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035697 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027395 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015274 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249717 6.795142 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.767620061204198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4564 % Double Excitation Contribution (+/-): 0.0483 % / 0.4953 % ||T1||/||T2|| : 13.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.981027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018946 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045979 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014746 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.700272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038193286 8.2673444802 2 0.6707651347 18.2524477948 3 0.6968841837 18.9631832728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.713517604246405 @@ 3 2 -120.346571798125836 @@ 3 3 -120.320452749106551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8324 % Double Excitation Contribution : 5.1676 % ||T1||/||T2|| : 4.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088672 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164055 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3499 % Double Excitation Contribution : 7.6501 % ||T1||/||T2|| : 3.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059917 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116161 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057454 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113068 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3675 % Double Excitation Contribution : 11.6325 % ||T1||/||T2|| : 2.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.917138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211575 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172499 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.116581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188008 Printed all double excitations greater than 0.068213 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= 0.696884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303820 8.267351 2 0.670762 18.252363 3 0.696890 18.963330 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.320447339043767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8324 % Double Excitation Contribution : 5.1676 % ||T1||/||T2|| : 4.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088671 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164054 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3507 % Double Excitation Contribution : 7.6493 % ||T1||/||T2|| : 3.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059919 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116164 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057455 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113044 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3668 % Double Excitation Contribution : 11.6332 % ||T1||/||T2|| : 2.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.917153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211587 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172505 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.116583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.188007 Printed all double excitations greater than 0.068215 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= 0.670762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303823 8.267436 2 0.670780 18.252850 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.346557013334319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8364 % Double Excitation Contribution : 5.1636 % ||T1||/||T2|| : 4.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088589 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164010 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3771 % Double Excitation Contribution : 7.6229 % ||T1||/||T2|| : 3.4811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059792 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.115842 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057375 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112665 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055219 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303860 8.268443 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.713477240903700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8842 % Double Excitation Contribution : 5.1158 % ||T1||/||T2|| : 4.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087577 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.163404 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.663530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497332171 6.7955865216 2 0.5940071698 16.1637573204 3 0.6639049195 18.0657718443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.767603715678547 @@ 3 2 -120.423329763036037 @@ 3 3 -120.353432013284220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0488 % / 0.4997 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.980979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4156 % Double Excitation Contribution (+/-): 0.0708 % / 0.5136 % ||T1||/||T2|| : 13.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.980672 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015895 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035718 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027407 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5446 % Double Excitation Contribution (+/-): 0.5995 % / 2.8559 % ||T1||/||T2|| : 5.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.039096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037178 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= 0.663905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249733 6.795589 2 0.594007 16.163754 3 0.663906 18.065803 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.353430875372936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0488 % / 0.4997 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.980979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4156 % Double Excitation Contribution (+/-): 0.0708 % / 0.5136 % ||T1||/||T2|| : 13.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.980672 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015895 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035718 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027407 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5446 % Double Excitation Contribution (+/-): 0.5995 % / 2.8559 % ||T1||/||T2|| : 5.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.039096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037178 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= 0.594007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249728 6.795448 2 0.594042 16.164705 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.423294936180227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4522 % Double Excitation Contribution (+/-): 0.0487 % / 0.4991 % ||T1||/||T2|| : 13.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.980986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019111 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046118 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.0706 % / 0.5126 % ||T1||/||T2|| : 13.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.980688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015818 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035697 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027395 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015274 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249717 6.795142 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.767620061204198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4564 % Double Excitation Contribution (+/-): 0.0483 % / 0.4953 % ||T1||/||T2|| : 13.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.981027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018946 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045979 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.946312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6692338106 18.2107783454 2 0.8744961212 23.7962499433 3 0.9216793423 25.0801707018 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.348103122258266 @@ 4 2 -120.142840811646280 @@ 4 3 -120.095657590513724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4262 % Double Excitation Contribution : 92.5738 % ||T1||/||T2|| : 0.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.262395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889960 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.239651 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.239651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.054502 Printed all double excitations greater than 0.192431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0928 % Double Excitation Contribution : 22.9072 % ||T1||/||T2|| : 1.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.877083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.332267 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.157121 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.157121 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169369 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121384 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.175605 Printed all double excitations greater than 0.095723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1834 % Double Excitation Contribution : 95.8166 % ||T1||/||T2|| : 0.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.143756 | | 3 2 | 1 1 | 7 | | -0.143756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.686798 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.686798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.040907 Printed all double excitations greater than 0.195772 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= 0.921679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669549 18.219346 2 0.874575 23.798390 3 0.921844 25.084653 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= 0.921844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669547 18.219290 2 0.874574 23.798376 3 0.921843 25.084624 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.095493943148014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4516 % Double Excitation Contribution : 92.5484 % ||T1||/||T2|| : 0.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.262859 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889727 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.239882 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.239882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.054595 Printed all double excitations greater than 0.192404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1130 % Double Excitation Contribution : 22.8870 % ||T1||/||T2|| : 1.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.877197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.332643 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.156575 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.156575 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169302 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121379 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.175628 Printed all double excitations greater than 0.095681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1907 % Double Excitation Contribution : 95.8093 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.143884 | | 3 2 | 1 1 | 7 | | -0.143884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.686783 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.686783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.040942 Printed all double excitations greater than 0.195764 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= 0.874574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670134 18.235264 2 0.874721 23.802367 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= 0.874721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670132 18.235216 2 0.874720 23.802355 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.142616445140519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5004 % Double Excitation Contribution : 92.4996 % ||T1||/||T2|| : 0.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.263741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889304 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.240282 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.240282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.054774 Printed all double excitations greater than 0.192353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1598 % Double Excitation Contribution : 22.8402 % ||T1||/||T2|| : 1.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.877460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.333311 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.155489 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.155489 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169150 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121298 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.175681 Printed all double excitations greater than 0.095583 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672436 18.297913 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672412 18.297261 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.344924931256315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6917 % Double Excitation Contribution : 92.3083 % ||T1||/||T2|| : 0.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.267186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.887655 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.241807 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.241807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.055468 Printed all double excitations greater than 0.192154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.954828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6542897441 17.8041296106 2 0.8200254636 22.3140279509 3 0.9315640184 25.3491464205 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.363047188744815 @@ 4 2 -120.197311469255780 @@ 4 3 -120.085772914432440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2071 % Double Excitation Contribution (+/-): 0.2278 % / 97.5651 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.103520 | | 3 2 | 1 1 | 7 | | -0.103520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927617 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.219243 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.219243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.029713 Printed all double excitations greater than 0.197781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4321 % Double Excitation Contribution (+/-): 0.0473 % / 0.5206 % ||T1||/||T2|| : 13.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.993517 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021569 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021569 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028082 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030560 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0836 % Double Excitation Contribution (+/-): 0.3527 % / 78.5637 % ||T1||/||T2|| : 0.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.317658 | | 3 2 | 1 1 | 7 | | 0.317658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.620343 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.620343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.091834 Printed all double excitations greater than 0.177670 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= 0.931564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654621 17.813138 2 0.820030 22.314164 3 0.931711 25.353146 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= 0.931711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654619 17.813083 2 0.820030 22.314163 3 0.931710 25.353128 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.085626605016245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2119 % Double Excitation Contribution (+/-): 0.2278 % / 97.5604 % ||T1||/||T2|| : 0.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.103630 | | 3 2 | 1 1 | 7 | | -0.103630 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927518 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.219464 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.219464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.029745 Printed all double excitations greater than 0.197776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4324 % Double Excitation Contribution (+/-): 0.0473 % / 0.5203 % ||T1||/||T2|| : 13.2353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.993518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021538 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021538 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028080 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030557 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1320 % Double Excitation Contribution (+/-): 0.3522 % / 78.5158 % ||T1||/||T2|| : 0.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.318059 | | 3 2 | 1 1 | 7 | | 0.318059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.620168 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.620168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.091939 Printed all double excitations greater than 0.177615 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= 0.820030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656132 17.854270 2 0.820070 22.315242 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.197266845638467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2365 % Double Excitation Contribution (+/-): 0.2273 % / 97.5362 % ||T1||/||T2|| : 0.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.104202 | | 3 2 | 1 1 | 7 | | -0.104202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927092 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.220455 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.220455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.029910 Printed all double excitations greater than 0.197751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4337 % Double Excitation Contribution (+/-): 0.0471 % / 0.5192 % ||T1||/||T2|| : 13.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.993521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021526 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021526 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028041 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030542 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015050 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658128 17.908561 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.658105 17.907955 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.359231672456559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2686 % Double Excitation Contribution (+/-): 0.2263 % / 97.5051 % ||T1||/||T2|| : 0.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.104944 | | 3 2 | 1 1 | 7 | | -0.104944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.926559 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.221670 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.221670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.030124 Printed all double excitations greater than 0.197718 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.7893970759 Total MP2 energy: -121.0006118283 Total CC2 energy: -121.0017141104 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3237862 | 8.81067 | 71062.863 | 98.07 | | ^1A1 | 2 | 0.5242943 | 14.26677 | 115069.307 | 98.74 | | ^1A1 | 3 | 0.6744053 | 18.35150 | 148014.860 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3022170 | 8.22374 | 66328.972 | 99.60 | | ^3A1 | 2 | 0.4171127 | 11.35022 | 91545.664 | 99.84 | | ^3A1 | 3 | 0.6453615 | 17.56118 | 141640.467 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3079339 | 8.37931 | 67583.683 | 97.70 | | ^1B1 | 2 | 0.6638138 | 18.06329 | 145690.282 | 95.92 | | ^1B1 | 3 | 0.7081682 | 19.27024 | 155424.948 | 98.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2468633 | 6.71749 | 54180.235 | 99.74 | | ^3B1 | 2 | 0.5928990 | 16.13360 | 130126.287 | 99.79 | | ^3B1 | 3 | 0.6586743 | 17.92344 | 144562.298 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3079339 | 8.37931 | 67583.683 | 97.70 | | ^1B2 | 2 | 0.6638138 | 18.06329 | 145690.282 | 95.92 | | ^1B2 | 3 | 0.7081682 | 19.27024 | 155424.948 | 98.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2468633 | 6.71749 | 54180.235 | 99.74 | | ^3B2 | 2 | 0.5928990 | 16.13360 | 130126.287 | 99.79 | | ^3B2 | 3 | 0.6586743 | 17.92344 | 144562.298 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8672511 | 23.59910 | 190339.609 | 93.11 | | ^1A2 | 2 | 1.0302340 | 28.03409 | 226110.227 | 85.94 | | ^1A2 | 3 | 1.0381345 | 28.24908 | 227844.194 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8192882 | 22.29396 | 179812.964 | 99.83 | | ^3A2 | 2 | 1.0274787 | 27.95912 | 225505.498 | 98.72 | | ^3A2 | 3 | 1.0297415 | 28.02069 | 226002.136 | 93.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.6779278817 2 ^1A1 -120.4774197659 3 ^1A1 -120.3273087809 1 ^3A1 -120.6994970722 2 ^3A1 -120.5846013682 3 ^3A1 -120.3563526494 1 ^1B1 -120.6937801907 2 ^1B1 -120.3379003377 3 ^1B1 -120.2935459344 1 ^3B1 -120.7548507935 2 ^3B1 -120.4088151169 3 ^3B1 -120.3430398076 1 ^1B2 -120.6937801907 2 ^1B2 -120.3379003377 3 ^1B2 -120.2935459344 1 ^3B2 -120.7548507935 2 ^3B2 -120.4088151169 3 ^3B2 -120.3430398076 1 ^1A2 -120.1344630331 2 ^1A2 -119.9714801031 3 ^1A2 -119.9635795659 1 ^3A2 -120.1824259558 2 ^3A2 -119.9742354506 3 ^3A2 -119.9719726028 Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0017141104 Total CCSD energy: -121.0140820247 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3225300 | 8.77649 | 70787.162 | 96.59 | | ^1A1 | 2 | 0.5195994 | 14.13902 | 114038.896 | 96.89 | | ^1A1 | 3 | 0.6798560 | 18.49982 | 149211.153 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3028301 | 8.24043 | 66463.529 | 99.31 | | ^3A1 | 2 | 0.4206473 | 11.44639 | 92321.400 | 99.68 | | ^3A1 | 3 | 0.6484499 | 17.64522 | 142318.311 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3036668 | 8.26319 | 66647.157 | 95.28 | | ^1B1 | 2 | 0.6698330 | 18.22708 | 147011.348 | 94.82 | | ^1B1 | 3 | 0.7002719 | 19.05537 | 153691.912 | 92.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2488655 | 6.77197 | 54619.657 | 99.50 | | ^3B1 | 2 | 0.5949130 | 16.18841 | 130568.315 | 99.50 | | ^3B1 | 3 | 0.6635304 | 18.05558 | 145628.098 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3036668 | 8.26319 | 66647.157 | 95.28 | | ^1B2 | 2 | 0.6698330 | 18.22708 | 147011.348 | 94.82 | | ^1B2 | 3 | 0.7002719 | 19.05537 | 153691.912 | 92.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2488655 | 6.77197 | 54619.657 | 99.50 | | ^3B2 | 2 | 0.5949130 | 16.18841 | 130568.315 | 99.50 | | ^3B2 | 3 | 0.6635304 | 18.05558 | 145628.098 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7055478 | 19.19893 | 154849.841 | 11.17 | | ^1A2 | 2 | 0.8824703 | 24.01324 | 193679.837 | 78.60 | | ^1A2 | 3 | 0.9463119 | 25.75046 | 207691.443 | 6.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6948857 | 18.90880 | 152509.783 | 2.99 | | ^3A2 | 2 | 0.8205202 | 22.32749 | 180083.374 | 99.51 | | ^3A2 | 3 | 0.9548278 | 25.98219 | 209560.484 | 32.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.6915519810 2 ^1A1 -120.4944825797 3 ^1A1 -120.3342259826 1 ^3A1 -120.7112518996 2 ^3A1 -120.5934347711 3 ^3A1 -120.3656320794 1 ^1B1 -120.7104152325 2 ^1B1 -120.3442490324 3 ^1B1 -120.3138101435 1 ^3B1 -120.7652165540 2 ^3B1 -120.4191690008 3 ^3B1 -120.3505515834 1 ^1B2 -120.7104152325 2 ^1B2 -120.3442490324 3 ^1B2 -120.3138101435 1 ^3B2 -120.7652165540 2 ^3B2 -120.4191690008 3 ^3B2 -120.3505515834 1 ^1A2 -120.3085342295 2 ^1A2 -120.1316117467 3 ^1A2 -120.0677701721 1 ^3A2 -120.3191963189 2 ^3A2 -120.1935617895 3 ^3A2 -120.0592541962 Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0140820247 Total CC3 energy: -121.0173369328 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3228484 | 8.78515 | 70857.030 | 96.19 | | ^1A1 | 2 | 0.5183934 | 14.10620 | 113774.189 | 96.48 | | ^1A1 | 3 | 0.6814896 | 18.54428 | 149569.675 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3034469 | 8.25721 | 66598.899 | 99.24 | | ^3A1 | 2 | 0.4215982 | 11.47227 | 92530.109 | 99.65 | | ^3A1 | 3 | 0.6516763 | 17.73301 | 143026.413 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3038597 | 8.26844 | 66689.493 | 94.88 | | ^1B1 | 2 | 0.6707799 | 18.25285 | 147219.174 | 92.38 | | ^1B1 | 3 | 0.6968896 | 18.96333 | 152949.585 | 88.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2497169 | 6.79514 | 54806.518 | 99.46 | | ^3B1 | 2 | 0.5940420 | 16.16471 | 130377.147 | 99.42 | | ^3B1 | 3 | 0.6639061 | 18.06580 | 145710.536 | 96.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3038597 | 8.26844 | 66689.493 | 94.88 | | ^1B2 | 2 | 0.6707799 | 18.25285 | 147219.174 | 92.38 | | ^1B2 | 3 | 0.6968896 | 18.96333 | 152949.585 | 88.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2497169 | 6.79514 | 54806.518 | 99.46 | | ^3B2 | 2 | 0.5940420 | 16.16471 | 130377.147 | 99.42 | | ^3B2 | 3 | 0.6639061 | 18.06580 | 145710.536 | 96.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6724120 | 18.29726 | 147577.375 | 7.69 | | ^1A2 | 2 | 0.8747205 | 23.80236 | 191978.955 | 77.16 | | ^1A2 | 3 | 0.9218430 | 25.08462 | 202321.148 | 4.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6581053 | 17.90796 | 144437.408 | 2.27 | | ^3A2 | 2 | 0.8200701 | 22.31524 | 179984.578 | 99.43 | | ^3A2 | 3 | 0.9317103 | 25.35313 | 204486.779 | 21.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.6944885474 2 ^1A1 -120.4989435790 3 ^1A1 -120.3358473445 1 ^3A1 -120.7138900165 2 ^3A1 -120.5957387325 3 ^3A1 -120.3656606384 1 ^1B1 -120.7134772409 2 ^1B1 -120.3465570133 3 ^1B1 -120.3204473390 1 ^3B1 -120.7676200612 2 ^3B1 -120.4232949362 3 ^3B1 -120.3534308754 1 ^1B2 -120.7134772409 2 ^1B2 -120.3465570133 3 ^1B2 -120.3204473390 1 ^3B2 -120.7676200612 2 ^3B2 -120.4232949362 3 ^3B2 -120.3534308754 1 ^1A2 -120.3449249313 2 ^1A2 -120.1426164451 3 ^1A2 -120.0954939431 1 ^3A2 -120.3592316725 2 ^3A2 -120.1972668456 3 ^3A2 -120.0856266050 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 640.316 94.946 Date and time (Linux) : Wed Oct 9 15:37:06 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 41 seconds Total wall time used in DALTON: 1 minute 35 seconds Date and time (Linux) : Wed Oct 9 15:37:06 2019 Host name : nazare063.cluster