License is going to expire in 1071 days on Friday Septempber 13rd, 2019 This copy of MOLCAS is licensed to Carmen Sousa ^^^^^ M O L C A S ^^^^^^^ version 7.8 patchlevel 047 ^^^^^ ^^^^^^^ ^^^^^^^ ^^^ ^^^ ^^^^^^^ ^^^^ ^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^ ^^ ^^^^^ ^^ ^^^^ ^^^^ ^^^^ ^ ^^^ ^ ^^^ ^^^^ ^^^^ ^ ^ ^^^^ ^^ ^^^^ ^ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^^^^^ Copyright, all rights, reserved: Permission is hereby granted to use but not to reproduce or distribute any part of this program. The use is restricted to research purposes only. Lund University Sweden, 2010. For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. ------------------------------------------------------------------- | | Project = test003.input | Submitted from = /home/g4rosendo/molcas | Scratch area = /scratch/g4rosendo/test003.input.10395 | Save outputs to = /home/g4rosendo/molcas | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ | | Scratch area is empty | | MOLCAS_ISDEV = PRODUCTION | MOLCAS_CPUS = 8 | MOLCAS_COLOR = NO | ------------------------------------------------------------------- --- Start Module: auto at Fri Oct 7 14:25:07 2016 ++ --------- Input file --------- &SEWARD &END Title Ge Symmetry XYZ Finite multi 0 Basis set Ge.ano-rcc...5s4p2d. Ge 0.000000 0.000000 0.000000 End of basis XField 2 4.0 5.0 6.0 2.0 0.0 0.0 0.0 -4.0 5.0 6.0 2.0 0.0 0.0 0.0 &SCF &END charge 2 THREsholds 1.0d-10 1.0d-6 0.5d-7 0.2d-5 >>LINK FORCE JobIph_T JOBIPH &RASSCF &END Title Ge Symmetry 1 Spin 3 nActEl 4 0 0 Inactive 8 6 Ras2 1 3 Lumorb Levshft 0.5 ITERation 200 50 CIMX 48 CIROOT 3 3 1 THRS 1.0e-10 1.0e-06 1.0e-06 TIGHt 1.0d-08 1.0d-6 >>LINK FORCE JobMix_T JOBMIX &CASPT2 &END Title Ge MAXITER 25 IPEA 0.25 Multistate 3 1 2 3 CONVergence 1.0D-9 >>RM JOBIPH >>LINK FORCE JobIph_S JOBIPH &RASSCF &END Title Ge Symmetry 1 Spin 1 nActEl 4 0 0 Inactive 8 6 Ras2 1 3 Levshft 0.5 ITERation 200 50 CIMX 48 CIROOT 6 6 1 THRS 1.0e-10 1.0e-06 1.0e-06 TIGHt 1.0d-08 1.0d-6 >>RM JOBMIX >>LINK FORCE JobMix_S JOBMIX >>export MOLCAS_THR=1 &CASPT2 &END Title Ge MAXITER 25 IPEA 0.25 Multistate 6 1 2 3 4 5 6 CONVergence 1.0D-9 >>export MOLCAS_THR=0 >>LINK FORCE JobMix_T JOB001 >>LINK FORCE JobMix_S JOB002 &RASSI &END Nrof JobIphs 2 3 6 1 2 3 1 2 3 4 5 6 Spin Orbit Ejob -- ---------------------------------- --- Start Module: seward at Fri Oct 7 14:25:07 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:25:07 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() SEWARD will generate: Multipole Moment integrals up to order 0 Kinetic Energy integrals Nuclear Attraction integrals (finite nuclei - Gaussian type) One-Electron Hamiltonian integrals Relativistic Douglas-Kroll-Hess integrals: - Parametrization : EXP - DKH order of Hamiltonian: 2 - DKH order of Properties : 0 - multipole moment operators - electric potential operators - contact operators External field from 2 point(s) added to the one-electron Hamiltonian Atomic mean-field integrals Two-Electron Repulsion integrals Title: Ge Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- --- Group Generators --- Inversion through the origin Character Table for Ci E i ag 1 1 xy, Rz, xz, Ry, yz, Rx au 1 -1 x, y, z, I Unitary symmetry adaptation Basis set label:GE.ANO-RCC...5S4P2D...... Valence basis set: ================== Associated Effective Charge 32.000000 au Associated Actual Charge 32.000000 au Nuclear Model: Finite nucleus - Gaussian distribution Gaussian exponent, Xi/bohr**(-2): .25236E+09 Shell nPrim nBasis Cartesian Spherical Contaminant s 20 5 X p 17 4 X d 11 2 X Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 GE 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 External field specification in au ================================== x y z Z my(x) my(y) my(z ) 4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 -4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 Nuclear Potential Energy 0.00000000 au Nuclear-External Field Potential Energy 29.17390757 au External Field Potential Energy 1.96798983 au Total Nuclear Potential Energy 29.17390757 au Basis set specifications : Symmetry species ag au Basis functions 15 12 --- Stop Module: seward at Fri Oct 7 14:25:09 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:25:10 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:25:10 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: Ge Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 GE 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 29.173908 Orbital specifications : Symmetry species 1 2 ag au Frozen orbitals 0 0 Aufbau 15 Start temperature = 0.500 End temperature = 0.010 Temperature Factor= 0.460 Deleted orbitals 0 0 Total number of orbitals 15 12 Number of basis functions 15 12 Molecular charge 2.000 SCF Algorithm: Conventional Minimized density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-09 Threshold for density matrix 0.10E-05 Threshold for Fock matrix 0.50E-07 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.15E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-05 DIIS extrapolation of the SCF procedure All orbitals punched on: SCFORB Input vectors read from INPORB Orbital file label: *Guess orbitals Convergence information SCF iterations: Energy and convergence statistics Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -2091.22977117 -2887.73385500 767.33017626 0.00E+00 0.17E+00* 0.33E+00* 0.74E+01 0.24E+03 NoneDa 0. 2 -2093.36680554 -2945.52782435 822.98711124 -0.21E+01* 0.25E+00* 0.45E+00* 0.13E+01 0.39E+01 Damp 0. 3 -2093.90914520 -2910.87265283 787.78960006 -0.54E+00* 0.16E+00* 0.33E+00* 0.12E+01 0.49E+01 Damp 0. 4 -2094.24169513 -2936.15010415 812.73450145 -0.33E+00* 0.11E+00* 0.21E+00* 0.56E+00 0.32E+00 Damp 0. 5 -2094.29262323 -2920.68075356 797.21422276 -0.51E-01* 0.34E-01* 0.11E+00* 0.71E-01 0.94E-01 Damp 0. 6 -2094.32569995 -2928.91805555 805.41844802 -0.33E-01* 0.23E-01* 0.43E-01* 0.12E-01 0.59E-01 Damp 0. 7 -2094.32765289 -2925.73195634 802.23039588 -0.20E-02* 0.59E-02* 0.22E-01* 0.44E-03 0.35E-02 Damp 0. Fermi aufbau procedure completed! nOcc= 9 6 8 -2094.32905311 -2927.33254321 803.82958252 -0.14E-02* 0.39E-02* 0.74E-02* 0.75E-04 0.53E-03 Damp 0. 9 -2094.32911079 -2926.78622499 803.28320663 -0.58E-04* 0.10E-02* 0.37E-02* 0.46E-05 0.30E-05 Damp 0. 10 -2094.32915167 -2927.05964007 803.55658083 -0.41E-04* 0.66E-03* 0.13E-02* 0.70E-06 0.39E-06 Damp 0. 11 -2094.32915337 -2926.96591922 803.46285828 -0.17E-05* 0.17E-03* 0.64E-03* 0.77E-06 0.29E-06 Damp 0. 12 -2094.32915457 -2927.01278065 803.50971851 -0.12E-05* 0.14E-03* 0.64E-03* 0.67E-07 0.15E-06 QNRc2D 0. 13 -2094.32915462 -2926.99671806 803.49365587 -0.50E-07* 0.55E-04* 0.14E-03* 0.89E-07 0.19E-06 QNRc2D 0. 14 -2094.32915466 -2927.00308601 803.50002378 -0.38E-07* 0.12E-07 0.88E-08 0.88E-07 0.19E-06 QNRc2D 0. Convergence after 14 Macro Iterations and 0 additional LS Iterations... ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total SCF energy -2094.3291546554 One-electron energy -2927.0030860121 Two-electron energy 803.5000237830 Nuclear repulsion energy 29.1739075737 Kinetic energy (interpolated) 2227.0672079313 Virial theorem 0.9403978233 Total spin, S(S+1) 0.0000000000 Total spin, S 0.0000000000 Max non-diagonal density matrix element 0.0000000000 Max non-diagonal Fock matrix element 0.0000000088 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: SCF orbitals Molecular orbitals for symmetry species 1: ag Orbital 1 2 3 4 5 6 7 8 9 10 Energy -412.4352 -55.0765 -9.0552 -3.2495 -3.2492 -3.2488 -3.2476 -3.2475 -2.1060 -1.0845 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 2 GE 2s 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0002 3 GE 3s 0.0000 -0.0028 -0.9996 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0262 0.0057 4 GE 4s -0.0001 -0.0006 0.0267 -0.0023 0.0000 0.0000 0.0000 0.0009 -0.9938 0.1079 5 GE 5s 0.0000 -0.0001 0.0028 0.0003 0.0000 0.0000 0.0000 -0.0001 0.1080 0.9941 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 -0.0025 0.0000 0.0000 0.0000 8 GE 3d1- 0.0000 0.0000 -0.0003 -0.7852 0.0000 0.1803 0.0000 0.5924 0.0024 0.0001 9 GE 4d1- 0.0000 0.0000 -0.0001 0.0016 0.0000 -0.0005 0.0000 -0.0019 -0.0055 0.0058 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4258 0.0000 -0.8518 0.0000 -0.3051 0.0007 0.0000 11 GE 4d0 0.0000 0.0000 0.0000 0.0009 0.0000 0.0022 0.0000 0.0010 -0.0017 0.0017 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0021 0.0000 0.0000 0.0000 14 GE 3d2+ 0.0000 0.0000 0.0000 0.4496 0.0000 -0.4918 0.0000 0.7456 -0.0004 0.0000 15 GE 4d2+ 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0013 0.0000 -0.0024 0.0008 -0.0009 Molecular orbitals for symmetry species 2: au Orbital 1 2 3 4 5 6 7 8 9 Energy -48.1720 -48.1719 -48.1718 -6.8579 -6.8565 -6.8559 -1.4897 -1.4548 -1.4430 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0024 0.0000 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0024 0.0000 0.0000 -0.9993 0.0000 4 GE 5px 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0377 0.0000 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0017 0.0000 -0.0018 7 GE 4py 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0018 0.6402 0.0000 0.7672 8 GE 5py 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0043 0.0000 -0.0403 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0020 0.0000 0.0015 11 GE 4pz 0.0000 0.0000 0.0000 -0.0020 0.0000 -0.0015 0.7682 0.0000 -0.6393 12 GE 5pz 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0051 0.0000 0.0336 Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 1.9999 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9766 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0000 4pz 0.0000 4py 0.0000 5s 0.0234 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0000 5pz 0.0000 5py 0.0000 Total 30.0000 N-E 2.0000 Total electronic charge= 30.000000 Total charge= 2.000000 LoProp Charges per center GE Nuclear 32.0000 Electronic -30.0000 Total 2.0000 Natural Bond Order Analysis Molecular Properties: --------------------- Charge (e): = 2.0000 --- Stop Module: scf at Fri Oct 7 14:25:10 2016 /rc=0 --- *** Warning: real file does not exist: JobIph_T *** --- Start Module: rasscf at Fri Oct 7 14:25:11 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module RASSCF with 2000 MB of memory at 14:25:11 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Header of the ONEINT file: -------------------------- Ge Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 OrdInt status: non-squared Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 GE 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 29.173908 Wave function specifications: ----------------------------- Number of closed shell electrons 28 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 14 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 1.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 0 0 Inactive orbitals 8 6 Active orbitals 1 3 RAS1 orbitals 0 0 RAS2 orbitals 1 3 RAS3 orbitals 0 0 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.333 0.333 0.333 highest root included in the CI 3 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- RASSCF algorithm: Conventional Maximum number of macro iterations 200 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-09 Threshold for max MO rotation 0.100E-05 Threshold for max BLB element 0.100E-05 Level shift parameter 0.500E+00 Make Quasi-Newton update The MO-coefficients are taken from the file: INPORB Title: SCF orbitals Total molecular charge 0.00 ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) iter iter root energy change param element value shift minimum type update CPU Total energies have been shifted by -2000.00 au 1 1 5 0 -96.95842299 0.00E+00 0.11E+00* 9 10 1 0.19E+00* 0.00 0.00 SX NO 0.00 2 1 4 0 -96.98734882 -0.29E-01* 0.16E-01* 5 12 1 0.86E-01* 0.00 0.00 SX NO 0.00 3 1 4 0 -96.98966399 -0.23E-02* -0.11E-01* 7 14 1 -0.57E-01* 0.00 0.00 SX NO 0.00 4 1 4 0 -96.99048720 -0.82E-03* 0.70E-02* 5 12 1 0.41E-01* 0.00 0.00 SX NO 0.00 5 1 4 0 -96.99088263 -0.40E-03* 0.28E-02* 6 13 1 -0.28E-01* 0.00 0.59 LS YES 0.00 6 1 3 0 -96.99126614 -0.38E-03* -0.62E-03* 9 10 1 0.11E-02* 0.00 1.01 QN YES 0.00 7 1 3 0 -96.99126713 -0.10E-05* 0.19E-03* 9 10 1 0.26E-03* 0.00 1.30 QN YES 0.00 8 1 2 0 -96.99126720 -0.62E-07* -0.13E-05* 4 11 1 0.59E-05* 0.00 1.01 QN YES 0.00 9 1 2 0 -96.99126720 -0.20E-10 0.30E-06 4 11 1 0.38E-06 0.00 1.06 QN YES 0.00 Convergence after 9 iterations 10 1 2 0 -96.99126720 -0.91E-12 0.30E-06 7 14 1 -0.16E-07 0.00 1.06 QN YES 0.00 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ Note: transformation to natural orbitals has been made, which may change the order of the CSFs. printout of CI-coefficients larger than 0.05 for root 1 energy= -2097.012840 conf/sym 1 222 Coeff Weight 1 2 uu0 0.99380 0.98763 6 0 uu2 -0.11121 0.01237 printout of CI-coefficients larger than 0.05 for root 2 energy= -2096.999839 conf/sym 1 222 Coeff Weight 2 2 u0u -0.99347 0.98698 5 0 u2u -0.11409 0.01302 printout of CI-coefficients larger than 0.05 for root 3 energy= -2096.961123 conf/sym 1 222 Coeff Weight 3 2 0uu 0.99231 0.98467 4 0 2uu -0.12380 0.01533 Natural orbitals and occupation numbers for root 1 sym 1: 1.975266 sym 2: 1.000000 1.000000 0.024734 Natural orbitals and occupation numbers for root 2 sym 1: 1.973965 sym 2: 1.000000 0.026035 1.000000 Natural orbitals and occupation numbers for root 3 sym 1: 1.969349 sym 2: 0.030651 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 28 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 14 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 1.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 0 0 Inactive orbitals 8 6 Active orbitals 1 3 RAS1 orbitals 0 0 RAS2 orbitals 1 3 RAS3 orbitals 0 0 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 3 CI roots used 1 2 3 weights 0.333 0.333 0.333 highest root included in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -2096.99126720 RASSCF energy for state 3 -2096.96112270 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.306E-06 Max non-diagonal density matrix element 0.297E-06 Maximum BLB matrix element -0.157E-07 (orbital pair 7, 14 in symmetry 1) Norm of electronic gradient 0.266E-01 Final state energy(ies): ------------------------ RASSCF root number 1 Total energy = -2097.01283955 RASSCF root number 2 Total energy = -2096.99983933 RASSCF root number 3 Total energy = -2096.96112270 Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1: ag Orbital 1 2 3 4 5 6 7 8 9 10 Energy -411.6865 -54.3318 -8.3058 -2.5038 -2.5033 -2.5027 -2.5009 -2.5008 0.0000 -0.5644 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9729 0.0000 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0001 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 0.0025 4 GE 4s -0.0001 -0.0004 0.0282 -0.0016 0.0000 0.0000 0.0000 0.0007 -0.9994 -0.0190 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0189 0.9998 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 0.0000 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7845 0.0000 0.1803 0.0000 0.5933 0.0017 0.0004 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0001 0.0000 -0.0001 -0.0056 0.0044 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4261 0.0000 -0.8518 0.0000 -0.3046 0.0005 0.0001 11 GE 4d0 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.0001 -0.0017 0.0013 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4504 0.0000 -0.4918 0.0000 0.7451 -0.0002 -0.0001 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0009 -0.0007 Molecular orbitals for symmetry species 2: au Orbital 1 2 3 4 5 6 7 8 9 10 Energy -47.4289 -47.4287 -47.4286 -6.1131 -6.1112 -6.1106 0.0000 0.0000 0.0000 -0.3131 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6769 0.6753 0.6749 0.0000 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0026 0.0000 0.0000 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0026 0.0000 0.0000 -0.9997 0.0000 0.0000 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0247 0.0000 0.0000 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0018 0.0000 -0.0019 0.0002 7 GE 4py 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0019 0.6385 0.0000 0.7682 -0.0469 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0469 0.0000 0.0063 0.6385 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0022 0.0000 0.0016 0.0003 11 GE 4pz 0.0000 0.0000 0.0000 -0.0022 0.0000 -0.0016 0.7662 0.0000 -0.6402 -0.0563 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0563 0.0000 -0.0052 0.7662 Orbital 11 12 Energy -0.2621 -0.2432 Occ. No. 0.0000 0.0000 1 GE 2px 0.0000 0.0000 2 GE 3px 0.0000 0.0000 3 GE 4px 0.0247 0.0000 4 GE 5px -0.9997 0.0000 5 GE 2py 0.0000 0.0000 6 GE 3py 0.0000 0.0001 7 GE 4py 0.0000 0.0063 8 GE 5py 0.0000 -0.7682 9 GE 2pz 0.0000 0.0000 10 GE 3pz 0.0000 -0.0001 11 GE 4pz 0.0000 -0.0052 12 GE 5pz 0.0000 0.6402 Von Neumann Entropy (Root 1) = 1.09611 Mulliken population Analysis for root number: 1 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9745 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9994 4pz 0.5971 4py 0.4222 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0006 5pz 0.0032 5py 0.0022 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 1 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Molecular Charges: ------------------ Mulliken spin population per center and basis function type --------------------------------------------------- GE 1s 0.0000 2s 0.0000 2px 0.0000 2pz 0.0000 2py 0.0000 3s 0.0000 3px 0.0000 3pz 0.0000 3py 0.0000 4s 0.0000 3d2+ 0.0000 3d1+ 0.0000 3d0 0.0000 3d1- 0.0000 3d2- 0.0000 4px 0.9994 4pz 0.5870 4py 0.4076 5s 0.0000 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0000 4d2- 0.0000 5px 0.0006 5pz 0.0032 5py 0.0022 Total 2.0000 Total electronic spin= 2.000000 LoProp population Analysis for root number: 1 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 1 Von Neumann Entropy (Root 2) = 1.10019 Mulliken population Analysis for root number: 2 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9732 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0260 4pz 0.9968 4py 0.9978 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0000 5pz 0.0032 5py 0.0022 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 2 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Molecular Charges: ------------------ Mulliken spin population per center and basis function type --------------------------------------------------- GE 1s 0.0000 2s 0.0000 2px 0.0000 2pz 0.0000 2py 0.0000 3s 0.0000 3px 0.0000 3pz 0.0000 3py 0.0000 4s 0.0000 3d2+ 0.0000 3d1+ 0.0000 3d0 0.0000 3d1- 0.0000 3d2- 0.0000 4px 0.0000 4pz 0.9968 4py 0.9978 5s 0.0000 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0000 4d2- 0.0000 5px 0.0000 5pz 0.0032 5py 0.0022 Total 2.0000 Total electronic spin= 2.000000 LoProp population Analysis for root number: 2 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 2 Von Neumann Entropy (Root 3) = 1.11432 Mulliken population Analysis for root number: 3 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9686 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9994 4pz 0.4278 4py 0.6026 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0006 5pz 0.0001 5py 0.0001 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 3 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Molecular Charges: ------------------ Mulliken spin population per center and basis function type --------------------------------------------------- GE 1s 0.0000 2s 0.0000 2px 0.0000 2pz 0.0000 2py 0.0000 3s 0.0000 3px 0.0000 3pz 0.0000 3py 0.0000 4s 0.0000 3d2+ 0.0000 3d1+ 0.0000 3d0 0.0000 3d1- 0.0000 3d2- 0.0000 4px 0.9994 4pz 0.4098 4py 0.5901 5s 0.0000 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0000 4d2- 0.0000 5px 0.0006 5pz 0.0000 5py 0.0000 Total 2.0000 Total electronic spin= 2.000000 LoProp population Analysis for root number: 3 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 3 Average orbitals are written to the RASORB file Natural orbitals for root 1 are written to the RASORB.1 file Natural orbitals for root 2 are written to the RASORB.2 file Natural orbitals for root 3 are written to the RASORB.3 file Spin density orbitals for root 1 are written to the SPDORB.1 file Spin density orbitals for root 2 are written to the SPDORB.2 file Spin density orbitals for root 3 are written to the SPDORB.3 file --- Stop Module: rasscf at Fri Oct 7 14:25:12 2016 /rc=0 --- *** Warning: real file does not exist: JobMix_T *** --- Start Module: caspt2 at Fri Oct 7 14:25:14 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module CASPT2 with 2000 MB of memory at 14:25:14 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Wave function specifications: ----------------------------- Number of closed shell electrons 0 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 0 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 1.0 State symmetry 1 Number of configuration state fnc. 6 Number of root(s) available 3 Root passed to geometry opt. 3 A file JOBMIX will be created. This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 8 6 Inactive orbitals 0 0 Active orbitals 1 3 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 Type of Fock operator to use: STANDARD Type of HZERO operator to use: NON-STANDARD IPEA The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. -------------------------------------------------------------------------------- Estimated memory requirements: POLY3 : 100455 MKRHS : 100980 SIGMA : 104130 DIADNS: 504 PRPCTL: 105222 Available workspace: 262142378 ******************************************************************************** Multistate initialization phase begins for group 1 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 1 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.009286 0.000000 0.000000 -0.009167 0.000000 0.000000 -0.018452 0.000196 2 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000005 3 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 4 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2097.0128395526 E2 (Non-variational): -0.0184641897 E2 (Variational): -0.0184641897 Total energy: -2097.0313037423 Residual norm: 0.0000000001 Reference weight: 0.99248 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0184641897 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 2 Mu2.0006 Se2.012 1.88619503 -0.05123030 0.02684203 -0.00137512 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9692 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9965 4pz 0.5951 4py 0.4208 5s 0.0032 4d2+ 0.0006 4d1+ 0.0007 4d0 0.0006 4d1- 0.0005 4d2- 0.0006 5px 0.0028 5pz 0.0053 5py 0.0040 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 2 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 2 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.009416 0.000000 0.000000 -0.009195 0.000000 0.000000 -0.018611 0.000211 2 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018623 0.000006 3 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 4 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9998393333 E2 (Non-variational): -0.0186236478 E2 (Variational): -0.0186236478 Total energy: -2097.0184629811 Residual norm: 0.0000000001 Reference weight: 0.99243 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0186236478 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 2 Mu2.0005 Se2.011 1.85047900 0.05252426 -0.02803212 -0.00147237 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9678 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0262 4pz 0.9935 4py 0.9946 5s 0.0032 4d2+ 0.0005 4d1+ 0.0005 4d0 0.0007 4d1- 0.0008 4d2- 0.0005 5px 0.0009 5pz 0.0059 5py 0.0048 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 3 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 3 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.009816 0.000000 0.000000 -0.009304 0.000000 0.000000 -0.019120 0.000258 2 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000008 3 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 4 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9611227038 E2 (Non-variational): -0.0191342937 E2 (Variational): -0.0191342937 Total energy: -2096.9802569975 Residual norm: 0.0000000002 Reference weight: 0.99223 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0191342937 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 2 Mu2.0004 Se2.010 1.74949003 0.05596881 -0.03152871 -0.00176462 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9628 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9962 4pz 0.4271 4py 0.6012 5s 0.0034 4d2+ 0.0007 4d1+ 0.0007 4d0 0.0006 4d1- 0.0007 4d2- 0.0007 5px 0.0031 5pz 0.0013 5py 0.0016 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 Total CASPT2 energies: CASPT2 Root 1 Total energy: -2097.03130374 CASPT2 Root 2 Total energy: -2097.01846298 CASPT2 Root 3 Total energy: -2096.98025700 ******************************************************************************** CASPT2 TIMING INFO: CPU(s) I/O(s) Inizialization 0.01 0.01 CASPT2 equations 0.01 0.03 Properties 0.03 0.05 Gradient/MS coupling 0.00 0.01 Total time 0.05 0.10 ******************************************************************************** MULTI-STATE CASPT2 SECTION -------------------------------------------------------------------------------- Output diagonal energies have been shifted. Add -2097.00000000000 Effective Hamiltonian matrix (Symmetric): 1 2 3 1 -0.03130374 2 0.00000000 -0.01846298 3 0.00000000 0.00000000 0.01974300 Total MS-CASPT2 energies: MS-CASPT2 Root 1 Total energy: -2097.03130374 MS-CASPT2 Root 2 Total energy: -2097.01846298 MS-CASPT2 Root 3 Total energy: -2096.98025700 Eigenvectors: -1.00000000 0.00000000 0.00000000 0.00000000 -1.00000000 0.00000000 0.00000000 0.00000000 -1.00000000 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:2: 1/ 1) 2 uu0 -0.993797 0.987633 6 ( 4:2: 2/ 1) 0 uu2 0.111208 0.012367 The CI coefficients for the MIXED state nr. 2 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 2 ( 1:2: 2/ 1) 2 u0u 0.993470 0.986983 5 ( 4:2: 1/ 1) 0 u2u 0.114093 0.013017 The CI coefficients for the MIXED state nr. 3 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 3 ( 2:1: 1/ 1) 2 0uu -0.992308 0.984675 4 ( 2:1: 1/ 2) 0 2uu 0.123795 0.015325 Memory allocation map at Finish --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - LCI REAL 55 6 2639577 LCI REAL 34 6 2640688 LCI REAL 49 6 2640706 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: caspt2 at Fri Oct 7 14:25:14 2016 /rc=0 --- *** Warning: real file does not exist: JobIph_S *** --- Start Module: rasscf at Fri Oct 7 14:25:16 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module RASSCF with 2000 MB of memory at 14:25:16 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Header of the ONEINT file: -------------------------- Ge Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 OrdInt status: non-squared Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 GE 0.00000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 29.173908 Wave function specifications: ----------------------------- Number of closed shell electrons 28 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 14 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 0 0 Inactive orbitals 8 6 Active orbitals 1 3 RAS1 orbitals 0 0 RAS2 orbitals 1 3 RAS3 orbitals 0 0 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 CI expansion specifications: ---------------------------- Number of configuration state fnc. 12 Number of determinants 12 Number of root(s) required 6 Root chosen for geometry opt. 6 CI roots used 1 2 3 4 5 6 weights 0.167 0.167 0.167 0.167 0.167 0.167 highest root included in the CI 6 max. size of the explicit Hamiltonian 12 Optimization specifications: ---------------------------- RASSCF algorithm: Conventional Maximum number of macro iterations 200 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-09 Threshold for max MO rotation 0.100E-05 Threshold for max BLB element 0.100E-05 Level shift parameter 0.500E+00 Make Quasi-Newton update Orbitals from runfile: rasscf orbitals The MO-coefficients are taken from rasscf orbitals on runfile Total molecular charge 0.00 ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) iter iter root energy change param element value shift minimum type update CPU Total energies have been shifted by -2000.00 au 1 1 4 0 -96.94489213 0.00E+00 0.10E-01* 9 12 2 0.52E-02* 0.00 0.00 SX NO 0.00 2 1 3 0 -96.94502453 -0.13E-03* -0.91E-03* 5 12 1 0.20E-02* 0.00 0.00 SX NO 0.00 3 1 3 0 -96.94502693 -0.24E-05* -0.36E-03* 5 12 1 -0.14E-02* 0.00 0.00 SX NO 0.00 4 1 3 0 -96.94502747 -0.54E-06* -0.16E-03* 6 13 1 0.98E-03* 0.00 0.00 SX NO 0.00 5 1 3 0 -96.94502771 -0.23E-06* -0.66E-04* 5 12 1 -0.69E-03* 0.00 0.59 LS YES 0.00 6 1 3 0 -96.94502793 -0.23E-06* -0.22E-04* 9 10 1 -0.37E-04* 0.00 1.00 QN YES 0.00 7 1 3 0 -96.94502793 -0.13E-08* -0.68E-05* 9 10 1 -0.89E-05* 0.00 1.31 QN YES 0.00 8 1 2 0 -96.94502793 -0.78E-10 0.48E-07 6 12 2 0.60E-07 0.00 1.00 QN YES 0.00 Convergence after 8 iterations 9 1 2 0 -96.94502793 0.00E+00 0.48E-07 4 11 1 -0.12E-07 0.00 1.00 QN YES 0.00 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ Note: transformation to natural orbitals has been made, which may change the order of the CSFs. printout of CI-coefficients larger than 0.05 for root 1 energy= -2097.003292 conf/sym 1 222 Coeff Weight 1 2 200 0.97792 0.95634 4 2 020 -0.12812 0.01641 6 2 002 -0.09474 0.00898 7 0 220 -0.09301 0.00865 9 0 202 -0.09445 0.00892 printout of CI-coefficients larger than 0.05 for root 2 energy= -2096.972885 conf/sym 1 222 Coeff Weight 2 2 ud0 0.99394 0.98792 11 0 ud2 -0.10989 0.01208 printout of CI-coefficients larger than 0.05 for root 3 energy= -2096.959740 conf/sym 1 222 Coeff Weight 3 2 u0d -0.99362 0.98728 10 0 u2d -0.11277 0.01272 printout of CI-coefficients larger than 0.05 for root 4 energy= -2096.925802 conf/sym 1 222 Coeff Weight 1 2 200 -0.07566 0.00572 4 2 020 -0.90846 0.82530 6 2 002 0.38748 0.15014 7 0 220 0.11876 0.01410 12 0 022 0.05504 0.00303 printout of CI-coefficients larger than 0.05 for root 5 energy= -2096.920336 conf/sym 1 222 Coeff Weight 5 2 0ud -0.99247 0.98499 8 0 2ud 0.12251 0.01501 printout of CI-coefficients larger than 0.05 for root 6 energy= -2096.888113 conf/sym 1 222 Coeff Weight 1 2 200 0.12223 0.01494 4 2 020 0.36483 0.13310 6 2 002 0.90278 0.81502 7 0 220 -0.05416 0.00293 9 0 202 -0.12069 0.01457 12 0 022 -0.13943 0.01944 Natural orbitals and occupation numbers for root 1 sym 1: 1.963451 sym 2: 1.947817 0.051534 0.037198 Natural orbitals and occupation numbers for root 2 sym 1: 1.975850 sym 2: 1.000000 1.000000 0.024150 Natural orbitals and occupation numbers for root 3 sym 1: 1.974565 sym 2: 1.000000 0.025435 1.000000 Natural orbitals and occupation numbers for root 4 sym 1: 1.962330 sym 2: 0.043059 1.684863 0.309748 Natural orbitals and occupation numbers for root 5 sym 1: 1.969981 sym 2: 0.030019 1.000000 1.000000 Natural orbitals and occupation numbers for root 6 sym 1: 1.926117 sym 2: 0.064879 0.310957 1.698047 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 28 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 14 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 0 0 Inactive orbitals 8 6 Active orbitals 1 3 RAS1 orbitals 0 0 RAS2 orbitals 1 3 RAS3 orbitals 0 0 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 CI expansion specifications: ---------------------------- Number of configuration state fnc. 12 Number of determinants 12 Number of root(s) required 6 CI roots used 1 2 3 4 5 6 weights 0.167 0.167 0.167 0.167 0.167 0.167 highest root included in the CI 6 Root passed to geometry opt. 6 Final optimization conditions: ------------------------------ Average CI energy -2096.94502793 RASSCF energy for state 6 -2096.88811336 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.614E-07 Max non-diagonal density matrix element 0.482E-07 Maximum BLB matrix element -0.121E-07 (orbital pair 4, 11 in symmetry 1) Norm of electronic gradient 0.346E-01 Final state energy(ies): ------------------------ RASSCF root number 1 Total energy = -2097.00329223 RASSCF root number 2 Total energy = -2096.97288528 RASSCF root number 3 Total energy = -2096.95973952 RASSCF root number 4 Total energy = -2096.92580151 RASSCF root number 5 Total energy = -2096.92033570 RASSCF root number 6 Total energy = -2096.88811336 Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1: ag Orbital 1 2 3 4 5 6 7 8 9 10 Energy -411.6940 -54.3387 -8.3124 -2.5104 -2.5100 -2.5093 -2.5076 -2.5075 0.0000 -0.5666 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9620 0.0000 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0001 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 0.0025 4 GE 4s -0.0001 -0.0004 0.0282 -0.0015 0.0000 0.0000 0.0000 0.0006 -0.9994 -0.0183 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0182 0.9998 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.0000 0.0000 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7844 0.0000 0.1803 0.0000 0.5934 0.0015 0.0004 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0001 0.0000 -0.0002 -0.0057 0.0044 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4262 0.0000 -0.8518 0.0000 -0.3045 0.0004 0.0001 11 GE 4d0 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0001 -0.0017 0.0013 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4506 0.0000 -0.4918 0.0000 0.7451 -0.0002 -0.0001 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0009 -0.0007 Molecular orbitals for symmetry species 2: au Orbital 1 2 3 4 5 6 7 8 9 10 Energy -47.4358 -47.4356 -47.4355 -6.1197 -6.1179 -6.1172 0.0000 0.0000 0.0000 -0.3150 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6810 0.6788 0.6782 0.0000 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0029 0.0000 0.0000 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0029 0.0000 0.0000 -0.9994 0.0000 0.0000 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0350 0.0000 0.0000 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0020 0.0000 -0.0021 0.0002 7 GE 4py 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0021 0.6381 0.0000 0.7681 -0.0517 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0517 0.0000 0.0148 0.6381 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0024 0.0000 0.0018 0.0003 11 GE 4pz 0.0000 0.0000 0.0000 -0.0024 0.0000 -0.0018 0.7657 0.0000 -0.6401 -0.0620 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0620 0.0000 -0.0123 0.7657 Orbital 11 12 Energy -0.2635 -0.2445 Occ. No. 0.0000 0.0000 1 GE 2px 0.0000 0.0000 2 GE 3px 0.0000 0.0000 3 GE 4px 0.0350 0.0000 4 GE 5px -0.9994 0.0000 5 GE 2py 0.0000 0.0000 6 GE 3py 0.0000 0.0001 7 GE 4py 0.0000 0.0148 8 GE 5py 0.0000 -0.7681 9 GE 2pz 0.0000 0.0000 10 GE 3pz 0.0000 -0.0001 11 GE 4pz 0.0000 -0.0123 12 GE 5pz 0.0000 0.6401 Von Neumann Entropy (Root 1) = 0.30620 Mulliken population Analysis for root number: 1 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9628 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0515 4pz 1.1573 4py 0.8150 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0001 5pz 0.0075 5py 0.0052 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 1 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 1 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 1 Von Neumann Entropy (Root 2) = 1.09426 Mulliken population Analysis for root number: 2 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9751 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9988 4pz 0.5962 4py 0.4214 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0012 5pz 0.0038 5py 0.0027 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 2 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 2 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 2 Von Neumann Entropy (Root 3) = 1.09831 Mulliken population Analysis for root number: 3 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9739 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0254 4pz 0.9960 4py 0.9971 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0000 5pz 0.0040 5py 0.0029 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 3 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 3 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 3 Von Neumann Entropy (Root 4) = 0.77127 Mulliken population Analysis for root number: 4 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9616 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 1.6828 4pz 0.1522 4py 0.2003 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0021 5pz 0.0002 5py 0.0002 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 4 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 4 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 4 Von Neumann Entropy (Root 5) = 1.11242 Mulliken population Analysis for root number: 5 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9693 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9988 4pz 0.4273 4py 0.6022 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0012 5pz 0.0003 5py 0.0003 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 5 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 5 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 5 Von Neumann Entropy (Root 6) = 0.83072 Mulliken population Analysis for root number: 6 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 1.9999 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9255 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.3106 4pz 0.7337 4py 1.0282 5s 0.0007 4d2+ 0.0000 4d1+ 0.0000 4d0 0.0000 4d1- 0.0001 4d2- 0.0000 5px 0.0004 5pz 0.0005 5py 0.0005 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties for root number: 6 ----------------------------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 LoProp population Analysis for root number: 6 ----------------------------------------------- LoProp Charges per center GE Nuclear 32.0000 Electronic -32.0000 Total 0.0000 Natural Bond Order Analysis for root number: 6 Average orbitals are written to the RASORB file Natural orbitals for root 1 are written to the RASORB.1 file Natural orbitals for root 2 are written to the RASORB.2 file Natural orbitals for root 3 are written to the RASORB.3 file Natural orbitals for root 4 are written to the RASORB.4 file Natural orbitals for root 5 are written to the RASORB.5 file Natural orbitals for root 6 are written to the RASORB.6 file Spin density orbitals for root 1 are written to the SPDORB.1 file Spin density orbitals for root 2 are written to the SPDORB.2 file Spin density orbitals for root 3 are written to the SPDORB.3 file Spin density orbitals for root 4 are written to the SPDORB.4 file Spin density orbitals for root 5 are written to the SPDORB.5 file Spin density orbitals for root 6 are written to the SPDORB.6 file --- Stop Module: rasscf at Fri Oct 7 14:25:17 2016 /rc=0 --- *** Warning: real file does not exist: JobMix_S *** --- Start Module: caspt2 at Fri Oct 7 14:25:19 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module CASPT2 with 2000 MB of memory at 14:25:19 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Wave function specifications: ----------------------------- Number of closed shell electrons 0 Number of electrons in active shells 4 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 0 Number of active orbitals 4 Number of secondary orbitals 9 Spin quantum number 0.0 State symmetry 1 Number of configuration state fnc. 12 Number of root(s) available 6 Root passed to geometry opt. 6 A file JOBMIX will be created. This is a MULTISTATE CASSCF reference Number of CI roots used 6 These are: 1 2 3 4 5 6 Orbital specifications: ----------------------- Symmetry species 1 2 ag au Frozen orbitals 8 6 Inactive orbitals 0 0 Active orbitals 1 3 Secondary orbitals 6 3 Deleted orbitals 0 0 Number of basis functions 15 12 Type of Fock operator to use: STANDARD Type of HZERO operator to use: NON-STANDARD IPEA The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. -------------------------------------------------------------------------------- Estimated memory requirements: POLY3 : 100560 MKRHS : 100980 SIGMA : 104130 DIADNS: 504 PRPCTL: 105222 Available workspace: 262142148 ******************************************************************************** Multistate initialization phase begins for group 1 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 1 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 438 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.008363 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018716 0.000085 2 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000002 3 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2097.0032922311 E2 (Non-variational): -0.0187188401 E2 (Variational): -0.0187188401 Total energy: -2097.0220110712 Residual norm: 0.0000000007 Reference weight: 0.99208 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0187188401 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 1 Mu1.0004 Se1.012 3.13196104 -0.08275618 0.02626677 -0.00217374 ATVX 1 Mu1.0005 Se1.013 3.15256112 -0.08095943 0.02553285 -0.00206712 ATVX 2 Mu2.0004 Se2.011 1.85231371 -0.05382733 0.02865326 -0.00154233 ATVX 2 Mu2.0005 Se2.012 1.88710016 0.05282055 -0.02762219 -0.00145902 BVATP 1 Mu1.0001 Se2.010 Se2.010 1.68942078 -0.05117235 0.03023324 -0.00154711 BVATP 2 Mu2.0001 Se2.010 Se1.010 1.72667055 -0.05247205 0.03042107 -0.00159626 BVATM 2 Mu2.0001 Se2.010 Se1.010 1.72667055 0.04983854 -0.02891924 -0.00144129 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9570 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0517 4pz 1.1526 4py 0.8118 5s 0.0033 4d2+ 0.0004 4d1+ 0.0007 4d0 0.0009 4d1- 0.0004 4d2- 0.0005 5px 0.0009 5pz 0.0116 5py 0.0084 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 2 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 2 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.009872 0.000000 0.000000 -0.019912 0.000148 2 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000004 3 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 4 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9728852760 E2 (Non-variational): -0.0199213368 E2 (Variational): -0.0199213368 Total energy: -2096.9928066128 Residual norm: 0.0000000000 Reference weight: 0.99177 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0199213368 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 1 Mu1.0004 Se1.011 2.91475395 -0.08604910 0.02936689 -0.00252699 ATVX 1 Mu1.0004 Se1.015 2.92441813 0.07800832 -0.02654875 -0.00207102 ATVX 2 Mu2.0006 Se2.012 1.88885791 -0.05383309 0.02819402 -0.00151777 BVATP 1 Mu1.0001 Se2.011 Se2.010 1.72084190 -0.04782846 0.02762514 -0.00132127 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9693 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9957 4pz 0.5937 4py 0.4197 5s 0.0031 4d2+ 0.0011 4d1+ 0.0004 4d0 0.0008 4d1- 0.0006 4d2- 0.0005 5px 0.0037 5pz 0.0067 5py 0.0049 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 3 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 3 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.010220 0.000000 0.000000 -0.009903 0.000000 0.000000 -0.020123 0.000160 2 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000004 3 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 4 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9597395237 E2 (Non-variational): -0.0201327237 E2 (Variational): -0.0201327237 Total energy: -2096.9798722474 Residual norm: 0.0000000001 Reference weight: 0.99166 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0201327237 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 1 Mu1.0003 Se1.015 2.92705098 -0.09514745 0.03235163 -0.00307817 ATVX 2 Mu2.0005 Se2.011 1.85318458 -0.05499745 0.02933497 -0.00161335 BVATP 1 Mu1.0001 Se2.012 Se2.010 1.72706075 -0.04790736 0.02755477 -0.00132008 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9679 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.0257 4pz 0.9919 4py 0.9934 5s 0.0031 4d2+ 0.0002 4d1+ 0.0005 4d0 0.0003 4d1- 0.0018 4d2- 0.0005 5px 0.0009 5pz 0.0076 5py 0.0061 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 4 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 4 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 438 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.009645 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.020224 0.000155 2 0.000000 0.000000 -0.009650 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000005 3 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 4 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9258015139 E2 (Non-variational): -0.0202316855 E2 (Variational): -0.0202316855 Total energy: -2096.9460331994 Residual norm: 0.0000000002 Reference weight: 0.99139 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0202316855 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 1 Mu1.0005 Se1.014 3.01872346 0.10191508 -0.03357852 -0.00342216 ATVX 2 Mu2.0004 Se2.010 1.71825834 0.05590651 -0.03201769 -0.00179000 ATVX 2 Mu2.0005 Se2.012 1.81368022 -0.04712621 0.02559905 -0.00120639 BVATP 1 Mu1.0001 Se2.011 Se2.011 1.66322369 -0.04840536 0.02893503 -0.00140061 BVATP 2 Mu2.0001 Se2.011 Se1.010 1.69701622 0.05108926 -0.03009569 -0.00153757 BVATM 2 Mu2.0001 Se2.011 Se1.010 1.69701622 -0.04496111 0.02647748 -0.00119046 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9551 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 1.6762 4pz 0.1523 4py 0.2001 5s 0.0036 4d2+ 0.0004 4d1+ 0.0012 4d0 0.0003 4d1- 0.0002 4d2- 0.0013 5px 0.0071 5pz 0.0011 5py 0.0012 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 5 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 5 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 303 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.020619 0.000198 2 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000006 3 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 4 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.9203357002 E2 (Non-variational): -0.0206308081 E2 (Variational): -0.0206308081 Total energy: -2096.9409665083 Residual norm: 0.0000000001 Reference weight: 0.99150 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0206308081 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 1 Mu1.0004 Se1.015 2.93360712 -0.11993111 0.04067685 -0.00487842 ATVX 2 Mu2.0004 Se2.010 1.75229585 0.05806370 -0.03267253 -0.00189709 BVATP 1 Mu1.0001 Se2.012 Se2.011 1.73953460 0.04854613 -0.02765241 -0.00134242 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 2.0000 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9630 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.9951 4pz 0.4265 4py 0.6006 5s 0.0033 4d2+ 0.0013 4d1+ 0.0005 4d0 0.0007 4d1- 0.0007 4d2- 0.0004 5px 0.0043 5pz 0.0016 5py 0.0021 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 ******************************************************************************** Multistate initialization phase begins for group 6 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 6 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Total nr of CASPT2 parameters: Before reduction: 627 After reduction: 438 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 -0.006357 0.000000 0.000000 -0.012474 0.000000 0.000000 -0.018831 0.000207 2 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000006 3 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 4 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Reference energy: -2096.8881133614 E2 (Non-variational): -0.0188404896 E2 (Variational): -0.0188404896 Total energy: -2096.9069538511 Residual norm: 0.0000000004 Reference weight: 0.99113 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0188404896 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION ATVX 2 Mu2.0004 Se2.010 1.70478761 -0.05486613 0.03166348 -0.00173725 ATVX 2 Mu2.0005 Se2.011 1.76041803 -0.05032619 0.02824843 -0.00142164 BVATP 1 Mu1.0001 Se2.012 Se2.012 1.67130770 -0.05459689 0.03243472 -0.00177083 BVATP 2 Mu2.0001 Se2.012 Se1.010 1.69309364 0.05140905 -0.03031951 -0.00155870 BVATM 2 Mu2.0001 Se2.012 Se1.010 1.69309364 -0.04422098 0.02604144 -0.00115158 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- GE 1s 2.0000 2s 2.0000 2px 2.0000 2pz 2.0000 2py 2.0000 3s 1.9999 3px 2.0000 3pz 2.0000 3py 2.0000 4s 1.9183 3d2+ 2.0000 3d1+ 2.0000 3d0 2.0000 3d1- 2.0000 3d2- 2.0000 4px 0.3096 4pz 0.7313 4py 1.0244 5s 0.0046 4d2+ 0.0005 4d1+ 0.0004 4d0 0.0007 4d1- 0.0005 4d2- 0.0005 5px 0.0022 5pz 0.0032 5py 0.0040 Total 32.0000 N-E 0.0000 Total electronic charge= 32.000000 Total charge= 0.000000 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- Charge (e): = 0.0000 Total CASPT2 energies: CASPT2 Root 1 Total energy: -2097.02201107 CASPT2 Root 2 Total energy: -2096.99280661 CASPT2 Root 3 Total energy: -2096.97987225 CASPT2 Root 4 Total energy: -2096.94603320 CASPT2 Root 5 Total energy: -2096.94096651 CASPT2 Root 6 Total energy: -2096.90695385 ******************************************************************************** CASPT2 TIMING INFO: CPU(s) I/O(s) Inizialization 0.01 0.01 CASPT2 equations 0.01 0.02 Properties 0.03 0.06 Gradient/MS coupling 0.00 0.00 Total time 0.05 0.09 ******************************************************************************** MULTI-STATE CASPT2 SECTION -------------------------------------------------------------------------------- Output diagonal energies have been shifted. Add -2097.00000000000 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 5 1 -0.02201107 2 0.00000000 0.00719339 3 0.00000000 0.00000000 0.02012775 4 -0.00060434 0.00000000 0.00000000 0.05396680 5 0.00000000 0.00000000 0.00000000 0.00000000 0.05903349 6 0.00121679 0.00000000 0.00000000 -0.00108398 0.00000000 6 6 0.09304615 Total MS-CASPT2 energies: MS-CASPT2 Root 1 Total energy: -2097.02202856 MS-CASPT2 Root 2 Total energy: -2096.99280661 MS-CASPT2 Root 3 Total energy: -2096.97987225 MS-CASPT2 Root 4 Total energy: -2096.94605896 MS-CASPT2 Root 5 Total energy: -2096.94096651 MS-CASPT2 Root 6 Total energy: -2096.90691060 Eigenvectors: -0.99991444 0.00000000 0.00000000 -0.00750590 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.00000000 0.00000000 0.00000000 -0.00780189 0.00000000 0.00000000 0.99958138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.01049950 0.00000000 0.00000000 0.02794165 0.00000000 0.01071310 0.00000000 0.00000000 -0.02786045 0.00000000 0.99955441 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:1: 1/ 1) 2 200 -0.975967 0.952512 4 ( 3:1: 1/ 1) 2 020 0.139023 0.019327 6 ( 3:1: 3/ 1) 2 002 0.101186 0.010239 7 ( 3:1: 1/ 2) 0 220 0.091506 0.008373 9 ( 3:1: 3/ 2) 0 202 0.093498 0.008742 The CI coefficients for the MIXED state nr. 2 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 2 ( 2:2: 1/ 1) 2 ud0 0.993944 0.987925 11 ( 5:2: 2/ 1) 0 ud2 -0.109887 0.012075 The CI coefficients for the MIXED state nr. 3 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 3 ( 2:2: 2/ 1) 2 u0d 0.993621 0.987283 10 ( 5:2: 1/ 1) 0 u2d 0.112771 0.012717 The CI coefficients for the MIXED state nr. 4 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:1: 1/ 1) 2 200 -0.079551 0.006328 4 ( 3:1: 1/ 1) 2 020 -0.896923 0.804471 6 ( 3:1: 3/ 1) 2 002 0.413257 0.170781 7 ( 3:1: 1/ 2) 0 220 0.117896 0.013900 12 ( 6:1: 1/ 1) 0 022 0.050925 0.002593 The CI coefficients for the MIXED state nr. 5 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 5 ( 3:1: 2/ 1) 2 0ud -0.992467 0.984990 8 ( 3:1: 2/ 2) 0 2ud 0.122514 0.015010 The CI coefficients for the MIXED state nr. 6 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:1: 1/ 1) 2 200 0.134756 0.018159 4 ( 3:1: 1/ 1) 2 020 0.388608 0.151016 6 ( 3:1: 3/ 1) 2 002 0.890570 0.793114 7 ( 3:1: 1/ 2) 0 220 -0.058445 0.003416 9 ( 3:1: 3/ 2) 0 202 -0.120502 0.014521 12 ( 6:1: 1/ 1) 0 022 -0.140619 0.019774 Memory allocation map at Finish --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - LCI REAL 55 12 2639623 LCI REAL 40 12 2639647 LCI REAL 31 12 2640918 LCI REAL 33 12 2640942 LCI REAL 49 12 2640966 LCI REAL 35 12 2640990 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: caspt2 at Fri Oct 7 14:25:20 2016 /rc=0 --- *** --- Start Module: rassi at Fri Oct 7 14:25:22 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module RASSI with 2000 MB of memory at 14:25:22 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() ******************************************************************************** * * * General data section * * * ******************************************************************************** Specific data for JOBIPH file JOB001 ------------------------------------- Header from SEWARD: Ge Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 CASSCF title (first line only): Ge STATE IRREP: 1 SPIN MULTIPLICITY: 3 ACTIVE ELECTRONS: 4 MAX RAS1 HOLES: 0 MAX RAS3 ELECTRONS: 0 NR OF CONFIG: 6 Specific data for JOBIPH file JOB002 ------------------------------------- Header from SEWARD: Ge Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 CASSCF title (first line only): Ge STATE IRREP: 1 SPIN MULTIPLICITY: 1 ACTIVE ELECTRONS: 4 MAX RAS1 HOLES: 0 MAX RAS3 ELECTRONS: 0 NR OF CONFIG: 12 ############################################################################### ############################################################################### ### ### ### ### ### Requested integrals are missing. ### ### ### ### ### ############################################################################### ############################################################################### Property name, and component:MLTPL 1 1 This record cannot be found. Some of the requested properties cannot be computed. Suggested fix: Try recomputing one-electron integrals with keyword 'OneOnly', and additional keywords for the properties needed. Also missing:MLTPL 1 2 Also missing:MLTPL 1 3 Also missing:MLTPL 1 1 Also missing:MLTPL 1 2 Also missing:MLTPL 1 3 Also missing:ANGMOM 1 Also missing:ANGMOM 2 Also missing:ANGMOM 3 The following data are common to all the states: ------------------------------------------------ NR of irreps: 2 Total No./Irrep Irrep 1 2 ag au INACTIVE 14 8 6 ACTIVE 4 1 3 SECONDARY 9 6 3 BASIS 27 15 12 ( NOTE: Frozen counts as inactive, deleted as secondary.) THIS IS A CASSCF WAVE FUNCTION. THE CI EXPANSION TYPE IS:GENERAL THE ACTIVE SPACE IS SUBDIVIDED INTO: RAS1 0 0 0 RAS2 4 1 3 RAS3 0 0 0 MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR S, UNLESS ZERO BY SYMMETRY. (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper ator) AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP) The Hamiltonian is initialized as diagonal with energies from JOBIPH files. EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED Nr of states: 9 State: 1 2 3 4 5 6 7 8 9 JobIph: 1 1 1 2 2 2 2 2 2 Root nr: 1 2 3 1 2 3 4 5 6 HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: (Assumed diagonal using JOBIPH energies) Diagonal, with energies -2097.03130374 -2097.01846298 -2096.98025700 -2097.02202856 -2096.99280661 -2096.97987225 -2096.94605896 -2096.94096651 -2096.90691060 OVERLAP MATRIX FOR THE ORIGINAL STATES: Diagonal, with elements 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 Total energies (spin-free): RASSI State 1 Total energy: -2097.03130374 RASSI State 2 Total energy: -2097.01846298 RASSI State 3 Total energy: -2096.98025700 RASSI State 4 Total energy: -2097.02202856 RASSI State 5 Total energy: -2096.99280661 RASSI State 6 Total energy: -2096.97987225 RASSI State 7 Total energy: -2096.94605896 RASSI State 8 Total energy: -2096.94096651 RASSI State 9 Total energy: -2096.90691060 **************************************************************************************************** * * * Spin-free section * * * **************************************************************************************************** SPIN-FREE ENERGIES: (Shifted by EVAC (a.u.) = -2000.0) SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) 1 -97.03130374 0.000000 0.000 2 -97.01846298 0.349415 2818.221 3 -96.98025700 1.389053 11203.466 4 -97.02202856 0.252390 2035.666 5 -96.99280661 1.047560 8449.143 6 -96.97987225 1.399522 11287.908 7 -96.94605896 2.319629 18709.067 8 -96.94096651 2.458201 19826.731 9 -96.90691060 3.384910 27301.140 **************************************************************************************************** * * * Spin-orbit section * * * **************************************************************************************************** Complex SO-Hamiltonian matrix elements over spin components of spin-free eigenstates (SFS): (In cm-1. Print threshold:290.000 cm-1) ---------------------------------------------------------------------- I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute 4 1.0 -1.0 1 1.0 -1.0 0.000 -328.336 328.336 6 1.0 1.0 3 1.0 1.0 0.000 328.336 328.336 10 0.0 0.0 4 1.0 -1.0 0.000 -341.860 341.860 10 0.0 0.0 6 1.0 1.0 0.000 341.860 341.860 11 0.0 0.0 5 1.0 0.0 0.000 -322.182 322.182 12 0.0 0.0 2 1.0 0.0 0.000 321.927 321.927 13 0.0 0.0 2 1.0 0.0 0.000 331.148 331.148 15 0.0 0.0 4 1.0 -1.0 0.000 -404.638 404.638 15 0.0 0.0 6 1.0 1.0 0.000 404.638 404.638 15 0.0 0.0 7 1.0 -1.0 355.461 0.000 355.461 15 0.0 0.0 8 1.0 0.0 0.000 603.238 603.238 15 0.0 0.0 9 1.0 1.0 355.461 0.000 355.461 ---------------------------------------------------------------------- Total energies including SO-coupling: SO-RASSI State 1 Total energy: -2097.03229696 SO-RASSI State 2 Total energy: -2097.03161609 SO-RASSI State 3 Total energy: -2097.03143051 SO-RASSI State 4 Total energy: -2097.02231286 SO-RASSI State 5 Total energy: -2097.01866861 SO-RASSI State 6 Total energy: -2097.01822087 SO-RASSI State 7 Total energy: -2097.01748923 SO-RASSI State 8 Total energy: -2096.99293277 SO-RASSI State 9 Total energy: -2096.98174867 SO-RASSI State 10 Total energy: -2096.98032160 SO-RASSI State 11 Total energy: -2096.97992521 SO-RASSI State 12 Total energy: -2096.97825381 SO-RASSI State 13 Total energy: -2096.94593337 SO-RASSI State 14 Total energy: -2096.94089627 SO-RASSI State 15 Total energy: -2096.90666781 Eigenvalues of complex Hamiltonian: ----------------------------------- (Shifted by EVAC (a.u.) = -2000.0) Relative EVac(au) Rel lowest level(eV) D:o, cm**(-1) J-value 1 -97.03229696 0.000000 0.000 1.0 2 -97.03161609 0.018527 149.433 1.0 3 -97.03143051 0.023577 190.162 1.0 4 -97.02231286 0.271681 2191.255 0.3 5 -97.01866861 0.370846 2991.076 1.0 6 -97.01822087 0.383030 3089.343 1.0 7 -97.01748923 0.402939 3249.919 0.9 8 -96.99293277 1.071154 8639.440 0.0 9 -96.98174867 1.375489 11094.067 0.7 10 -96.98032160 1.414321 11407.271 1.0 11 -96.97992521 1.425108 11494.269 1.0 12 -96.97825381 1.470589 11861.100 0.6 13 -96.94593337 2.350073 18954.615 0.0 14 -96.94089627 2.487139 20060.132 0.0 15 -96.90666781 3.418543 27572.410 0.0 Weights of the five most important spin-orbit-free states for each spin-orbit s tate. SO State Total energy (au) Spin-free states, spin, and weights ------------------------------------------------------------------------------- ------------------------ 1 -97.032297 1 1.0 0.9154 4 0.0 0.0511 2 1.0 0.0312 3 1.0 0.0014 7 0.0 0.0006 2 -97.031616 1 1.0 0.9789 2 1.0 0.0209 8 0.0 0.0003 4 0.0 0.0000 3 1.0 0.0000 3 -97.031431 1 1.0 0.9976 6 0.0 0.0013 3 1.0 0.0011 2 1.0 0.0000 4 0.0 0.0000 4 -97.022313 4 0.0 0.7867 2 1.0 0.1362 1 1.0 0.0768 7 0.0 0.0002 3 1.0 0.0001 5 -97.018669 2 1.0 0.9933 5 0.0 0.0050 3 1.0 0.0017 4 0.0 0.0000 1 1.0 0.0000 6 -97.018221 2 1.0 0.9787 1 1.0 0.0207 8 0.0 0.0006 4 0.0 0.0000 3 1.0 0.0000 7 -97.017489 2 1.0 0.8298 4 0.0 0.1618 1 1.0 0.0056 3 1.0 0.0021 9 0.0 0.0005 8 -96.992933 5 0.0 0.9753 3 1.0 0.0205 2 1.0 0.0041 7 0.0 0.0000 1 1.0 0.0000 9 -96.981749 3 1.0 0.5565 6 0.0 0.4435 1 1.0 0.0000 2 1.0 0.0000 5 0.0 0.0000 10 -96.980322 3 1.0 0.9926 9 0.0 0.0021 2 1.0 0.0021 7 0.0 0.0014 1 1.0 0.0013 11 -96.979925 3 1.0 0.9778 5 0.0 0.0196 2 1.0 0.0026 6 0.0 0.0000 8 0.0 0.0000 12 -96.978254 6 0.0 0.5552 3 1.0 0.4424 1 1.0 0.0024 5 0.0 0.0000 2 1.0 0.0000 13 -96.945933 7 0.0 0.9976 3 1.0 0.0015 1 1.0 0.0007 2 1.0 0.0002 9 0.0 0.0000 14 -96.940896 8 0.0 0.9991 2 1.0 0.0005 1 1.0 0.0004 7 0.0 0.0000 3 1.0 0.0000 15 -96.906668 9 0.0 0.9971 3 1.0 0.0023 2 1.0 0.0005 1 1.0 0.0001 7 0.0 0.0000 ------------------------------------------------------------------------------- ------------------------ **************************************************************************************************** * * * Special properties section * * * **************************************************************************************************** Dipole Trans Strengths (SO states) --- Stop Module: rassi at Fri Oct 7 14:25:22 2016 /rc=0 --- Happy landing! --- Stop Module: auto at Fri Oct 7 14:25:23 2016 /rc=0 --- --- Module auto spent 16 seconds