Thanks.

## $molecule

1 2 #charge & multip

Cu -0.497099330 -0.002947368 0.000000000

$end

$rem

jobtype sp

exchange b3lyp

basis def2-TZVP

CAS_METHOD 2

CAS_M_S 1 #This is the number of unpaired e-s

ASCI_DIAG 1

CAS_N_ELEC 17 # I am playing around with this

CAS_N_ORB 44 # I am playing around with this

CAS_N_ROOTS 1

CAS_SOLVER 2

ASCI_NDETS 50000 # I am playing around with this

ASCI_USE_NAT_ORBS TRUE #The DL paper suggests that this is useful

THRESH 5 #ok for now

max_scf_cycles 400

SCF_CONVERGENCE 5 #ok for now

mem_total 80000

mem_static 40000

symmetry false

sym_ignore true

scf_algorithm diis_gdm

$end

OUTPUT

Analysis of ASCI wave function for root 0

Distribution of determinants by excitation level

level Ndets weight cum. weight

0 1 9.09871e-01 9.09871e-01 #looks reasonable based on older casscf calcns with molcas

1 205 1.84499e-03 9.11716e-01

2 12705 8.46220e-02 9.96338e-01

3 7527 5.59334e-04 9.96898e-01

4 29562 3.10239e-03 1.00000e+00

```
Orbital Energies (a.u.) #actually occupation #s
```

Alpha MOs

– Occupied –

2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000

2.0000 2.0000 1.9829 1.9828 1.9826 1.9826 1.9825 1.9803

1.9687 1.9655 0.9938

```
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
```

```
1 Cu 0.903850 0.000000
2 others -0.300978 0.000000
3 others
4 others
```

Sum of atomic charges = 1.000000

Sum of spin charges = 0.000000