MECP at CCSD/6-31g level between T0/S1 states

Hi
I am try to perform mecp calculation in between T0 to S1 states at ccsd level, but i faced some problem to run. here i attach my input and output file . please help , how to resolve this problem.

  1. List item input
    $molecule
    0 1
    O 1.6711782353 0.4624361634 -0.0000000000
    N -0.6749815586 -0.1200639725 0.0000000000
    O 0.2871817001 -0.8298283662 -0.0000000000
    N -1.5632997038 0.5374465509 -0.0000000000
    $end

$rem
JOBTYPE opt
METHOD ccsd
BASIS 6-31g
MEM_STATIC 5000
MEM_TOTAL 20000
MECP_OPT true
MECP_METHODS mecp_direct
EE_SINGLETS [0,1]
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
CC_MAX_ITER 300
GEOM_OPT_MAX_CYCLES 100
SET_ITER 300
GEOM_OPT_COORDS 0
$end

  1. List item output
    Please cite Q-Chem as follows:
    “Software for the frontiers of quantum chemistry:
    An overview of developments in the Q-Chem 5 package”
    J. Chem. Phys. 155, 084801 (2021)
    https://doi.org/10.1063/5.0055522 (open access)

Q-Chem 6.0.0 for Intel X86 EM64T Linux

Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/

Q-Chem begins on Thu May 25 18:19:43 2023

Host:
0

 Scratch files written to /home/pradeep/software/qchem/scr/qchem26441//

Jul222 |scratch|qcdevops|jenkins|workspace|build_RNUM 7806
Processing $rem in /home/pradeep/software/qchem/config/preferences:
Processing $rem in /home/pradeep/.qchemrc:
Core orbitals will be frozen

!!!!
!!Warning*!!
!!Desired analytical derivatives not available!!
!!Finite difference job might take a long time!!
!!
!!
!!********************************************!!

2-order derivative to be evaluated numerically with 1-order analytical derivatives

Checking the input file for inconsistencies… …done.


User input:

$molecule
0 1
O 1.6711782353 0.4624361634 -0.0000000000
N -0.6749815586 -0.1200639725 0.0000000000
O 0.2871817001 -0.8298283662 -0.0000000000
N -1.5632997038 0.5374465509 -0.0000000000
$end

$rem
JOBTYPE opt
METHOD ccsd
BASIS 6-31g
MEM_STATIC 5000
MEM_TOTAL 20000
MECP_OPT true
MECP_METHODS mecp_direct
EE_SINGLETS [0,1]
XOPT_STATE_1 [1,2,0]
XOPT_STATE_2 [0,1,1]
GEOM_OPT_COORDS 0
CC_MAX_ITER 300
GEOM_OPT_MAX_CYCLES 100
SET_ITER 300
GEOM_OPT_COORDS 0
$end



         Standard Nuclear Orientation (Angstroms)
I     Atom           X                Y                Z

1      O       1.6563012751     0.5138189904    -0.0000000000
2      N      -0.6709833019    -0.1400301392     0.0000000000
3      O       0.3123982925    -0.8200921001     0.0000000000
4      N      -1.5789590611     0.4900565503    -0.0000000000

Molecular Point Group Cs NOp = 2
Largest Abelian Subgroup Cs NOp = 2
Nuclear Repulsion Energy = 100.43098681 hartrees
There are 15 alpha and 15 beta electrons
Requested basis set is 6-31G
There are 12 shells and 36 basis functions
WARNING: MEM_STATIC is adjusted to be 2000 MB!
Total memory of 20000 MB is distributed as follows:
MEM_STATIC is set to 2000 MB
QALLOC/CCMAN JOB total memory use is 18000 MB
Warning: actual memory use might exceed 20000 MB

Total QAlloc Memory Limit 20000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB


            STARTING GEOMETRY OPTIMIZER USING LIBOPT3
            by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky

          Initial Energy and Gradient Calculation

         Standard Nuclear Orientation (Angstroms)
I     Atom           X                Y                Z

1      O       1.6563012751     0.5138189904    -0.0000000000
2      N      -0.6709833019    -0.1400301392     0.0000000000
3      O       0.3123982925    -0.8200921001     0.0000000000
4      N      -1.5789590611     0.4900565503    -0.0000000000

Molecular Point Group Cs NOp = 2
Largest Abelian Subgroup Cs NOp = 2
Nuclear Repulsion Energy = 100.43098681 hartrees
There are 15 alpha and 15 beta electrons

                   Distance Matrix (Angstroms)
         O (  1)   N (  2)   O (  3)

N ( 2) 2.417390
O ( 3) 1.893514 1.195627
N ( 4) 3.235348 1.105183 2.300809

Requested basis set is 6-31G
There are 12 shells and 36 basis functions
A cutoff of 1.0D-14 yielded 74 shell pairs
There are 710 function pairs
Smallest overlap matrix eigenvalue = 1.98E-03

Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00

Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000082 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 30.000000 electrons


General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh

Hartree-Fock
using 24 threads for integral computing

OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh

A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08

Cycle Energy DIIS error

1    -258.7968171113      1.73e-01  
2    -257.8557410705      4.03e-02  
3    -258.0662270720      3.34e-02  
4    -258.2084253655      7.50e-03  
5    -258.2191476782      5.23e-03  
6    -258.2248328262      9.43e-04  
7    -258.2253705407      3.45e-04  
8    -258.2254461378      1.91e-04  
9    -258.2254752684      1.58e-04  

10 -258.2255080140 1.36e-04
11 -258.2255838406 8.17e-05
12 -258.2256220013 1.92e-05
13 -258.2256227393 3.94e-06
14 -258.2256227519 2.17e-06
15 -258.2256227577 8.97e-07
16 -258.2256227588 2.55e-07
17 -258.2256227589 5.33e-08
18 -258.2256227589 1.29e-08
19 -258.2256227589 2.35e-09 Convergence criterion met

SCF time: CPU 25.05s wall 1.00s
SCF energy in the final basis set = -258.2256227589
Total energy in the final basis set = -258.2256227589


CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.

Components:

  • libvmm-1.3-trunk
    by Evgeny Epifanovsky, Ilya Kaliman.
  • libtensor-2.5-trunk
    by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
    Ilya Kaliman.
  • libcc-2.5-trunk
    by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
    Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
    Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
    Anastasia Gunina, Alexander Kunitsa, Joonho Lee.

CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)


Allocating and initializing 18000MB of RAM…
Calculation will run on 24 cores.

Alpha MOs, Restricted
– Occupied –
-20.708 -20.654 -15.884 -15.780 -1.679 -1.512 -1.219 -0.852
1 A’ 2 A’ 3 A’ 4 A’ 5 A’ 6 A’ 7 A’ 8 A’
-0.812 -0.808 -0.730 -0.549 -0.532 -0.524 -0.503
1 A" 9 A’ 10 A’ 2 A" 11 A’ 12 A’ 3 A"
– Virtual –
0.059 0.108 0.138 0.317 0.568 0.782 0.786 0.854
13 A’ 4 A" 14 A’ 15 A’ 16 A’ 5 A" 17 A’ 18 A’
0.934 0.960 0.978 1.037 1.134 1.180 1.238 1.269
19 A’ 6 A" 20 A’ 21 A’ 7 A" 22 A’ 23 A’ 8 A"
1.369 1.407 1.611 1.663 2.225
24 A’ 25 A’ 26 A’ 27 A’ 28 A’

Beta MOs, Restricted
– Occupied –
-20.708 -20.654 -15.884 -15.780 -1.679 -1.512 -1.219 -0.852
1 A’ 2 A’ 3 A’ 4 A’ 5 A’ 6 A’ 7 A’ 8 A’
-0.812 -0.808 -0.730 -0.549 -0.532 -0.524 -0.503
1 A" 9 A’ 10 A’ 2 A" 11 A’ 12 A’ 3 A"
– Virtual –
0.059 0.108 0.138 0.317 0.568 0.782 0.786 0.854
13 A’ 4 A" 14 A’ 15 A’ 16 A’ 5 A" 17 A’ 18 A’
0.934 0.960 0.978 1.037 1.134 1.180 1.238 1.269
19 A’ 6 A" 20 A’ 21 A’ 7 A" 22 A’ 23 A’ 8 A"
1.369 1.407 1.611 1.663 2.225
24 A’ 25 A’ 26 A’ 27 A’ 28 A’

Occupation and symmetry of molecular orbitals

Point group: Cs (2 irreducible representations).

                       A'   A"    All 

All molecular orbitals:

  • Alpha 28 8 36
  • Beta 28 8 36

Alpha orbitals:

  • Frozen occupied 4 0 4
  • Active occupied 8 3 11
  • Active virtual 16 5 21
  • Frozen virtual 0 0 0

Beta orbitals:

  • Frozen occupied 4 0 4
  • Active occupied 8 3 11
  • Active virtual 16 5 21
  • Frozen virtual 0 0 0

Import integrals: CPU 0.00 s wall 0.00 s

Import integrals: CPU 6.21 s wall 0.27 s

MP2 amplitudes: CPU 0.03 s wall 0.02 s

Running a double precision version
CCSD T amplitudes will be solved using DIIS.

       Start     Size      MaxIter   EConv     TConv     
       3         7         300       1.00e-07  1.00e-05  

       Energy (a.u.)   Ediff      Tdiff       Comment

      -258.68881937                           
 1    -258.64911065   3.97e-02   6.17e-01     
 2    -258.68302349   3.39e-02   1.12e-01     
 3    -258.67526986   7.75e-03   5.40e-02     
 4    -258.68093823   5.67e-03   4.51e-02     Switched to DIIS steps.
 5    -258.68329610   2.36e-03   1.38e-02     
 6    -258.68398309   6.87e-04   5.23e-03     
 7    -258.68423916   2.56e-04   4.75e-03     
 8    -258.68443804   1.99e-04   2.98e-03     
 9    -258.68456183   1.24e-04   2.39e-03     
10    -258.68454916   1.27e-05   6.01e-04     
11    -258.68454976   5.99e-07   4.11e-04     
12    -258.68455228   2.52e-06   2.05e-04     
13    -258.68454803   4.26e-06   7.92e-05     
14    -258.68455651   8.49e-06   6.38e-05     
15    -258.68455427   2.24e-06   5.76e-05     
16    -258.68455566   1.39e-06   4.69e-05     
17    -258.68455530   3.64e-07   4.98e-05     
18    -258.68455343   1.86e-06   6.22e-05     
19    -258.68455436   9.26e-07   3.73e-05     
20    -258.68455451   1.54e-07   1.95e-05     
21    -258.68455464   1.26e-07   1.53e-05     
22    -258.68455517   5.31e-07   9.60e-06     
23    -258.68455472   4.49e-07   4.85e-06     
24    -258.68455466   5.89e-08   4.13e-06     

      -258.68455466                           CCSD T converged.

End of double precision
SCF energy = -258.22562276
MP2 energy = -258.68881937
CCSD correlation energy = -0.45893190
CCSD total energy = -258.68455466

CCSD T1^2 = 0.0224 T2^2 = 0.2061 Leading amplitudes:

Amplitude Orbitals with energies
0.0415 11 (A’) A → 14 (A’) A
-0.5318 0.1384
0.0415 11 (A’) B → 14 (A’) B
-0.5318 0.1384
-0.0398 12 (A’) A → 13 (A’) A
-0.5236 0.0585
-0.0398 12 (A’) B → 13 (A’) B
-0.5236 0.0585

Amplitude Orbitals with energies
-0.0736 11 (A’) A 11 (A’) B → 13 (A’) A 13 (A’) B
-0.5318 -0.5318 0.0585 0.0585
0.0736 11 (A’) A 11 (A’) B → 13 (A’) B 13 (A’) A
-0.5318 -0.5318 0.0585 0.0585
0.0736 11 (A’) B 11 (A’) A → 13 (A’) A 13 (A’) B
-0.5318 -0.5318 0.0585 0.0585
-0.0736 11 (A’) B 11 (A’) A → 13 (A’) B 13 (A’) A
-0.5318 -0.5318 0.0585 0.0585

Computing CCSD intermediates for later calculations in double precision
Finished.

Running a double precision version
CCSD Lambda amplitudes will be solved using DIIS.
Start Size MaxIter EConv LConv
3 7 300 1.00e-07 1.00e-05

        Enorm      Ldiff       Comment

 1     6.62e-02   3.00e-02     
 2     3.11e-02   9.78e-03     
 3     1.73e-02   1.28e-03     
 4     5.47e-03   2.88e-03     Switched to DIIS steps.
 5     2.17e-03   1.53e-03     
 6     1.32e-03   8.19e-04     
 7     9.20e-04   6.27e-04     
 8     6.11e-04   5.95e-04     
 9     2.92e-04   5.87e-04     
10     1.55e-04   2.44e-04     
11     8.75e-05   9.03e-05     
12     4.09e-05   3.95e-05     
13     2.38e-05   1.38e-05     
14     1.50e-05   4.03e-06     
15     1.07e-05   2.47e-06     
16     8.48e-06   4.16e-08     
17     7.10e-06   2.78e-07     
18     5.95e-06   8.23e-07     
19     4.47e-06   1.30e-06     
20     2.93e-06   1.92e-06     
21     1.95e-06   1.18e-06     
22     1.39e-06   7.61e-07     
23     9.71e-07   3.38e-07     
24     6.70e-07   2.21e-07     
25     5.13e-07   3.78e-08     
26     3.48e-07   3.13e-08     
27     2.14e-07   4.72e-09     
28     1.35e-07   6.11e-09     
29     9.86e-08   2.60e-09     

                               CCSD Lambda converged.

Computing density matrices in double precision…
Orbital response amplitudes will be solved using DIIS.
Start Size MaxIter EConv LConv
3 7 300 1.00e-06 1.00e-06

        Enorm      Ldiff       Comment

 1     1.13e-01   5.35e-02     
 2     2.12e-01   4.54e-02     
 3     4.89e-01   2.27e-01     
 4     3.93e-02   3.19e-01     Switched to DIIS steps.
 5     3.74e-03   1.32e-02     
 6     1.12e-03   9.20e-04     
 7     3.91e-04   2.35e-04     
 8     2.35e-04   1.47e-05     
 9     1.64e-04   1.54e-05     
10     9.98e-05   3.53e-05     
11     4.42e-05   3.51e-05     
12     2.51e-05   1.45e-05     
13     8.64e-06   6.21e-07     
14     1.54e-06   1.16e-06     
15     5.05e-07   7.71e-08     

                               Orbital response converged.

Computing density matrices… Done.
CCSD calculation: CPU 21.57 s wall 7.04 s


contents of the context

/canmo/ao/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_o1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_o2 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/omap_v1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/hf/total_energy : -2.58e+02 (double)
/canmo/hf/unrestricted : 0 (bool)
/canmo/left_root_conv : 1 (bool)
/canmo/molecule/coords : ??? (arma::Mat)
/canmo/molecule/mass : ??? (arma::Col)
/canmo/mp2/d_ov : ??? (libtensor::expr::any_tensor<2ul, double>)
/canmo/mp2/energy : -4.63e-01 (double)
/canmo/mp2/t1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/canmo/mp2/t2 : ??? (libtensor::expr::any_tensor<4ul, double>)
/canmo/mp2/t_converged : 1 (bool)
/canmo/mp2/total_energy : -2.59e+02 (double)
/canmo/prop/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1o1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o2o2 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_o2v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/prop/dxx_v1v1 : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1 : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1_a : ??? (libtensor::expr::bispace<1ul>)
/canmo/spaces/v1_b : ??? (libtensor::expr::bispace<1ul>)
/canmo/symmetry/ab_o1 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ab_o2 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ab_v1 : ??? (std::vector<bool, std::allocator >)
/canmo/symmetry/ib_o1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/ib_o2 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/ib_v1 : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/canmo/symmetry/pg/name : Cs (std::string)
/canmo/units/avogadro_number : 6.02e+23 (double)
/canmo/units/bohr_radius_in_m : 5.29e-11 (double)
/canmo_unsrt/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo_unsrt/hf/nossa : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nossb : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nvssa : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/nvssb : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/canmo_unsrt/hf/oemap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/hf/unrestricted : 0 (bool)
/canmo_unsrt/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/canmo_unsrt/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/canmo_unsrt/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/canmo_unsrt/symmetry/pg/name : Cs (std::string)
/qcimport/1/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/qcimport/1/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/qcimport/1/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/1/hf/unrestricted : 0 (bool)
/qcimport/1/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/qcimport/1/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/1/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/qcimport/1/symmetry/pg/name : Cs (std::string)
/qcimport/2/hf/c_fb : ??? (libtensor::expr::btensor_i<2ul, double>)
/qcimport/2/hf/nossa : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nossb : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nvssa : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/nvssb : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/oe_f : ??? (libtensor::expr::btensor_i<1ul, double>)
/qcimport/2/hf/omap_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/hf/unrestricted : 0 (bool)
/qcimport/2/spaces/b : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/spaces/f : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/spaces/s : ??? (libtensor::expr::bispace<1ul>)
/qcimport/2/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/qcimport/2/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/qcimport/2/symmetry/pg/name : Cs (std::string)/ (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/c_v1b : ??? (libtensor::expr::btensor_i<2ul, double>)
/rawmo/hf/ej : 2.24e+02 (double)
/rawmo/hf/eka : -1.45e+01 (double)
/rawmo/hf/ekb : -1.45e+01 (double)
/rawmo/hf/energy : -2.58e+02 (double)
/rawmo/hf/f_o1o1 : ??? (libtensor::expr::any_tensor<2ul, double>)
/rawmo/symmetry/ab_v1 : ??? (std::vector<bool, std::allocator >)
/rawmo/symmetry/ib_o1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/ib_o2 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/ib_v1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/rawmo/symmetry/pg/name : Cs (std::string)

Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc600/qchem/ccman2/qchem/ccman2_main.C, line 26:

Key ‘r1_float’ is not known.

Please submit a crash report at Q-Chem Crash Reporter

It seems like perhaps you have pasted output from more than one calculation, because the warning about lack of analytic 2nd derivatives should not appear in this MECP job (and does not appear, in your 2nd output). I can reproduce the crash using the latest Q-Chem trunk; please contact Q-Chem user support.

I ran a corrected input and it crashed with another error. I submitted a ticket on our bug reporting site.

There are problems with the input.
(1) The user wants to perform MECP calculation between a triplet state and a singlet state, but the input starts with a singlet reference and has no EE_TRIPLETS requested. The user must request a triplet state starting with a singlet reference using EE_TRIPLETS or start with high-spin reference and request SF_STATES.
(2) Note that XOPT_STATE_1/2 keywords are specified by [SPIN, IRREP #, STATE #]. The reference CCSD state can be set as XOPT_STATE_1 by [0,0,-1]. If MECP calculation between a triplet EOM-EE state and a singlet EOM-EE state is desired, the state index for the EE_TRIPLET (or EE_SINGLET) state cannot be zero. Here, the user has incorrectly specified XOPT_STATE_1 to [1,2,0] with state index as 0. On the other hand, if the calculation starts with a high-spin reference state, the high-spin reference triplet state can be initialized using [0,0,-1].