[Debichem-devel] ACESIII-3.0.7 Availability
Michael Banck
mbanck at debian.org
Tue Jul 31 23:46:16 UTC 2012
Hi,
On Sun, Jul 29, 2012 at 11:35:45PM +0200, Michael Banck wrote:
> On Wed, Jul 18, 2012 at 12:52:37PM -0400, Ajith perera wrote:
> > Hi Michael: Where is blas and lapack coming from? Are they 32 bit integer
> > versions?
>
> Bingo, after I saw suspiciously many Blas/Lapack routines in the
> backtraces, I had another look at what it took us to get ACESII to
> compile and run. Turns out we skipped the blas/lapack "lb" directory
> (except for dsum.f, which appears to not be shipped by regular
> blas/lapack) and linked to the system-provided linear algebra routines
> instead.
>
> I never quite figured out the story with Blas/Lapack on Debian (there is
> either refblas/lapack, or ATLAS), but we had recurring issues with
> incompatible interfaces.
>
> So after I move away all files in the "dup" subdirectory except for
> dsum.F (see above), xscal.F, xdnrm2.f, xdscal.f and xdswap.f, ACESIII
> compiles and runs fine on 32bit and 64bit. It now builds correctly on
> all Debian architectures:
I now ran the full testsuite, and unfortunately I get a floating point
exception in tran_rhf_ao_sv1.sio:
| An instruction timer report will be printed
|
| Gather on company_rank succeeded.
| Static pre-defined array # 2 is first used on line
|328
|
|Program received signal SIGFPE: Floating-point exception - erroneous
|arithmetic operation.
|
|Backtrace for this error:
|#0 0x2AEA062F8667
|#1 0x2AEA062F8C34
|#2 0x2AEA06F104EF
|#3 0x447C1C in vtdemo_init_ at vtdemo_init.F:814
|#4 0x4431FB in master.0.sip_fmain_init at sip_fmain.F:322
|#5 0x423EA2 in worker_init_ at worker_init.F:129
|#6 0x41AC18 in aces3 at beta.F:910
|Floating point exception
This is test case 1.1.3.1, but all CCSD test cases fail.
I have attached a full backtrace (as well as the full output, but on
x86, the above output and the backtrace are on x86-64) in case that
helps you or rings a bell.
I wonder whether it is possible to debug the addresses in the first
three frames above, which I assume might be from inside ths sio file?
The SIGFPE happens on both x86 and x86-64, version 3.0.6 and 3.0.7 and
with or without our modification to the blas/lapack routines in dup.
Note however that the above output and the attached backtrace are from
3.0.6.
Do you have any advice on how to handle this?
Many thanks,
Michael
-------------- next part --------------
#0 vtdemo_init (optable=..., noptable=245, array_table=..., narray_table=<error reading variable: Cannot access memory at address 0xc9>, index_table=..., nindex_table=32,
segment_table=..., nsegment_table=193, scalar_table=..., nscalar_table=13, block_map_table=..., nblock_map_table=27364, proctab=..., address_table=..., blocksize=1185921,
end_nfps=..., nshells=16, scf_energy=438.55129855222071, totenerg=0, damp_init=0.19999998807907104, cc_conv=9.9999999999999995e-08, scf_conv=9.9999999999999995e-07,
stabvalue=0, excite=0, eom_tol=0, eom_roots=0, io_company_id=2, niocompany=0, need_predef=..., npre_defined=19, dryrun=.TRUE.) at vtdemo_init.F:814
aces64 = .FALSE.
intsize = 4
mpi_int_ratio = 1
aces_ints_per_double = 2
bytes_per_double = 8
mpi_argv_null = ('\000')
mpi_argvs_null = 0
mpi_bottom = 0
mpi_errcodes_ignore = (0)
mpi_in_place = 0
mpi_status_ignore = (0, 0, 0, 0, 0)
mpi_statuses_ignore = 0
timers = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tmark = (-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, ...)
itmark = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tdesc = (' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ...)
timer_type = (2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, ...)
do_timer = .TRUE.
iwhere = 0
nwhere = 0
where_table = (( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...) ...)
bseg = 1
bseg_arr = (1, 1, 1, 1, 0, 0)
company_comm = 3
doit = <optimized out>
eseg = 7
eseg_arr = (12, 12, 12, 2, 0, 0)
i = 23
i_used_it = <optimized out>
ieom_roots = <optimized out>
ieom_tol = <optimized out>
ierr = 0
iexcite = <optimized out>
ind_arr = (5, 6, 7, 9, 0, 0)
ind_pardo = (10238004, 0, -11116, 32767, -11108, 32767)
index = 2
iop = <optimized out>
ioproc = ()
iproc = 0
iproc_company_rank = <error reading variable iproc_company_rank (Division by zero)>
iscalar = <optimized out>
iscfeneg = <optimized out>
iseg = (1, 1, 1, 1, 10238112, 0)
istabvalue = <optimized out>
itotenerg = <optimized out>
ixc = -151069555
ixfock_a = 140737488344224
ixfock_b = 140737488344260
ixfockrohf_a = 600851344
ixfockrohf_b = 140733193388039
ixoed_kin = 200
ixoed_nai = 140736276259536
ixoed_ovl = 10238024
j = <optimized out>
k = <optimized out>
key = <optimized out>
key1 = -11116
key2 = 32767
max_batch = <optimized out>
me = 0
my_company_rank = 0
n = 40000
nblks = 3456
nbytes_static = 320000
ncworkers = 1
next = 1
next_server = 1
next_worker = 0
nind = 4
nprocs = 1
nprocs_job = <optimized out>
nproctab = 10238112
op = (-11, 3, 2, 1, 2, 7, 2, 200, 7, -17, 7, 33, 0, 8, 875648, 0, 607559716, 0, 6839937, 0, -10956, 1, -1209443408)
opcode = <optimized out>
opdesc = 'user_sub '
result = <optimized out>
setline = ()
size = 8
stat_key = <optimized out>
timerdesc = '\360\342\300\267\377\177\000\000\320\342\300\267\377\177\000\000\000\000\000\000\001\000\000\000\003\000\000\000\001\000\000\000\003\000\000\000\001\000\000\000'
type = 201
val1 = 169
val2 = 200
xxx = (5.058259892223349e-317, 5.0582618684859324e-317)
#1 0x0000000000442bbc in master.0.sip_fmain_init (__entry=<optimized out>, ncompany_workers_min=1, ierr_return=0) at sip_fmain.F:322
x = (0, 0)
addr_blk_header = 140737172083152
addr_free_stack = 140737172446592
addr_blk_addr = 140737172479632
addr_blk_in_use = 140737172463112
first_blk_addr = 140736283059552
last_blk_addr = 140737147307472
stack_base_addr = (140736283059552, 140736317418240, 140736366687744, 140736440848272, 140736531175056, 140736659137680, 140736824736144, 0, 0, 0)
blkmgr_blocks = 4130
nblk_in_use = 0
blkmgr_init_flag = .TRUE.
blkmgr_comm = 3
blkmgr_comm_rank = 0
blkmgr_next_block = 0
free_stack_ptr = (3933, 3965, 3999, 4031, 4063, 4095, 4130, 0, 0, 0)
nblkmgr_stacks = 7
stack_start = (1, 3934, 3966, 4000, 4032, 4064, 4096, 0, 0, 0)
stack_size = (3933, 32, 34, 32, 32, 32, 35, 0, 0, 0)
stack_blocksize = (1092, 192459, 272649, 352839, 499854, 646869, 1185924, 0, 0, 0)
stack_datasize = (1089, 192456, 272646, 352836, 499851, 646866, 1185921, 0, 0, 0)
comm_list_head = 0
comm_list_tail = 0
persistent_list_head = 0
persistent_list_tail = 0
dbg = .FALSE.
modrop_a = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
modrop_b = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ndropmo_a = 0
ndropmo_b = 0
moamap = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
mobmap = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
enalpha_virtual = 0
enbeta_virtual = 0
enalpha_occupied = 0
enbeta_occupied = 0
gradient_data = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
compute_1e_integrals = .TRUE.
ix_hess = 17591933018455
ix_nnhess = 17591933018599
write_hess = .FALSE.
memptr = 0
i0wrk = 0
iscfa = 17591933019551
iscfb = 17591933059751
iepsa = 17591933059551
iepsb = 17591933099751
ifocka = 0
ifockb = 0
ifockrohfa = 0
ifockrohfb = 0
iccbeg = 35183866214345
iccend = 35183866214411
ipkgscr = 35183866857739
dpkgscr = 17591933107239
icoord = 17591933018743
master_icoord = 17591933018743
ialpha = 17591933018791
ipcoeff = 17591933018915
ithread = 17591933949953
ierdind = 35183866214145
icc_beg = 0
icc_end = 0
iscale_fac = 17591933106873
i1e_sint = 0
i1e_hint = 0
scf_energy = 438.55129855222071
totenerg = 0
damp_init = 0.19999998807907104
cc_conv = 9.9999999999999995e-08
excite = 0
eom_tol = 0
eom_roots = 0
scf_conv = 9.9999999999999995e-07
itrips = 1
itripe = 36
charge = (18, 18, 18, 18, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
acenter = (( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...) ...)
ihess1 = 1
ihess2 = 4
jhess1 = 1
jhess2 = 4
subb = -1
sube = -1
ivangmom = (2, 1, 2, 1, 2, 1, 1, 2, 0, 3, 0, 3, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nfps = (15, 15, 15, 15, 15, 15, 15, 15, 6, 14, 6, 14, 6, 14, 14, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ivshloff = (0, 15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nshells = 16
ncontaos = 200
ncenters = 4
nspc = (4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nsh_vmol = 0
end_shell_vmol = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixshells = (7, 6, 11, 14, 15, 2, 10, 3, 5, 12, 13, 16, 9, 4, 8, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
atom = (2, 2, 3, 4, 4, 1, 3, 1, 2, 3, 4, 4, 3, 1, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixalpha = (58, 48, 89, 110, 120, 17, 79, 27, 32, 92, 94, 123, 63, 30, 61, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixpcoef = (306, 256, 465, 574, 624, 97, 415, 147, 160, 474, 478, 633, 319, 156, 315, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
indx_cc = (1, 4, 9, 12, 17, 20, 25, 30, 33, 39, 41, 47, 49, 55, 57, 59, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
end_nfps = (15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 200, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ncfps = (3, 5, 3, 5, 3, 5, 5, 3, 6, 2, 6, 2, 6, 2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
npfps = (3, 10, 3, 10, 3, 10, 10, 3, 16, 2, 16, 2, 16, 2, 2, 16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ispherical = 1
maxbuf = 0
max_mgrbuf = 0
i0mgr = 0
worker_total = 0
mgr_total = 0
mgr_records = 0
local_disk = '\000' <repeats 20 times>
local_path = '.', ' ' <repeats 99 times>
lfile = 0
fname = '\000' <repeats 120 times>
molfile = 'MOL', ' ' <repeats 117 times>
sial_filename = '\000' <repeats 120 times>
outfile_name = '\000' <repeats 120 times>
aat_database = ' ' <repeats 120 times>
maxa = 0
maxb = 0
cmax = 0
dmax = 0
imax = 0
jmax = 0
ni = 0
nj = 0
na = 0
nb = 0
nc = 0
nd = 0
jobarc64 = 0
nscfa = 40000
nscfb = 40000
nepsa = 200
nepsb = 200
nint_blk = 0
fdscr = 0
blksize = 0
nblks_disk = 0
win1 = 0
win2 = 0
iworker_type = 3
cworker_type = 6
iv = 0
win3 = 0
managers_are_workers = .TRUE.
master_is_worker = .TRUE.
noccupied = 36
nalpha_occupied = 36
nbeta_occupied = 36
nvirtual = 0
nalpha_virtual = 164
nbeta_virtual = 164
sip_blocksize = 0
sip_mx_ao_segsize = 25
sip_mx_occ_segsize = 18
sip_mx_virt_segsize = 33
intpkg = 2
iuhf = 0
nalloc_pkg = 808
scf_request = 0
algorithm_flag = 3
itfct = 300
nbasis = 200
naobasis = 236
basis_request = 0
intmax = 3448
zmax = 321631
workers_per_manager = 0
maxmem = 900
stack_algorithm_type = 1
cc_iter = 50
cc_hist = 5
cc_beg = 2
scf_iter = 150
scf_hist = 6
scf_beg = 8
io_company_id = 2
stacksize = 0
sip_sub_segsize = 5
sip_sub_occ_segsize = 5
sip_sub_virt_segsize = 5
sip_sub_ao_segsize = 5
nworkthread = 20
jobarc_exists = .TRUE.
geom_opt = .TRUE.
vib_freq_calc = .FALSE.
fast_erd_memcalc = .FALSE.
vib_exact = .FALSE.
if_scf = .FALSE.
calc_2der_integrals = .FALSE.
reg = 0
stabvalue = 0
init_scf = .FALSE.
last = 0
aces64 = .FALSE.
intsize = 4
mpi_int_ratio = 1
aces_ints_per_double = 2
bytes_per_double = 8
mpi_argv_null = ('\000')
mpi_argvs_null = 0
mpi_bottom = 0
mpi_errcodes_ignore = (0)
mpi_in_place = 0
mpi_status_ignore = (0, 0, 0, 0, 0)
mpi_statuses_ignore = 0
nngrad = (( 0, 27.409456159513795, 27.409456159513795) ( 0, 27.409456159513795, -27.409456159513795) ( 0, -27.409456159513795, 27.409456159513795) ( 0, -27.409456159513795, -27.409456159513795) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, ...) ...)
me = 0
nprocs = 1
my_company_rank = 0
my_company_size = 0
restart_file = 94
mpi_io_support = .TRUE.
bmap_table_base = 140736278911920
segment_table_base = 140736278905704
proctab_base = 10238240
address_table_base = 140736278910336
t1_handle_base = 0
scfa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
scfb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
focka_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
fockb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
no_servers = .FALSE.
ignore_dropmo = .FALSE.
use_2der_integrals = .FALSE.
vvvi_stack = .FALSE.
optable_base = 140736276285904
index_table_base = 140736276259536
eindex_table_base = 140736278904680
array_table_base = 140736276260560
scalar_table_base = 140736276284320
noptable_sip = 245
nindex_table_sip = 32
narray_table_sip = 198
nscalar_table_sip = 13
nsegment_table_sip = 193
mx_noptable = 245
mx_nindex_table = 32
mx_narray_table = 198
mx_scalar_table = 198
symbolic_constant_table = (12, 2, 5, 1, 2, 3, 7, 2, 2, 5, 5, 1, 1, 2, 2, 3, 3, 7, 7, 36, 0, 1, 36, 37, 200, 36, 36, 164, 164, 1, 1, 36, 36, 37, 37, 200, 200, 50, 5, 2, 150, 6, 8, 4, 1, 36, 1, 4, 1, 4, -1, -1, 5, 5, 5, 5)
timers = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tmark = (-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, ...)
itmark = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tdesc = (' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ...)
timer_type = (2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, ...)
do_timer = .TRUE.
tracelevel = 0
current_op = 7937
current_line = 8048
trace = .FALSE.
call_marker = 0
dryrun = .TRUE.
simulator = .FALSE.
pardo_timer = 0
pardo_block_wait_timer = 0
addr = 140737172479632
addr_comm_buffer = 140736283059552
address_table = (0, 0)
array_labels = '\000\000\000\000\000\000\000\000\000\000'
array_table = (0)
atom_based = .FALSE.
blkmgr_scr = (0)
block_map_table = (0)
blocksize = 1185921
comm_timer = 0
company_comm = 3
debug = .FALSE.
exp_index_table = (0)
i = 257
i8size = 855
i8temp = 921600
iaddr_table = 17592033584021
iarray = 35184066505649
iblk_addr = 35184290560081
iblk_header = 35184290460961
iblk_in_use = 35184290555951
iblkmgr = 17592034102547
iblkmgr_data = 17592034102547
iblkmgr_scr = (0)
ibmap_table = 35184067168219
ierr = 0
iexp_index_table = 35184067166660
ifree_stack = 35184290551821
igrad = 0
iindex = 35184066505397
index_table = (0)
iopt = 35184066511992
iscalar = 17592033255793
iscfeneg = 0
isegbase = 140736278905704
isegtable = 35184067166889
istabvalue = 0
istat = 0
itotenerg = 0
ixca = 0
ixcb = 0
ixfa = 0
ixfb = 0
ixx = 1
j = 0
malloced_previously = 896905104
mpierr = 0
mx_ao_seg_size = 25
mx_occ_seg_size = 18
mx_virt_seg_size = 33
mygrad = ()
naocc_orbitals = 36
narray_table = 198
nblk_overhead = 26
nblkmgr = 111127950
nblkmgr_ints = 0
nblock_map_table = 27364
nblocks_total = 4130
nbocc_orbitals = 36
ncompany_workers = 1
need_predef = (.FALSE., .TRUE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE., .FALSE.)
nindex_table = 32
niocompany = 0
nocc_orbitals = 36
noptable = 245
nscalar_table = 13
nsegment_table = 193
nstacks = 7
nvirt_orbitals = 0
nw = 218912
nw_total = 109212784
nwork = 0
nwork2 = 0
nxthess = 0
optable = (0)
proctab = (1628, 7649, 1304, 7649, 245, 7649, 1071, 7649, 1091, 7649, 1140, 7649, 1165, 7649, 1280, 7649, 76, 7649, 1022, 7649, 1291, 7649, 1360, 7649, 1749, 7649, 1905, 7649, 2148, 7649, 2485, 7649, 2927, 7649, 3240, 7649, 19, 7649, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0)
scalar_table = (0)
segment_table = (0)
size = 8
stack_blocks = (3933, 32, 34, 32, 32, 32, 35, 0, 0, 0)
stack_blocksizes = (1089, 192456, 272646, 352836, 499851, 646866, 1185921, 0, 0, 0)
timerdesc = '\000' <repeats 40 times>
validate = .FALSE.
#2 0x0000000000443fba in sip_fmain_init (ierr_return=<optimized out>, ncompany_workers_min=<optimized out>) at sip_fmain.F:15
No locals.
#3 0x0000000000423863 in worker_init (istat=0, nworkers_needed=1) at worker_init.F:129
dbg = .FALSE.
gradient_data = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
compute_1e_integrals = .TRUE.
memptr = 0
i0wrk = 0
iscfa = 17591933019551
iscfb = 17591933059751
iepsa = 17591933059551
iepsb = 17591933099751
ifocka = 0
ifockb = 0
ifockrohfa = 0
ifockrohfb = 0
iccbeg = 35183866214345
iccend = 35183866214411
ipkgscr = 35183866857739
dpkgscr = 17591933107239
icoord = 17591933018743
master_icoord = 17591933018743
ialpha = 17591933018791
ipcoeff = 17591933018915
ithread = 17591933949953
ierdind = 35183866214145
icc_beg = 0
icc_end = 0
iscale_fac = 17591933106873
i1e_sint = 0
i1e_hint = 0
scf_energy = 438.55129855222071
totenerg = 0
damp_init = 0.19999998807907104
cc_conv = 9.9999999999999995e-08
excite = 0
eom_tol = 0
eom_roots = 0
scf_conv = 9.9999999999999995e-07
itrips = 1
itripe = 36
charge = (18, 18, 18, 18, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
acenter = (( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...) ...)
ihess1 = 1
ihess2 = 4
jhess1 = 1
jhess2 = 4
subb = -1
sube = -1
ivangmom = (2, 1, 2, 1, 2, 1, 1, 2, 0, 3, 0, 3, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nfps = (15, 15, 15, 15, 15, 15, 15, 15, 6, 14, 6, 14, 6, 14, 14, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ivshloff = (0, 15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nshells = 16
ncontaos = 200
ncenters = 4
nspc = (4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nsh_vmol = 0
end_shell_vmol = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixshells = (7, 6, 11, 14, 15, 2, 10, 3, 5, 12, 13, 16, 9, 4, 8, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
atom = (2, 2, 3, 4, 4, 1, 3, 1, 2, 3, 4, 4, 3, 1, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixalpha = (58, 48, 89, 110, 120, 17, 79, 27, 32, 92, 94, 123, 63, 30, 61, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixpcoef = (306, 256, 465, 574, 624, 97, 415, 147, 160, 474, 478, 633, 319, 156, 315, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
indx_cc = (1, 4, 9, 12, 17, 20, 25, 30, 33, 39, 41, 47, 49, 55, 57, 59, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
end_nfps = (15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 200, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ncfps = (3, 5, 3, 5, 3, 5, 5, 3, 6, 2, 6, 2, 6, 2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
npfps = (3, 10, 3, 10, 3, 10, 10, 3, 16, 2, 16, 2, 16, 2, 2, 16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ispherical = 1
maxbuf = 0
max_mgrbuf = 0
i0mgr = 0
worker_total = 0
mgr_total = 0
mgr_records = 0
local_disk = '\000' <repeats 20 times>
local_path = '.', ' ' <repeats 99 times>
lfile = 0
fname = '\000' <repeats 120 times>
molfile = 'MOL', ' ' <repeats 117 times>
sial_filename = '\000' <repeats 120 times>
outfile_name = '\000' <repeats 120 times>
aat_database = ' ' <repeats 120 times>
maxa = 0
maxb = 0
cmax = 0
dmax = 0
imax = 0
jmax = 0
ni = 0
nj = 0
na = 0
nb = 0
nc = 0
nd = 0
jobarc64 = 0
nscfa = 40000
nscfb = 40000
nepsa = 200
nepsb = 200
nint_blk = 0
fdscr = 0
blksize = 0
nblks_disk = 0
win1 = 0
win2 = 0
iworker_type = 3
cworker_type = 6
iv = 0
win3 = 0
managers_are_workers = .TRUE.
master_is_worker = .TRUE.
noccupied = 36
nalpha_occupied = 36
nbeta_occupied = 36
nvirtual = 0
nalpha_virtual = 164
nbeta_virtual = 164
sip_blocksize = 0
sip_mx_ao_segsize = 25
sip_mx_occ_segsize = 18
sip_mx_virt_segsize = 33
intpkg = 2
iuhf = 0
nalloc_pkg = 808
scf_request = 0
algorithm_flag = 3
itfct = 300
nbasis = 200
naobasis = 236
basis_request = 0
intmax = 3448
zmax = 321631
workers_per_manager = 0
maxmem = 900
stack_algorithm_type = 1
cc_iter = 50
cc_hist = 5
cc_beg = 2
scf_iter = 150
scf_hist = 6
scf_beg = 8
io_company_id = 2
stacksize = 0
sip_sub_segsize = 5
sip_sub_occ_segsize = 5
sip_sub_virt_segsize = 5
sip_sub_ao_segsize = 5
nworkthread = 20
jobarc_exists = .TRUE.
geom_opt = .TRUE.
vib_freq_calc = .FALSE.
fast_erd_memcalc = .FALSE.
vib_exact = .FALSE.
if_scf = .FALSE.
calc_2der_integrals = .FALSE.
reg = 0
stabvalue = 0
init_scf = .FALSE.
last = 0
aces64 = .FALSE.
intsize = 4
mpi_int_ratio = 1
aces_ints_per_double = 2
bytes_per_double = 8
mpi_argv_null = ('\000')
mpi_argvs_null = 0
mpi_bottom = 0
mpi_errcodes_ignore = (0)
mpi_in_place = 0
mpi_status_ignore = (0, 0, 0, 0, 0)
mpi_statuses_ignore = 0
nngrad = (( 0, 27.409456159513795, 27.409456159513795) ( 0, 27.409456159513795, -27.409456159513795) ( 0, -27.409456159513795, 27.409456159513795) ( 0, -27.409456159513795, -27.409456159513795) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, ...) ...)
me = 0
nprocs = 1
my_company_rank = 0
my_company_size = 0
restart_file = 94
mpi_io_support = .TRUE.
bmap_table_base = 140736278911920
segment_table_base = 140736278905704
proctab_base = 10238240
address_table_base = 140736278910336
t1_handle_base = 0
scfa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
scfb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
focka_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
fockb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
optable_base = 140736276285904
index_table_base = 140736276259536
eindex_table_base = 140736278904680
array_table_base = 140736276260560
scalar_table_base = 140736276284320
noptable_sip = 245
nindex_table_sip = 32
narray_table_sip = 198
nscalar_table_sip = 13
nsegment_table_sip = 193
mx_noptable = 245
mx_nindex_table = 32
mx_narray_table = 198
mx_scalar_table = 198
timers = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tmark = (-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, ...)
itmark = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tdesc = (' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ...)
timer_type = (2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, ...)
do_timer = .TRUE.
tracelevel = 0
current_op = 7937
current_line = 8048
trace = .FALSE.
call_marker = 0
dryrun = .TRUE.
simulator = .FALSE.
pardo_timer = 0
pardo_block_wait_timer = 0
i = <optimized out>
i8temp = <optimized out>
ierr = <optimized out>
indmem = <optimized out>
malloced_previously = <optimized out>
my_company = 1
n = <optimized out>
niocompany = <optimized out>
nserver_bufs = 20
nwmem = <optimized out>
server_blksize = <optimized out>
size = <optimized out>
x = (6.9533558073933096e-310)
#4 0x000000000041a5d9 in aces3 () at beta.F:910
dbuf = (0)
addr_blk_header = 140737172083152
addr_free_stack = 140737172446592
addr_blk_addr = 140737172479632
addr_blk_in_use = 140737172463112
first_blk_addr = 140736283059552
last_blk_addr = 140737147307472
stack_base_addr = (140736283059552, 140736317418240, 140736366687744, 140736440848272, 140736531175056, 140736659137680, 140736824736144, 0, 0, 0)
blkmgr_blocks = 4130
nblk_in_use = 0
blkmgr_init_flag = .TRUE.
blkmgr_comm = 3
blkmgr_comm_rank = 0
blkmgr_next_block = 0
free_stack_ptr = (3933, 3965, 3999, 4031, 4063, 4095, 4130, 0, 0, 0)
nblkmgr_stacks = 7
stack_start = (1, 3934, 3966, 4000, 4032, 4064, 4096, 0, 0, 0)
stack_size = (3933, 32, 34, 32, 32, 32, 35, 0, 0, 0)
stack_blocksize = (1092, 192459, 272649, 352839, 499854, 646869, 1185924, 0, 0, 0)
stack_datasize = (1089, 192456, 272646, 352836, 499851, 646866, 1185921, 0, 0, 0)
comm_list_head = 0
comm_list_tail = 0
persistent_list_head = 0
persistent_list_tail = 0
active_allocate_table = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
active_allocate_op = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
active_create_table = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
active_create_op = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nactive_allocate_table = 0
nactive_create_table = 0
master_ckpt_unit = 93
ckpt_arrays = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nckpt_arrays = 0
nfree_space = 0
nfree_space_candidates = 0
restart_job = .FALSE.
restart_status = .FALSE.
ckpt_diskaddr = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
disk_sizes = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
free_space = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
free_space_sizes = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
free_space_candidates = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
candidate_sizes = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
dbg = .FALSE.
gradient_data = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
compute_1e_integrals = .TRUE.
ix_hess = 17591933018455
ix_nnhess = 17591933018599
write_hess = .FALSE.
memptr = 0
i0wrk = 0
iscfa = 17591933019551
iscfb = 17591933059751
iepsa = 17591933059551
iepsb = 17591933099751
ifocka = 0
ifockb = 0
ifockrohfa = 0
ifockrohfb = 0
iccbeg = 35183866214345
iccend = 35183866214411
ipkgscr = 35183866857739
dpkgscr = 17591933107239
icoord = 17591933018743
master_icoord = 17591933018743
ialpha = 17591933018791
ipcoeff = 17591933018915
ithread = 17591933949953
ierdind = 35183866214145
icc_beg = 0
icc_end = 0
iscale_fac = 17591933106873
i1e_sint = 0
i1e_hint = 0
scf_energy = 438.55129855222071
totenerg = 0
damp_init = 0.19999998807907104
cc_conv = 9.9999999999999995e-08
excite = 0
eom_tol = 0
eom_roots = 0
scf_conv = 9.9999999999999995e-07
itrips = 1
itripe = 36
charge = (18, 18, 18, 18, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
acenter = (( 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...) ...)
ihess1 = 1
ihess2 = 4
jhess1 = 1
jhess2 = 4
subb = -1
sube = -1
ivangmom = (2, 1, 2, 1, 2, 1, 1, 2, 0, 3, 0, 3, 0, 3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nfps = (15, 15, 15, 15, 15, 15, 15, 15, 6, 14, 6, 14, 6, 14, 14, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ivshloff = (0, 15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nshells = 16
ncontaos = 200
ncenters = 4
nspc = (4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
nsh_vmol = 0
end_shell_vmol = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixshells = (7, 6, 11, 14, 15, 2, 10, 3, 5, 12, 13, 16, 9, 4, 8, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
atom = (2, 2, 3, 4, 4, 1, 3, 1, 2, 3, 4, 4, 3, 1, 2, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixalpha = (58, 48, 89, 110, 120, 17, 79, 27, 32, 92, 94, 123, 63, 30, 61, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ixpcoef = (306, 256, 465, 574, 624, 97, 415, 147, 160, 474, 478, 633, 319, 156, 315, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
indx_cc = (1, 4, 9, 12, 17, 20, 25, 30, 33, 39, 41, 47, 49, 55, 57, 59, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
end_nfps = (15, 30, 45, 60, 75, 90, 105, 120, 126, 140, 146, 160, 166, 180, 194, 200, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ncfps = (3, 5, 3, 5, 3, 5, 5, 3, 6, 2, 6, 2, 6, 2, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
npfps = (3, 10, 3, 10, 3, 10, 10, 3, 16, 2, 16, 2, 16, 2, 2, 16, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
ispherical = 1
maxbuf = 0
max_mgrbuf = 0
i0mgr = 0
worker_total = 0
mgr_total = 0
mgr_records = 0
local_disk = '\000' <repeats 20 times>
local_path = '.', ' ' <repeats 99 times>
lfile = 0
fname = '\000' <repeats 120 times>
molfile = 'MOL', ' ' <repeats 117 times>
sial_filename = '\000' <repeats 120 times>
outfile_name = '\000' <repeats 120 times>
aat_database = ' ' <repeats 120 times>
maxa = 0
maxb = 0
cmax = 0
dmax = 0
imax = 0
jmax = 0
ni = 0
nj = 0
na = 0
nb = 0
nc = 0
nd = 0
jobarc64 = 0
nscfa = 40000
nscfb = 40000
nepsa = 200
nepsb = 200
nint_blk = 0
fdscr = 0
blksize = 0
nblks_disk = 0
win1 = 0
win2 = 0
iworker_type = 3
cworker_type = 6
iv = 0
win3 = 0
managers_are_workers = .TRUE.
master_is_worker = .TRUE.
noccupied = 36
nalpha_occupied = 36
nbeta_occupied = 36
nvirtual = 0
nalpha_virtual = 164
nbeta_virtual = 164
sip_blocksize = 0
sip_mx_ao_segsize = 25
sip_mx_occ_segsize = 18
sip_mx_virt_segsize = 33
intpkg = 2
iuhf = 0
nalloc_pkg = 808
scf_request = 0
algorithm_flag = 3
itfct = 300
nbasis = 200
naobasis = 236
basis_request = 0
intmax = 3448
zmax = 321631
workers_per_manager = 0
maxmem = 900
stack_algorithm_type = 1
cc_iter = 50
cc_hist = 5
cc_beg = 2
scf_iter = 150
scf_hist = 6
scf_beg = 8
io_company_id = 2
stacksize = 0
sip_sub_segsize = 5
sip_sub_occ_segsize = 5
sip_sub_virt_segsize = 5
sip_sub_ao_segsize = 5
nworkthread = 20
jobarc_exists = .TRUE.
geom_opt = .TRUE.
vib_freq_calc = .FALSE.
fast_erd_memcalc = .FALSE.
vib_exact = .FALSE.
if_scf = .FALSE.
calc_2der_integrals = .FALSE.
reg = 0
stabvalue = 0
init_scf = .FALSE.
last = 0
aces64 = .FALSE.
intsize = 4
mpi_int_ratio = 1
aces_ints_per_double = 2
bytes_per_double = 8
mpi_argv_null = ('\000')
mpi_argvs_null = 0
mpi_bottom = 0
mpi_errcodes_ignore = (0)
mpi_in_place = 0
mpi_status_ignore = (0, 0, 0, 0, 0)
mpi_statuses_ignore = 0
nngrad = (( 0, 27.409456159513795, 27.409456159513795) ( 0, 27.409456159513795, -27.409456159513795) ( 0, -27.409456159513795, 27.409456159513795) ( 0, -27.409456159513795, -27.409456159513795) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, 0) ( 0, 0, ...) ...)
me = 0
nprocs = 1
my_company_rank = 0
my_company_size = 0
restart_file = 94
mpi_io_support = .TRUE.
scfa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
scfb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsa_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
epsb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
focka_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
fockb_req = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
server_logunit = 0
server_monitor_on = .FALSE.
no_servers = .FALSE.
ignore_dropmo = .FALSE.
use_2der_integrals = .FALSE.
vvvi_stack = .FALSE.
timers = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tmark = (-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, ...)
itmark = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...)
tdesc = (' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ' ' <repeats 40 times>, ...)
timer_type = (2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, ...)
do_timer = .TRUE.
tracelevel = 0
current_op = 7937
current_line = 8048
trace = .FALSE.
call_marker = 0
dryrun = .TRUE.
simulator = .FALSE.
pardo_timer = 0
pardo_block_wait_timer = 0
auto_seg_algorithm = 'SEGMENT_OPTIMIZED', ' ' <repeats 63 times>
auto_seg_switch = 2
company = <optimized out>
company_comm = 3
company_defined = <optimized out>
company_string = '2 1 0 0', ' ' <repeats 57 times>, '\000', ' ' <repeats 11 times>
ctrip_str = ' ' <repeats 80 times>
debug_print = 'NO', ' ' <repeats 78 times>
do_restart = .FALSE.
dryrun_abort = .FALSE.
dummy = 1386896
erd_fast_memcalc = 'NO', ' ' <repeats 78 times>
file_exist = .FALSE.
first = .FALSE.
i = 2
i1 = 0
i2 = 28
id = 2
ierr = 0
ihess_str = ' ' <repeats 80 times>
instab = .TRUE.
instance = 2
istat = 0
jhess_str = ' ' <repeats 80 times>
jodadone = 0
mem_wrkr = 900
mpierr = 0
mstr_is_wrkr = 1
my_company = <optimized out>
n = <optimized out>
n1 = <optimized out>
n2 = <optimized out>
next = 1
nworkers_min = 0
nworkers_needed = 1
nwrkr = 0
package = 'ERD', ' ' <repeats 77 times>
platoon_id = 1
rank = 0
really_ignore_dropmo = .FALSE.
restart_program = ' ' <repeats 80 times>
saveao = <optimized out>
saveocc = <optimized out>
savevirt = <optimized out>
scfskip = .FALSE.
sheap_flag = 0
sial_program = 'tran_rhf_ao_sv1.sio', ' ' <repeats 48 times>, '\000', ' ' <repeats 12 times>
sial_program_instance = 3
sub_str = ' ' <repeats 80 times>
t1 = 1343773800.8224909
t2 = <optimized out>
timer_param = 'YES', ' ' <repeats 70 times>, '\000 '
tracetype = ' ' <repeats 80 times>
#5 0x000000000041959d in main (argc=<optimized out>, argv=<optimized out>) at beta.F:1014
No locals.
#6 0x00007ffff4f49ead in __libc_start_main () from /lib/x86_64-linux-gnu/libc.so.6
No symbol table info available.
#7 0x00000000004195c9 in _start ()
No locals.
-------------- next part --------------
The ACES State Variables were initialized.
Updating (CALCLEVEL,ccsd): 'ccsd' converts to 'CCSD' -> 10
Updating (BASIS,AUG-CC-PVTZ): String copy succeeded.
Updating (SPHERICAL,on): 'on' converts to 'ON' -> 1
Updating (REFERENCE,RHF): 'RHF' converts to 'RHF' -> 0
Updating (UNITS,BOHR): 'BOHR' converts to 'BOHR' -> 1
Updating (COORDINATES,CARTESIAN): 'CARTESIAN' converts to 'CARTESIAN' -> 1
Updating (SCF_CONV,6): 7 -> 6
Updating (SYMMETRY,NONE): 'NONE' converts to 'NONE' -> 0
Updating (PROGRAM,aces2): 'aces2' converts to 'ACES2' -> 2
Updating (DERIV_LEV,zero): 'zero' converts to 'OFF' -> 0
Updating (CC_MAXCYC,50): 0 -> 50
Updating (CC_EXPORDER,5): 0 -> 5
Updating (TAMP_SUM,5): 0 -> 5
Updating (ORBITALS,standard): 'standard' converts to 'STANDARD' -> 0
Updating (ESTATE_TOL,5): -1 -> 5
Updating (RESTART,0): '0' converts to 'OFF' -> 0
Updating (HBARABCD,OFF): 'OFF' converts to 'OFF' -> 1
Updating (HBARABCI,OFF): 'OFF' converts to 'OFF' -> 1
Updating (ABCDFULL,OFF): 'OFF' converts to 'OFF' -> 2
Updating (CACHE_RECS,45): -1 -> 45
Updating (FILE_RECSIZ,16384): -1 -> 16384
ASV# ASV KEY DEFINITION = CURRENT [ DEFAULT] UNITS
------------------------------------------------------------
1: PRINT = 0 [ 0]
2: CALCLEVEL = 10 [ 0]
3: DERIV_LEV = 0 [ -1]
4: CC_CONV = 7 [ 7] (tol)
5: SCF_CONV = 6 [ 7] (tol)
6: XFORM_TOL = 11 [ 11] (tol)
7: CC_MAXCYC = 50 [ 0] cycles
8: LINDEP_TOL = 8 [ 8]
9: RDO = -1 [ -1]
10: SCF_EXTRAP = 1 [ 1]
11: REFERENCE = 0 [ 0]
12: CC_EXPORDER = 5 [ 0]
13: TAMP_SUM = 5 [ 0]
14: NTOP_TAMP = 15 [ 15]
15: DAMPSCF = 20 [ 20] x 0.01
16: SCF_MAXCYC = 150 [ 150] cycles
18: PROPS = 0 [ 0]
19: DENSITY = 0 [ 0]
20: SCF_EXPORDE = 6 [ 6]
21: CC_EXTRAPOL = 1 [ 1]
22: BRUECKNER = 0 [ 0]
23: XFIELD = 0 [ 0] x 10-6
24: YFIELD = 0 [ 0] x 10-6
25: ZFIELD = 0 [ 0] x 10-6
26: SAVE_INTS = 0 [ 0]
28: CHARGE = 0 [ 0]
29: MULTIPLICTY = 1 [ 1]
30: CPHF_CONVER = 12 [ 12] (tol)
31: CPHF_MAXCYC = 64 [ 64] cycles
35: INCORE = 0 [ 0]
36: MEMORY_SIZE = 15000000 [ 15000000] Words
37: FILE_RECSIZ = 16384 [ -1] Words
38: NONHF = 0 [ 0]
39: ORBITALS = 0 [ -1]
40: SCF_EXPSTAR = 8 [ 8]
41: LOCK_ORBOCC = 0 [ 0]
42: FILE_STRIPE = 0 [ 0]
43: DOHBAR = 0 [ 0]
44: CACHE_RECS = 45 [ -1]
45: GUESS = 0 [ 0]
46: JODA_PRINT = 0 [ 0]
47: OPT_METHOD = 0 [ 0]
48: CONVERGENCE = 4 [ 4] H/bohr
49: EIGENVECTOR = 1 [ 1]
50: NEGEVAL = 2 [ 2]
51: CURVILINEAR = 0 [ 0]
52: STP_SIZ_CTL = 0 [ 0]
53: MAX_STEP = 300 [ 300] millibohr
54: VIBRATION = 0 [ 0]
55: EVAL_HESS = -1 [ -1] # of cyc.
56: INTEGRALS = 1 [ 1]
57: FD_STEPSIZE = 0 [ 0] 10-4 bohr
58: POINTS = 0 [ 0]
59: CONTRACTION = 1 [ 1]
60: SYMMETRY = 0 [ 2]
62: SPHERICAL = 1 [ 1]
63: RESET_FLAGS = 0 [ 0]
64: PERT_ORB = 2 [ 2]
65: GENBAS_1 = 0 [ 0]
66: GENBAS_2 = 0 [ 0]
67: GENBAS_3 = 0 [ 0]
68: COORDINATES = 1 [ 3]
69: CHECK_SYM = 1 [ 1]
70: SCF_PRINT = 0 [ 0]
71: ECP = 0 [ 0]
72: RESTART = 0 [ 1]
73: TRANS_INV = 0 [ 0]
74: HFSTABILITY = 0 [ 0]
75: ROT_EVEC = 0 [ 0]
76: BRUCK_CONV = 4 [ 4] (tol)
78: UNITS = 1 [ 0]
79: FD_USEGROUP = 0 [ 0]
80: FD_PROJECT = 0 [ 0]
83: VTRAN = 0 [ 0]
84: HF2_FILE = 1 [ 1]
85: SUBGROUP = 0 [ 0]
86: SUBGRPAXIS = 0 [ 0]
87: EXCITE = 0 [ 0]
88: ZETA_CONV = 12 [ 12] (tol)
90: TREAT_PERT = 0 [ 0]
91: ESTATE_PROP = 0 [ 0]
92: OPT_MAXCYC = 50 [ 50]
93: ABCDTYPE = 0 [ 0]
95: AO_LADDERS = 1 [ 1]
96: FOCK = 1 [ 1]
97: ESTATE_MAXC = 20 [ 20]
98: ESTATE_TOL = 5 [ -1] (tol)
99: TURBOMOLE = 0 [ 0]
100: GAMMA_ABCD = 0 [ 0]
101: ZETA_TYPE = 1 [ 1]
102: ZETA_MAXCYC = 50 [ 50]
103: RESRAMAN = 0 [ 0]
104: PSI = 0 [ 0]
105: GEOM_OPT = 0 [ 0]
106: EXTERNAL = 0 [ 0]
107: HESS_UPDATE = 0 [ 0]
108: INIT_HESSIAN = 0 [ 0]
109: EXTRAPOLATE = 0 [ 0]
201: EA_CALC = 0 [ 0]
203: TDHF = 0 [ 0]
204: FUNCTIONAL = 4 [ 4]
205: EOM_MAXCYC = 50 [ 50] cycles
206: EOMPROP = 0 [ 0]
207: ABCDFULL = 2 [ 0]
208: INTGRL_TOL = 14 [ 14] (tol)
209: DAMP_TYP = 0 [ 0]
210: DAMP_TOL = 10 [ 10] x 0.01
211: LSHF_A1 = 0 [ 0] x 0.01
212: LSHF_B1 = 0 [ 0] x 0.01
213: POLYRATE = 0 [ 0]
214: IP_CALC = 0 [ 0]
216: IP_SEARCH = 0 [ 0]
217: EOMREF = 0 [ 0]
218: SOLVENT = 0 [ 0]
219: EE_SEARCH = 0 [ 0]
220: EOM_PRJCT = 0 [ 0]
221: NEWVRT = 0 [ 0]
222: HBARABCD = 1 [ 0]
223: HBARABCI = 1 [ 0]
224: NT3EOMEE = 0 [ 0]
225: NOREORI = 2 [ 2]
227: KS_POT = 0 [ 0]
228: DIP_CALC = 0 [ 0]
230: DEA_CALC = 0 [ 0]
232: PROGRAM = 2 [ 0]
233: CCR12 = 0 [ 0]
234: EOMXFIELD = 0 [ 0] x 10-6
235: EOMYFIELD = 0 [ 0] x 10-6
236: EOMZFIELD = 0 [ 0] x 10-6
237: INSERTF = 0 [ 0]
238: GRAD_CALC = 0 [ 0]
239: IMEM_SIZE = 3000000 [ 3000000] Words
240: MAKERHF = 0 [ 0]
241: GLOBAL_MEM = 0 [ 0] Words
242: PRP_INTS = 0 [ 0]
243: FNO_KEEP = 0 [ 0] percent
244: FNO_POST = 0 [ 0]
245: FNO_ACTIVE = 0 [ 0] percent
246: NATURAL = 0 [ 0]
248: UNO_REF = 0 [ 0]
249: UNO_CHARGE = 0 [ 0]
250: UNO_MULT = 1 [ 1]
251: RAMAN = 0 [ 0]
252: KUCHARSKI = 0 [ 0]
253: SCF_TYPE = 0 [ 0]
254: DIRECT = 0 [ 0]
255: SINGLE_STORE = 0 [ 0]
------------------------------------------------------------
ACESIII version, 3.0.6 is run on 1 processors.
Running initial xjoda...
ACES STATE VARIABLE REGISTRATION LOG
----------------------------------------------------------------------
----------------------------------------------------------------------
ACES STATE VARIABLE VALIDATION LOG
----------------------------------------------------------------------
----------------------------------------------------------------------
ACES STATE VARIABLES (STRINGS)
------------------------------------------------------------
BASIS = AUG-CC-PVTZ
OCCUPATION = [ESTIMATED BY SCF]
------------------------------------------------------------
Entering getxyz
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Angstroms)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
AR 18 0.00000000 0.00000000 0.00000000
AR 18 0.00000000 0.00000000 2.11670900
AR 18 0.00000000 2.11670900 0.00000000
AR 18 0.00000000 2.11670900 2.11670900
----------------------------------------------------------------
0.00000 0.00000 0.00000
0.00000 0.00000 4.00000
0.00000 4.00000 0.00000
0.00000 4.00000 4.00000
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Angstroms)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
AR 18 0.00000000 0.00000000 0.00000000
AR 18 0.00000000 0.00000000 2.11670900
AR 18 0.00000000 2.11670900 0.00000000
AR 18 0.00000000 2.11670900 2.11670900
----------------------------------------------------------------
Rotational constants (in cm-1):
0.04707 0.09415 0.09415
********************************************************************************
The symmetry processing is fully turned off and no symmetry opertion are applied.
The full molecular point group is C1 .
The largest Abelian subgroup of the full molecular point group is C1 .
The computational point group is C1 .
********************************************************************************
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Angstroms)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
AR 18 -1.05835450 -1.05835450 0.00000000
AR 18 -1.05835450 1.05835450 0.00000000
AR 18 1.05835450 -1.05835450 0.00000000
AR 18 1.05835450 1.05835450 0.00000000
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
AR AR AR AR
[ 1] [ 2] [ 3] [ 4]
AR [ 1] 0.00000
AR [ 2] 2.11671 0.00000
AR [ 3] 2.11671 2.99348 0.00000
AR [ 4] 2.99348 2.11671 2.11671 0.00000
@GEOPT-W, Archive file not created for single-point calculation.
Initial xjoda is complete...
Using Default jobflow = CCSD_RHF_ENERGY
USE_2DER_INTEGRALS = F
Next SIAL program: scf_aguess.sio
Overriding COMPANY parameter, using 1 processes as workers.
*** WARNING: ACES has specified a RHF run. Either use REF=UHF in ACES or run a true RHF SIAL code.***
SCF ENERGY IS INITIALIZED FROM NUCLEAR-NUCLEAR REPULSION ENERGY: 438.55129855222071
--------- Required data from MOL file -----------
Number of centers..................... 4
Number of shells...................... 16
Cartesian flag........................ F
Total number of basis functions....... 200
Total number of primitive functions... 124
Initial SCF energy.................... 438.55129855222071
SCF damping factor.................... 0.19999999552965164
SCF convergence tolerance............. 9.9999999999999995E-007
Number of SCF iterations.............. 150
Number of SCF histories for DIIS...... 6
Beginning iteration for SCF DIIS...... 8
CCSD convergence tolerance............ 9.9999999999999995E-008
Number of CCSD iterations............. 50
Number of CCSD histories for DIIS..... 5
Beginning iteration for CCSD DIIS..... 2
Excited state computation............. F
EOM-CCSD converged tolerance.......... 0.0000000000000000
Number of EOM-CCSD roots to find...... 0
Geometry optimization calc............ F
Vibrational frequency calc............ F
Shell Contracted fns. Primitive Fns.
----- --------------- --------------
1 6 16 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
2 5 10 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
3 3 3 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
4 2 2 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
5 6 16 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
6 5 10 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
7 3 3 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
8 2 2 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
9 6 16 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
10 5 10 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
11 3 3 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
12 2 2 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
13 6 16 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
14 5 10 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
15 3 3 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
16 2 2 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
----------- Parameter Summary ----------------
DRYRUN........................... T
INTEGRAL_PACKAGE.................ERD
MOLFILE..........................MOL
MAXMEM........................... 900
OCCUPIED......................... 36
ALPHA_OCCUPIED................... 36
BETA_OCCUPIED.................... 36
AO SEGMENT SIZE.................. 25
OCCUPIED SEGMENT SIZE............ 18
VIRTUAL SEGMENT SIZE............. 33
Local scratch directory...........
Number of centers................ 4
Number of shells................. 16
Number of basis functions........ 200
NO_SERVERS....................... T
IGNORE DROPMO PARAMETERS......... T
ITRIP............................ 1 36
IHESS............................ 1 4
JHESS............................ 1 4
SIP_SUB_SEGSIZE.................. 5
SIP_SUB_OCC_SEGSIZE.............. 5
SIP_SUB_VIRT_SEGSIZE............. 5
SIP_SUB_AO_SEGSIZE............... 5
REGULARIZER...................... 0.0000000000000000
An instruction timer report will be printed
Gather on company_rank succeeded.
Static pre-defined array # 11 is first used on line 70
Static pre-defined array # 12 is first used on line 71
Static pre-defined array # 13 is first used on line 69
Static pre-defined array # 17 is first used on line 67
Static pre-defined array # 18 is first used on line 68
Allocated 1600128 bytes for static arrays.
Allocated 891893624 bytes for blkmgr.
Total memory usage 855 MBytes.
Max. possible usage 900 MBytes
Total blocks used = 673
*** COMPLETED DRYRUN PASS FOR scf_aguess.sio
Next SIAL program: scf_rhf_aguess.sio
Overriding COMPANY parameter, using 1 processes as workers.
*** WARNING: ACES has specified a RHF run. Either use REF=UHF in ACES or run a true RHF SIAL code.***
SCF ENERGY IS INITIALIZED FROM NUCLEAR-NUCLEAR REPULSION ENERGY: 438.55129855222071
--------- Required data from MOL file -----------
Number of centers..................... 4
Number of shells...................... 16
Cartesian flag........................ F
Total number of basis functions....... 200
Total number of primitive functions... 124
Initial SCF energy.................... 438.55129855222071
SCF damping factor.................... 0.19999999552965164
SCF convergence tolerance............. 9.9999999999999995E-007
Number of SCF iterations.............. 150
Number of SCF histories for DIIS...... 6
Beginning iteration for SCF DIIS...... 8
CCSD convergence tolerance............ 9.9999999999999995E-008
Number of CCSD iterations............. 50
Number of CCSD histories for DIIS..... 5
Beginning iteration for CCSD DIIS..... 2
Excited state computation............. F
EOM-CCSD converged tolerance.......... 0.0000000000000000
Number of EOM-CCSD roots to find...... 0
Geometry optimization calc............ F
Vibrational frequency calc............ F
Shell Contracted fns. Primitive Fns.
----- --------------- --------------
1 6 16 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
2 5 10 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
3 3 3 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
4 2 2 -0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
5 6 16 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
6 5 10 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
7 3 3 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
8 2 2 -0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
9 6 16 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
10 5 10 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
11 3 3 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
12 2 2 0.200000000000D+01 -0.200000000000D+01 0.000000000000D+00
13 6 16 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
14 5 10 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
15 3 3 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
16 2 2 0.200000000000D+01 0.200000000000D+01 0.000000000000D+00
----------- Parameter Summary ----------------
DRYRUN........................... T
INTEGRAL_PACKAGE.................ERD
MOLFILE..........................MOL
MAXMEM........................... 900
OCCUPIED......................... 36
ALPHA_OCCUPIED................... 36
BETA_OCCUPIED.................... 36
AO SEGMENT SIZE.................. 25
OCCUPIED SEGMENT SIZE............ 18
VIRTUAL SEGMENT SIZE............. 33
Local scratch directory...........
Number of centers................ 4
Number of shells................. 16
Number of basis functions........ 200
NO_SERVERS....................... T
IGNORE DROPMO PARAMETERS......... T
ITRIP............................ 1 36
IHESS............................ 1 4
JHESS............................ 1 4
SIP_SUB_SEGSIZE.................. 5
SIP_SUB_OCC_SEGSIZE.............. 5
SIP_SUB_VIRT_SEGSIZE............. 5
SIP_SUB_AO_SEGSIZE............... 5
REGULARIZER...................... 0.0000000000000000
An instruction timer report will be printed
Gather on company_rank succeeded.
Static pre-defined array # 1 is first used on line 766
Static pre-defined array # 2 is first used on line 461
Static pre-defined array # 3 is first used on line 478
Static pre-defined array # 4 is first used on line 436
Static pre-defined array # 5 is first used on line 710
Static pre-defined array # 6 is first used on line 710
Static pre-defined array # 7 is first used on line 710
Static pre-defined array # 8 is first used on line 711
Static pre-defined array # 9 is first used on line 711
Static pre-defined array # 10 is first used on line 8041
Static pre-defined array # 11 is first used on line 428
Static pre-defined array # 12 is first used on line 429
Static pre-defined array # 13 is first used on line 1136
Static pre-defined array # 14 is first used on line 457
Static pre-defined array # 16 is first used on line 7633
Allocated 3200000 bytes for static arrays.
Allocated 889453080 bytes for blkmgr.
Total memory usage 855 MBytes.
Max. possible usage 900 MBytes
Total blocks used = 4130
*** COMPLETED DRYRUN PASS FOR scf_rhf_aguess.sio
Next SIAL program: tran_rhf_ao_sv1.sio
*** WARNING: ACES has specified a RHF run. Either use REF=UHF in ACES or run a true RHF SIAL code.***
SCF ENERGY IS INITIALIZED FROM NUCLEAR-NUCLEAR REPULSION ENERGY: 438.55129855222071
--------- Required data from MOL file -----------
Number of centers..................... 4
Number of shells...................... 16
Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
Backtrace for this error:
#0 0xB6BB0F6B
#1 0xB6BB15AC
#2 0xB77C23FF
#3 0x808BF90 in vtdemo_init_ at vtdemo_init.F:814
#4 0x8086D69 in master.0.sip_fmain_init at sip_fmain.F:322
#5 0x808885E in sip_fmain_init_ at sip_fmain.F:15
#6 0x806771E in worker_init_ at worker_init.F:129
#7 0x805E568 in aces3 at beta.F:910
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