| line |
true |
false |
branch |
|
354
|
0 |
0 |
unless open LOGFILE, $$log{'FILENAME'} |
|
359
|
0 |
0 |
if /^$/ |
|
362
|
0 |
0 |
if (/^\s-{4,}$/) |
|
367
|
0 |
0 |
if ($rparsed == 0 and $dcount >= 4) |
|
372
|
0 |
0 |
if (/^\s+Gaussian\s+([0-9DV]+):\s+([a-zA-Z0-9-]+)-G\1Rev([a-zA-Z]+\.[\d\+]+)\s+(\d{1,2}-[a-zA-Z]+-\d{4})\s*/) |
|
380
|
0 |
0 |
if (/^\s+(\d{1,2}-[a-zA-Z]+-\d{4})\s*/) |
|
385
|
0 |
0 |
if (/^\s+\%nproc(?:shared)*=(\d+)/) |
|
389
|
0 |
0 |
if (/^\s+\%mem=(\d+)/) |
|
393
|
0 |
0 |
if (/^\s+\%chk=(.+)/) |
|
397
|
0 |
0 |
if (/^\s+\%subst\s+(L.+)/) |
|
401
|
0 |
0 |
if (/^\s+\%(?:nproc)*linda(?:workers)*=(\d+)/) |
|
405
|
0 |
0 |
if (/^\s+\%save/) |
|
409
|
0 |
0 |
if (/^\s+\%nosave/) |
|
413
|
0 |
0 |
if (/^\s+\%kjob\s+(.+)/) |
|
417
|
0 |
0 |
if (/^\s+\%rwf=(.+)/) |
|
421
|
0 |
0 |
if (/^\s+\%int=(.+)/) |
|
425
|
0 |
0 |
if (/^\s+\%d2e=(.+)/) |
|
430
|
0 |
0 |
if (m[^\s(#\s*[\+/a-zA-Z0-9\*=\(\-,\)\s]+)\Z]) { } |
|
|
0 |
0 |
elsif (m[^\s([\+/a-zA-Z0-9=\(\-,\)\s]+)\Z] and $dcount == 3) { } |
|
441
|
0 |
0 |
if (/^\s+Charge\s+=\s+(-*\d+)\s+Multiplicity\s+=\s+(\d+)\s*/) |
|
447
|
0 |
0 |
if (/^\s+Full\s+point\s+group\s+([CDSIOT])([0-9DHISV\*]+)\s+.*/) |
|
453
|
0 |
0 |
if (/^\s+(\d+)\s+basis functions,*\s+(\d+)\s+primitive gaussians,*\s*(\d+)*\s*(cartesian basis functions)*\s*/) |
|
461
|
0 |
0 |
if (/^\s+(\d+)\s+alpha electrons\s+(\d+)\s+beta electrons/) |
|
469
|
0 |
0 |
if (/^\s+Orbital (?i:S)ymmetries:\s*/ or /^\s+$$log{'SPIN'}\s+Orbitals:\s*/) |
|
474
|
0 |
0 |
if ($symmflag == 1 and /^\s+(\w*)\s+(?:\([123ABDEGHILMPSTU\?'"]{1,4}\)\s*){1,}$/) |
|
479
|
0 |
0 |
if $orbcount == -1 |
|
483
|
0 |
0 |
if $MOcount == $$log{'NBASIS'} - 1 and $$log{'VERSION'} eq '98' |
|
484
|
0 |
0 |
if $MOcount == $$log{'NBASIS'} |
|
489
|
0 |
0 |
if (/^\s+SCF\s+Done:\s+.*\s+=\s+(-*\d+\.\d+)/) |
|
498
|
0 |
0 |
if (/^\s+.*?<*S\*\*2>*\s*=\s+(\d+\.\d+)/) |
|
504
|
0 |
0 |
if (m[^\s+DeltaG\s+\(solv\)\s+\(kcal/mol\)\s+=\s+(-*\d+\.\d+)]) |
|
509
|
0 |
0 |
if (/^\s+Optimization\s+completed\./) |
|
514
|
0 |
0 |
if (/^\s+The\s+electronic\s+state\s+is\s+(\d+-[123ABDEGHILMPSTU\?'"]{1,3})/) |
|
520
|
0 |
0 |
if (/^\s+$$log{'SPIN'}\s+([ocvirt]+\.)\s+eigenvalues\s+--\s+(?:-*\d+\.\d+\s*){1,}$/) |
|
525
|
0 |
0 |
if $orbcount == -1 |
|
530
|
0 |
0 |
if $eigcount == $$log{'NBASIS'} - 1 and $$log{'VERSION'} eq '98' |
|
531
|
0 |
0 |
if $eigcount == $$log{'NBASIS'} |
|
536
|
0 |
0 |
if (/\s+($$log{'SPIN'})*Molecular Orbital Coefficients/) |
|
541
|
0 |
0 |
if ($Cflag == 1 and /\s*(\d+)\s(\d+)\s*(\w+)\s+(\d+[A-Z]+\s?\-?\+?[0-9]*)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*/) { } |
|
|
0 |
0 |
elsif ($Cflag == 1 and /\s*(\d+)\s*(\d+[A-Z]+\s?\-?\+?[0-9]*)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*(\-*\d+\.\d+)\s*/) { } |
|
545
|
0 |
0 |
if $Ccount == $$log{'NBASIS'} |
|
551
|
0 |
0 |
if $Ccount == $$log{'NBASIS'} |
|
555
|
0 |
0 |
if (/\s+DENSITY MATRIX./) |
|
561
|
0 |
0 |
if (/^\s+\*+\s+(\d+)\s+imaginary\sfrequencies\s\(negative\sSigns\)\s+\*+/) |
|
566
|
0 |
0 |
if (/^\s+Zero-point\s+correction=\s+(-*\d*.\d+)/) |
|
573
|
0 |
0 |
if (/^\s+Thermal\scorrection\sto\sEnergy=\s+(\d\.\d+)/) |
|
578
|
0 |
0 |
if (/^\s+Thermal\scorrection\sto\sEnthalpy=\s+(\d\.\d+)/) |
|
583
|
0 |
0 |
if (/^\s+Thermal\scorrection\sto\sGibbs\sFree\sEnergy=\s+(\d\.\d+)/) |
|
588
|
0 |
0 |
if (/^\s+Normal\s+termination\s+of\s+$$log{'PROGRAM'}/) |
|
594
|
0 |
0 |
if (/\s+Job\s+cpu\s+time:\s+(\d+)\s+days\s+(\d+)\s+hours\s+(\d+)\s+minutes\s+(\d+\.\d)\s+seconds/) |
|
604
|
0 |
0 |
if ($log->get('JOBTYPE') =~ /FREQ/ and $$log{'COMPLETE'} == 1) |
|
605
|
0 |
0 |
unless defined $$log{'SADDLEPOINT'} |
|
609
|
0 |
0 |
if ($$log{'PG'} eq 'C(1)') |
|
610
|
0 |
0 |
if ($$log{'VERSION'} eq '98') { } |