CP2K REGTEST SURVEY

Total number of test-cases3198100.0%
Tests which require flags48115.0%
Numeric tests, ie. type ≠ 0278086.9%
Numeric tests with fixed reference277286.7%
Numeric tests with tolerance ≤ 10-14100331.4%
Numeric tests with tolerance ≤ 10-13146045.7%
Numeric tests with tolerance ≤ 10-12196861.5%
Numeric tests with tolerance ≤ 10-11212066.3%
Numeric tests with tolerance ≤ 10-10224970.3%
Sorting, please wait...

Click on table header to sort by column.

NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.pdbg
#failed: 0
#skipped: 1
Linux-x86-64-gfortran.ssmp
#failed: 3
#skipped: 71
Linux-x86-64-gfortran.psmp
#failed: 0
#skipped: 1
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 1
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 6
#skipped: 1
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 3
#skipped: 71
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 17
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 3
#skipped: 77
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 17
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 44
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 44
Linux-x86-64-valgrind.sdbg
#failed: 3
#skipped: 70
CRAY-XC40-cce.popt
#failed: 7
#skipped: 530
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 2
#skipped: 123
Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 2
#skipped: 123
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 123
Linux-x86-64-intel.ssmp, v19.0.3.199
#failed: 4
#skipped: 175
Linux-x86-64-intel.popt, v19.0.3.199
#failed: 1
#skipped: 123
Linux-x86-64-intel.psmp, v19.0.3.199
#failed: 1
#skipped: 123
Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.pdbg
#failed: 0
#skipped: 1
Linux-x86-64-gfortran.ssmp
#failed: 3
#skipped: 71
Linux-x86-64-gfortran.psmp
#failed: 0
#skipped: 1
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 1
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 6
#skipped: 1
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 3
#skipped: 71
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 17
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 3
#skipped: 77
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 17
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 44
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 44
Linux-x86-64-valgrind.sdbg
#failed: 3
#skipped: 70
CRAY-XC40-cce.popt
#failed: 7
#skipped: 530
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 2
#skipped: 123
Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 2
#skipped: 123
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 123
Linux-x86-64-intel.ssmp, v19.0.3.199
#failed: 4
#skipped: 175
Linux-x86-64-intel.popt, v19.0.3.199
#failed: 1
#skipped: 123
Linux-x86-64-intel.psmp, v19.0.3.199
#failed: 1
#skipped: 123
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.7e-15 1.0e+02 -24338.791030114236 -24338.791030114277 0 -24338.791030114287-24338.791030114287-24338.791030114287-24338.791030114306-24338.791030114306-24338.791030114342-24338.791030114342-24338.791030114342-24338.791030114342-24338.791030114269-24338.791030114269-24338.791030114255-24338.791030114273-24338.791030114229-24338.791030114277-24338.791030114218-24338.791030114215-24338.791030114215-24338.791030114215ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 7.9e-15 1.0e+02 -5315.691187428922 -5315.6911874288971 0 -5315.691187428939-5315.691187428939-5315.691187428939-5315.691187428937-5315.691187428937-5315.691187428897-5315.691187428897-5315.691187428897-5315.691187428897-5315.691187428899-5315.691187428899-5315.691187428917-5315.691187428863-5315.691187428878-5315.691187428884-5315.691187428895-5315.691187428893-5315.691187428893-5315.691187428893ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.9e-14 3.5e+01 -242.815232497784 -242.81523249778701 0 -242.815232497784-242.815232497784-242.815232497784-242.815232497787-242.815232497787-242.815232497788-242.815232497788-242.815232497788-242.815232497788-242.815232497789-242.815232497789-242.815232497786-242.815232497791-242.815232497789-242.815232497789-242.815232497780-242.815232497780-242.815232497780-242.815232497780ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.1e-14 8.9e+01 -30427.792798442733 -30427.792798442493 0 -30427.792798442835-30427.792798442835-30427.792798442835-30427.792798442744-30427.792798442744-30427.792798442493-30427.792798442493-30427.792798442493-30427.792798442493-30427.792798442490-30427.792798442490-30427.792798442726-30427.792798442159-30427.792798442293-30427.792798442370-30427.792798442228-30427.792798442282-30427.792798442282-30427.792798442282ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 1.9e-15 1.0e+02 -526.694446799817 -526.69444679981802 0 -526.694446799819-526.694446799819-526.694446799819-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818-526.694446799819-526.694446799818-526.694446799818-526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 1.1e-14 9.0e+01 -2260.822276847683 -2260.8222768476789 0 -2260.822276847684-2260.822276847684-2260.822276847684-2260.822276847694-2260.822276847694-2260.822276847679-2260.822276847679-2260.822276847679-2260.822276847679-2260.822276847673-2260.822276847673-2260.822276847679-2260.822276847676-2260.822276847675-2260.822276847674-2260.822276847656-2260.822276847654-2260.822276847658-2260.822276847654ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 2.3e-15 1.0e+02 -21838.167125322823 -21838.167125322834 0 -21838.167125322834-21838.167125322834-21838.167125322834-21838.167125322820-21838.167125322820-21838.167125322885-21838.167125322885-21838.167125322885-21838.167125322885-21838.167125322801-21838.167125322801-21838.167125322834-21838.167125322856-21838.167125322834-21838.167125322856-21838.167125322805-21838.167125322820-21838.167125322820-21838.167125322820ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 1.5e-14 6.5e+01 -19017.203789898376 -19017.20378989838 0 -19017.203789898376-19017.203789898376-19017.203789898376-19017.203789898282-19017.203789898282-19017.203789898402-19017.203789898402-19017.203789898402-19017.203789898402-19017.203789898380-19017.203789898380-19017.203789898322-19017.203789898267-19017.203789898325-19017.203789898358-19017.203789898635-19017.203789898631-19017.203789898671-19017.203789898631ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 8.0e-15 1.0e+02 -8135.267022793152 -8135.2670227931194 0 -8135.267022793138-8135.267022793138-8135.267022793138-8135.267022793129-8135.267022793129-8135.267022793075-8135.267022793075-8135.267022793075-8135.267022793075-8135.267022793060-8135.267022793060-8135.267022793127-8135.267022793054-8135.267022793109-8135.267022793114-8135.267022793124-8135.267022793119-8135.267022793119-8135.267022793119ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 1.2e-14 8.0e+01 -21538.492056252682 -21538.492056252784 0 -21538.492056252984-21538.492056252984-21538.492056252984-21538.492056252948-21538.492056252948-21538.492056252784-21538.492056252784-21538.492056252784-21538.492056252784-21538.492056252842-21538.492056252842-21538.492056252948-21538.492056252711-21538.492056252820-21538.492056252744-21538.492056252515-21538.492056252529-21538.492056252529-21538.492056252529ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 1.3e-15 1.0e+02 -29092.102935137129 -29092.102935137111 0 -29092.102935137114-29092.102935137114-29092.102935137114-29092.102935137074-29092.102935137074-29092.102935137111-29092.102935137111-29092.102935137111-29092.102935137111-29092.102935137133-29092.102935137133-29092.102935137103-29092.102935137133-29092.102935137085-29092.102935137089-29092.102935137122-29092.102935137085-29092.102935137085-29092.102935137085ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 1.1e-15 1.0e+02 -2573.230344502089 -2573.2303445020862 0 -2573.230344502086-2573.230344502086-2573.230344502086-2573.230344502087-2573.230344502087-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502085-2573.230344502085-2573.230344502088-2573.230344502086-2573.230344502087-2573.230344502089-2573.230344502085-2573.230344502084-2573.230344502084-2573.230344502084ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 1.1e-15 1.0e+02 -4755.162250522530 -4755.1622505225278 0 -4755.162250522523-4755.162250522523-4755.162250522523-4755.162250522533-4755.162250522533-4755.162250522528-4755.162250522528-4755.162250522528-4755.162250522528-4755.162250522524-4755.162250522524-4755.162250522526-4755.162250522530-4755.162250522532-4755.162250522525-4755.162250522527-4755.162250522529-4755.162250522529-4755.162250522529ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 1.1e-15 1.0e+02 -7580.953295739660 -7580.9532957396596 0 -7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739651-7580.953295739651-7580.953295739659-7580.953295739662-7580.953295739659-7580.953295739660-7580.953295739653-7580.953295739654-7580.953295739654-7580.953295739654ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 7.3e-15 1.0e+02 -32945.088998311236 -32945.088998311214 0 -32945.088998311432-32945.088998311432-32945.088998311432-32945.088998311454-32945.088998311454-32945.088998311185-32945.088998311185-32945.088998311185-32945.088998311185-32945.088998311214-32945.088998311214-32945.088998311323-32945.088998311337-32945.088998311221-32945.088998311185-32945.088998311228-32945.088998311148-32945.088998311148-32945.088998311148ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 5.2e-15 1.0e+02 -32145.587504856194 -32145.587504856059 0 -32145.587504856227-32145.587504856227-32145.587504856227-32145.587504856074-32145.587504856074-32145.587504856059-32145.587504856059-32145.587504856059-32145.587504856059-32145.587504856070-32145.587504856070-32145.587504856128-32145.587504855936-32145.587504855910-32145.587504855921-32145.587504855896-32145.587504855892-32145.587504855892-32145.587504855892ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 6.6e-16 1.0e+02 -1380.064008932941 -1380.064008932947 0 -1380.064008932948-1380.064008932948-1380.064008932948-1380.064008932948-1380.064008932948-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932946-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932948-1380.064008932948-1380.064008932948ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 8.7e-15 1.0e+02 -1048.280115347609 -1048.280115347603 0 -1048.280115347605-1048.280115347605-1048.280115347605-1048.280115347612-1048.280115347612-1048.280115347601-1048.280115347601-1048.280115347601-1048.280115347601-1048.280115347603-1048.280115347603-1048.280115347604-1048.280115347605-1048.280115347600-1048.280115347603-1048.280115347600-1048.280115347600-1048.280115347599-1048.280115347600ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.0e-14 1.0e+02 -7783.852858867027 -7783.852858867027 0 -7783.852858867043-7783.852858867043-7783.852858867043-7783.852858867058-7783.852858867058-7783.852858867024-7783.852858867024-7783.852858867024-7783.852858867024-7783.852858867027-7783.852858867027-7783.852858867052-7783.852858867105-7783.852858867004-7783.852858866992-7783.852858867027-7783.852858867025-7783.852858867025-7783.852858867025ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 1.8e-15 1.0e+02 -1660.947580362269 -1660.9475803622661 0 -1660.947580362265-1660.947580362265-1660.947580362265-1660.947580362266-1660.947580362266-1660.947580362269-1660.947580362269-1660.947580362269-1660.947580362269-1660.947580362267-1660.947580362267-1660.947580362266-1660.947580362265-1660.947580362264-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 2.2e-15 1.0e+02 -12424.359254432462 -12424.359254432462 0 -12424.359254432462-12424.359254432462-12424.359254432462-12424.359254432453-12424.359254432453-12424.359254432478-12424.359254432478-12424.359254432478-12424.359254432478-12424.359254432444-12424.359254432444-12424.359254432475-12424.359254432467-12424.359254432438-12424.359254432444-12424.359254432489-12424.359254432449-12424.359254432449-12424.359254432449ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 2.2e-15 1.0e+02 -13365.376348109839 -13365.37634810979 0 -13365.376348109767-13365.376348109767-13365.376348109767-13365.376348109770-13365.376348109770-13365.376348109799-13365.376348109799-13365.376348109799-13365.376348109799-13365.376348109819-13365.376348109819-13365.376348109798-13365.376348109816-13365.376348109779-13365.376348109789-13365.376348109772-13365.376348109790-13365.376348109790-13365.376348109790ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 1.8e-15 1.0e+02 -28975.418149043584 -28975.418149043588 0 -28975.418149043559-28975.418149043559-28975.418149043559-28975.418149043588-28975.418149043588-28975.418149043620-28975.418149043620-28975.418149043620-28975.418149043620-28975.418149043566-28975.418149043566-28975.418149043566-28975.418149043577-28975.418149043566-28975.418149043548-28975.418149043639-28975.418149043631-28975.418149043631-28975.418149043631ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 2.1e-15 1.0e+02 -11038.900942216243 -11038.900942216269 0 -11038.900942216264-11038.900942216264-11038.900942216264-11038.900942216262-11038.900942216262-11038.900942216280-11038.900942216280-11038.900942216280-11038.900942216280-11038.900942216280-11038.900942216280-11038.900942216269-11038.900942216269-11038.900942216245-11038.900942216260-11038.900942216267-11038.900942216274-11038.900942216274-11038.900942216274ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 9.0e-16 1.0e+02 -1269.185907354050 -1269.18590735405 0 -1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354051-1269.185907354049-1269.185907354049-1269.185907354049-1269.185907354049-1269.185907354049-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354050ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 2.0e-15 1.0e+02 -31274.345815344659 -31274.345815344721 0 -31274.345815344721-31274.345815344721-31274.345815344721-31274.345815344757-31274.345815344757-31274.345815344761-31274.345815344761-31274.345815344761-31274.345815344761-31274.345815344659-31274.345815344659-31274.345815344681-31274.345815344706-31274.345815344714-31274.345815344725-31274.345815344699-31274.345815344714-31274.345815344714-31274.345815344714ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.2e-14 8.3e+01 -24256.533496930944 -24256.533496930653 0 -24256.533496930944-24256.533496930944-24256.533496930944-24256.533496930864-24256.533496930864-24256.533496930653-24256.533496930653-24256.533496930653-24256.533496930653-24256.533496930620-24256.533496930620-24256.533496930911-24256.533496930577-24256.533496930584-24256.533496930577-24256.533496930420-24256.533496930435-24256.533496930435-24256.533496930435ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484399 0 -141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 8.8e-16 1.0e+02 -10382.687670791604 -10382.687670791604 0 -10382.687670791611-10382.687670791611-10382.687670791611-10382.687670791613-10382.687670791613-10382.687670791604-10382.687670791604-10382.687670791604-10382.687670791604-10382.687670791600-10382.687670791600-10382.687670791611-10382.687670791609-10382.687670791598-10382.687670791598-10382.687670791605-10382.687670791596-10382.687670791596-10382.687670791596ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 3.9e-15 1.0e+02 -2076.605271023545 -2076.6052710235408 0 -2076.605271023546-2076.605271023546-2076.605271023546-2076.605271023541-2076.605271023541-2076.605271023540-2076.605271023540-2076.605271023540-2076.605271023540-2076.605271023541-2076.605271023541-2076.605271023549-2076.605271023535-2076.605271023538-2076.605271023540-2076.605271023542-2076.605271023541-2076.605271023541-2076.605271023541ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 6.4e-16 1.0e+02 -14315.157855084748 -14315.157855084746 0 -14315.157855084753-14315.157855084753-14315.157855084753-14315.157855084743-14315.157855084743-14315.157855084746-14315.157855084746-14315.157855084746-14315.157855084746-14315.157855084753-14315.157855084753-14315.157855084755-14315.157855084752-14315.157855084748-14315.157855084746-14315.157855084743-14315.157855084744-14315.157855084744-14315.157855084744ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 2.8e-15 1.0e+02 -18489.969415112271 -18489.969415112231 0 -18489.969415112235-18489.969415112235-18489.969415112235-18489.969415112228-18489.969415112228-18489.969415112180-18489.969415112180-18489.969415112180-18489.969415112180-18489.969415112268-18489.969415112268-18489.969415112246-18489.969415112217-18489.969415112268-18489.969415112231-18489.969415112224-18489.969415112231-18489.969415112235-18489.969415112231ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 2.4e-15 1.0e+02 -12061.463640656326 -12061.46364065639 0 -12061.463640656390-12061.463640656390-12061.463640656390-12061.463640656377-12061.463640656377-12061.463640656404-12061.463640656404-12061.463640656404-12061.463640656404-12061.463640656390-12061.463640656390-12061.463640656373-12061.463640656419-12061.463640656370-12061.463640656382-12061.463640656390-12061.463640656379-12061.463640656379-12061.463640656379ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 8.7e-16 1.0e+02 -6277.337937891358 -6277.3379378913596 0 -6277.337937891355-6277.337937891355-6277.337937891355-6277.337937891363-6277.337937891363-6277.337937891362-6277.337937891362-6277.337937891362-6277.337937891362-6277.337937891356-6277.337937891356-6277.337937891365-6277.337937891360-6277.337937891365-6277.337937891359-6277.337937891363-6277.337937891354-6277.337937891354-6277.337937891354ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 2.2e-15 1.0e+02 -5742.002592064516 -5742.0025920645203 0 -5742.002592064516-5742.002592064516-5742.002592064516-5742.002592064520-5742.002592064520-5742.002592064522-5742.002592064522-5742.002592064522-5742.002592064522-5742.002592064527-5742.002592064527-5742.002592064517-5742.002592064514-5742.002592064508-5742.002592064518-5742.002592064522-5742.002592064520-5742.002592064520-5742.002592064520ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 1.5e-15 1.0e+02 -16809.392853649279 -16809.392853649315 0 -16809.392853649315-16809.392853649315-16809.392853649315-16809.392853649337-16809.392853649337-16809.392853649300-16809.392853649300-16809.392853649300-16809.392853649300-16809.392853649337-16809.392853649337-16809.392853649289-16809.392853649333-16809.392853649311-16809.392853649315-16809.392853649322-16809.392853649319-16809.392853649319-16809.392853649319ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805796 0 -599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 7.6e-15 1.0e+02 -1202.238539503363 -1202.238539503368 0 -1202.238539503368-1202.238539503368-1202.238539503368-1202.238539503366-1202.238539503366-1202.238539503377-1202.238539503377-1202.238539503377-1202.238539503377-1202.238539503374-1202.238539503374-1202.238539503368-1202.238539503373-1202.238539503372-1202.238539503371-1202.238539503362-1202.238539503362-1202.238539503362-1202.238539503362ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.6e-14 3.9e+01 -8907.178393448085 -8907.1783934481937 0 -8907.178393448072-8907.178393448072-8907.178393448072-8907.178393448272-8907.178393448272-8907.178393447964-8907.178393447964-8907.178393447964-8907.178393447964-8907.178393447995-8907.178393447995-8907.178393448194-8907.178393448323-8907.178393448234-8907.178393448217-8907.178393448216-8907.178393448225-8907.178393448223-8907.178393448225ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 2.2e-15 1.0e+02 -33560.761446558608 -33560.761446558732 0 -33560.761446558659-33560.761446558659-33560.761446558659-33560.761446558732-33560.761446558732-33560.761446558761-33560.761446558761-33560.761446558761-33560.761446558761-33560.761446558747-33560.761446558747-33560.761446558732-33560.761446558747-33560.761446558681-33560.761446558696-33560.761446558718-33560.761446558732-33560.761446558732-33560.761446558732ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 1.8e-15 1.0e+02 -13847.754838320039 -13847.754838319997 0 -13847.754838319997-13847.754838319997-13847.754838319997-13847.754838320014-13847.754838320014-13847.754838319994-13847.754838319994-13847.754838319994-13847.754838319994-13847.754838319996-13847.754838319996-13847.754838320001-13847.754838320006-13847.754838320003-13847.754838319994-13847.754838320023-13847.754838320016-13847.754838320016-13847.754838320016ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 2.3e-15 1.0e+02 -32034.920390459069 -32034.920390459141 0 -32034.920390459127-32034.920390459127-32034.920390459127-32034.920390459141-32034.920390459141-32034.920390459134-32034.920390459134-32034.920390459134-32034.920390459134-32034.920390459156-32034.920390459156-32034.920390459145-32034.920390459145-32034.920390459170-32034.920390459127-32034.920390459214-32034.920390459196-32034.920390459196-32034.920390459196ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 1.0e-14 9.9e+01 -199.838235999813 -199.83823599981301 0 -199.838235999813-199.838235999813-199.838235999813-199.838235999815-199.838235999815-199.838235999813-199.838235999813-199.838235999813-199.838235999813-199.838235999813-199.838235999813-199.838235999813-199.838235999814-199.838235999814-199.838235999814-199.838235999811-199.838235999812-199.838235999812-199.838235999812ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 1.8e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992357-1148.426745992357-1148.426745992359-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992359ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 6.1e-15 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 3.0e-15 1.0e+02 -3788.706944734586 -3788.7069447346012 0 -3788.706944734599-3788.706944734599-3788.706944734599-3788.706944734601-3788.706944734601-3788.706944734608-3788.706944734608-3788.706944734608-3788.706944734608-3788.706944734607-3788.706944734607-3788.706944734599-3788.706944734593-3788.706944734606-3788.706944734608-3788.706944734593-3788.706944734590-3788.706944734590-3788.706944734590ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 1.6e-15 1.0e+02 -9285.360557295497 -9285.3605572954857 0 -9285.360557295486-9285.360557295486-9285.360557295486-9285.360557295477-9285.360557295477-9285.360557295484-9285.360557295484-9285.360557295484-9285.360557295484-9285.360557295484-9285.360557295484-9285.360557295486-9285.360557295480-9285.360557295493-9285.360557295493-9285.360557295486-9285.360557295500-9285.360557295500-9285.360557295500ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 2.1e-15 1.0e+02 -1507.584369129009 -1507.5843691290099 0 -1507.584369129009-1507.584369129009-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129007-1507.584369129010-1507.584369129013-1507.584369129013-1507.584369129013ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 2.0e-15 1.0e+02 -32781.062987846963 -32781.06298784697 0 -32781.062987846941-32781.062987846941-32781.062987846941-32781.062987846904-32781.062987846904-32781.062987846970-32781.062987846970-32781.062987846970-32781.062987846970-32781.062987847028-32781.062987847028-32781.062987846963-32781.062987846977-32781.062987846955-32781.062987846941-32781.062987846941-32781.062987846992-32781.062987846992-32781.062987846992ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 3.6e-15 1.0e+02 -26324.227023421838 -26324.227023421892 0 -26324.227023421849-26324.227023421849-26324.227023421849-26324.227023421892-26324.227023421892-26324.227023421892-26324.227023421892-26324.227023421892-26324.227023421892-26324.227023421878-26324.227023421878-26324.227023421918-26324.227023421907-26324.227023421841-26324.227023421798-26324.227023421859-26324.227023421896-26324.227023421896-26324.227023421896ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 1.1e-15 1.0e+02 -16293.593739778924 -16293.593739778898 0 -16293.593739778897-16293.593739778897-16293.593739778897-16293.593739778898-16293.593739778898-16293.593739778900-16293.593739778900-16293.593739778900-16293.593739778900-16293.593739778882-16293.593739778882-16293.593739778900-16293.593739778917-16293.593739778911-16293.593739778913-16293.593739778898-16293.593739778891-16293.593739778891-16293.593739778891ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 2.5e-15 1.0e+02 -25009.637645804374 -25009.637645804294 0 -25009.637645804258-25009.637645804258-25009.637645804258-25009.637645804280-25009.637645804280-25009.637645804305-25009.637645804305-25009.637645804305-25009.637645804305-25009.637645804309-25009.637645804309-25009.637645804265-25009.637645804294-25009.637645804232-25009.637645804240-25009.637645804287-25009.637645804312-25009.637645804312-25009.637645804312ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 1.1e-15 1.0e+02 -19523.620036653581 -19523.62003665357 0 -19523.620036653567-19523.620036653567-19523.620036653567-19523.620036653567-19523.620036653567-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653581-19523.620036653581-19523.620036653581-19523.620036653585-19523.620036653552-19523.620036653585-19523.620036653567-19523.620036653592-19523.620036653592-19523.620036653592ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 2.0e-15 1.0e+02 -4937.941493761939 -4937.9414937619231 0 -4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761923-4937.941493761923-4937.941493761922-4937.941493761922-4937.941493761922-4937.941493761922-4937.941493761924-4937.941493761924-4937.941493761923-4937.941493761913-4937.941493761921-4937.941493761925-4937.941493761922-4937.941493761924-4937.941493761924-4937.941493761924ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 1.9e-15 1.0e+02 -9651.249736044852 -9651.2497360449051 0 -9651.249736044902-9651.249736044902-9651.249736044902-9651.249736044887-9651.249736044887-9651.249736044916-9651.249736044916-9651.249736044916-9651.249736044916-9651.249736044907-9651.249736044907-9651.249736044902-9651.249736044892-9651.249736044909-9651.249736044896-9651.249736044896-9651.249736044905-9651.249736044905-9651.249736044905ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 1.4e-15 1.0e+02 -20670.502303047491 -20670.502303047509 0 -20670.502303047502-20670.502303047502-20670.502303047502-20670.502303047509-20670.502303047509-20670.502303047520-20670.502303047520-20670.502303047520-20670.502303047520-20670.502303047509-20670.502303047509-20670.502303047488-20670.502303047520-20670.502303047488-20670.502303047480-20670.502303047520-20670.502303047509-20670.502303047509-20670.502303047509ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 1.0e-15 1.0e+02 -8895.969300207891 -8895.9693002079202 0 -8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207917-8895.969300207917-8895.969300207920-8895.969300207920-8895.969300207920-8895.969300207920-8895.969300207920-8895.969300207920-8895.969300207918-8895.969300207918-8895.969300207915-8895.969300207920-8895.969300207915-8895.969300207911-8895.969300207911-8895.969300207911ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 1.3e-15 1.0e+02 -16995.855824396451 -16995.855824396451 0 -16995.855824396454-16995.855824396454-16995.855824396454-16995.855824396440-16995.855824396440-16995.855824396451-16995.855824396451-16995.855824396451-16995.855824396451-16995.855824396454-16995.855824396454-16995.855824396458-16995.855824396440-16995.855824396454-16995.855824396473-16995.855824396451-16995.855824396443-16995.855824396443-16995.855824396443ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 1.3e-15 1.0e+02 -27028.459891878771 -27028.459891878851 0 -27028.459891878851-27028.459891878851-27028.459891878851-27028.459891878862-27028.459891878862-27028.459891878862-27028.459891878862-27028.459891878862-27028.459891878862-27028.459891878822-27028.459891878822-27028.459891878887-27028.459891878854-27028.459891878854-27028.459891878847-27028.459891878829-27028.459891878825-27028.459891878825-27028.459891878825ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 8.6e-16 1.0e+02 -14723.104398983784 -14723.104398983758 0 -14723.104398983765-14723.104398983765-14723.104398983765-14723.104398983762-14723.104398983762-14723.104398983758-14723.104398983758-14723.104398983758-14723.104398983758-14723.104398983767-14723.104398983767-14723.104398983758-14723.104398983754-14723.104398983762-14723.104398983762-14723.104398983753-14723.104398983745-14723.104398983745-14723.104398983745ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.4e-15 1.0e+02 -2936.319637163677 -2936.3196371636791 0 -2936.319637163681-2936.319637163681-2936.319637163681-2936.319637163678-2936.319637163678-2936.319637163679-2936.319637163679-2936.319637163679-2936.319637163679-2936.319637163675-2936.319637163675-2936.319637163679-2936.319637163679-2936.319637163680-2936.319637163682-2936.319637163676-2936.319637163677-2936.319637163676-2936.319637163677ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 3.5e-15 1.0e+02 -15779.783125021524 -15779.783125021477 0 -15779.783125021477-15779.783125021477-15779.783125021477-15779.783125021484-15779.783125021484-15779.783125021422-15779.783125021422-15779.783125021422-15779.783125021422-15779.783125021488-15779.783125021488-15779.783125021473-15779.783125021491-15779.783125021460-15779.783125021460-15779.783125021479-15779.783125021482-15779.783125021462-15779.783125021482ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 2.5e-15 1.0e+02 -4682.991529519688 -4682.9915295196861 0 -4682.991529519683-4682.991529519683-4682.991529519683-4682.991529519683-4682.991529519683-4682.991529519686-4682.991529519686-4682.991529519686-4682.991529519686-4682.991529519679-4682.991529519679-4682.991529519685-4682.991529519692-4682.991529519693-4682.991529519698-4682.991529519690-4682.991529519694-4682.991529519694-4682.991529519694ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 1.8e-15 1.0e+02 -21819.776384259414 -21819.776384259429 0 -21819.776384259469-21819.776384259469-21819.776384259469-21819.776384259410-21819.776384259410-21819.776384259429-21819.776384259429-21819.776384259429-21819.776384259429-21819.776384259458-21819.776384259458-21819.776384259443-21819.776384259389-21819.776384259403-21819.776384259421-21819.776384259429-21819.776384259443-21819.776384259443-21819.776384259443ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 1.8e-15 1.0e+02 -4438.882360361475 -4438.8823603614892 0 -4438.882360361489-4438.882360361489-4438.882360361489-4438.882360361490-4438.882360361490-4438.882360361496-4438.882360361496-4438.882360361496-4438.882360361496-4438.882360361487-4438.882360361487-4438.882360361491-4438.882360361482-4438.882360361493-4438.882360361493-4438.882360361488-4438.882360361481-4438.882360361481-4438.882360361481ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.09329768192202 0 -398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 2.5e-15 1.0e+02 -6310.230407621436 -6310.2304076214314 0 -6310.230407621416-6310.230407621416-6310.230407621416-6310.230407621420-6310.230407621420-6310.230407621441-6310.230407621441-6310.230407621441-6310.230407621441-6310.230407621431-6310.230407621431-6310.230407621436-6310.230407621433-6310.230407621437-6310.230407621438-6310.230407621435-6310.230407621428-6310.230407621428-6310.230407621428ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 1.3e-15 1.0e+02 -758.665287388325 -758.66528738832801 0 -758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388328-758.665287388327-758.665287388328-758.665287388328-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 1.7e-15 1.0e+02 -2401.120959563841 -2401.1209595638529 0 -2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563851-2401.120959563851-2401.120959563854-2401.120959563854-2401.120959563854-2401.120959563854-2401.120959563853-2401.120959563853-2401.120959563849-2401.120959563853-2401.120959563850-2401.120959563852-2401.120959563850-2401.120959563853-2401.120959563853-2401.120959563853ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.3e-15 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005378-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 1.8e-15 1.0e+02 -10038.122558654788 -10038.122558654828 0 -10038.122558654833-10038.122558654833-10038.122558654833-10038.122558654821-10038.122558654821-10038.122558654828-10038.122558654828-10038.122558654828-10038.122558654828-10038.122558654837-10038.122558654837-10038.122558654815-10038.122558654837-10038.122558654843-10038.122558654830-10038.122558654817-10038.122558654810-10038.122558654810-10038.122558654810ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 1.7e-15 1.0e+02 -6019.814831869649 -6019.8148318696676 0 -6019.814831869675-6019.814831869675-6019.814831869675-6019.814831869669-6019.814831869669-6019.814831869668-6019.814831869668-6019.814831869668-6019.814831869668-6019.814831869668-6019.814831869668-6019.814831869669-6019.814831869658-6019.814831869660-6019.814831869671-6019.814831869678-6019.814831869665-6019.814831869665-6019.814831869665ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 1.0e-15 1.0e+02 -3129.388218546485 -3129.3882185464922 0 -3129.388218546493-3129.388218546493-3129.388218546493-3129.388218546492-3129.388218546492-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546492-3129.388218546492-3129.388218546492-3129.388218546490-3129.388218546493-3129.388218546494-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 2.7e-15 1.0e+02 -14795.474901677364 -14795.474901677375 0 -14795.474901677375-14795.474901677375-14795.474901677375-14795.474901677369-14795.474901677369-14795.474901677402-14795.474901677402-14795.474901677402-14795.474901677402-14795.474901677415-14795.474901677415-14795.474901677395-14795.474901677366-14795.474901677348-14795.474901677388-14795.474901677371-14795.474901677362-14795.474901677362-14795.474901677362ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 3.4e-15 1.0e+02 -11229.649115708382 -11229.649115708389 0 -11229.649115708389-11229.649115708389-11229.649115708389-11229.649115708371-11229.649115708371-11229.649115708404-11229.649115708404-11229.649115708404-11229.649115708404-11229.649115708417-11229.649115708417-11229.649115708389-11229.649115708386-11229.649115708396-11229.649115708400-11229.649115708351-11229.649115708386-11229.649115708386-11229.649115708386ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 4.5e-15 1.0e+02 -4206.714144398905 -4206.7141443988903 0 -4206.714144398878-4206.714144398878-4206.714144398878-4206.714144398872-4206.714144398872-4206.714144398891-4206.714144398891-4206.714144398891-4206.714144398891-4206.714144398888-4206.714144398888-4206.714144398897-4206.714144398871-4206.714144398883-4206.714144398890-4206.714144398892-4206.714144398896-4206.714144398896-4206.714144398896ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 1.8e-15 1.0e+02 -6614.277191170443 -6614.2771911704294 0 -6614.277191170426-6614.277191170426-6614.277191170426-6614.277191170429-6614.277191170429-6614.277191170429-6614.277191170429-6614.277191170429-6614.277191170429-6614.277191170430-6614.277191170430-6614.277191170418-6614.277191170433-6614.277191170426-6614.277191170433-6614.277191170430-6614.277191170425-6614.277191170425-6614.277191170425ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 2.4e-15 1.0e+02 -24362.665311390039 -24362.665311389985 0 -24362.665311390003-24362.665311390003-24362.665311390003-24362.665311389974-24362.665311389974-24362.665311389992-24362.665311389992-24362.665311389992-24362.665311389992-24362.665311390043-24362.665311390043-24362.665311389967-24362.665311389970-24362.665311389948-24362.665311389974-24362.665311389937-24362.665311389985-24362.665311389985-24362.665311389985ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 2.4e-15 1.0e+02 -849.069869775765 -849.06986977576298 0 -849.069869775763-849.069869775763-849.069869775763-849.069869775763-849.069869775763-849.069869775765-849.069869775765-849.069869775765-849.069869775765-849.069869775763-849.069869775763-849.069869775763-849.069869775765-849.069869775764-849.069869775762-849.069869775762-849.069869775764-849.069869775764-849.069869775764ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 2.9e-15 1.0e+02 -18964.980392422782 -18964.980392422702 0 -18964.980392422669-18964.980392422669-18964.980392422669-18964.980392422687-18964.980392422687-18964.980392422709-18964.980392422709-18964.980392422709-18964.980392422709-18964.980392422713-18964.980392422713-18964.980392422694-18964.980392422684-18964.980392422676-18964.980392422647-18964.980392422709-18964.980392422702-18964.980392422702-18964.980392422702ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 2.8e-15 1.0e+02 -12943.673231341332 -12943.673231341259 0 -12943.673231341223-12943.673231341223-12943.673231341223-12943.673231341245-12943.673231341245-12943.673231341267-12943.673231341267-12943.673231341267-12943.673231341267-12943.673231341269-12943.673231341269-12943.673231341234-12943.673231341258-12943.673231341259-12943.673231341256-12943.673231341250-12943.673231341269-12943.673231341269-12943.673231341269ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 4.0e-15 1.0e+02 -25598.130377186080 -25598.130377186058 0 -25598.130377186055-25598.130377186055-25598.130377186055-25598.130377186095-25598.130377186095-25598.130377186124-25598.130377186124-25598.130377186124-25598.130377186124-25598.130377186109-25598.130377186109-25598.130377186015-25598.130377186058-25598.130377186058-25598.130377186160-25598.130377186055-25598.130377185986-25598.130377185986-25598.130377185986ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 3.1e-15 1.0e+02 -941.660675122609 -941.66067512260895 0 -941.660675122609-941.660675122609-941.660675122609-941.660675122608-941.660675122608-941.660675122611-941.660675122611-941.660675122611-941.660675122611-941.660675122608-941.660675122608-941.660675122608-941.660675122606-941.660675122611-941.660675122609-941.660675122611-941.660675122610-941.660675122610-941.660675122610ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 1.9e-15 1.0e+02 -15283.018032218348 -15283.018032218431 0 -15283.018032218431-15283.018032218431-15283.018032218431-15283.018032218424-15283.018032218424-15283.018032218451-15283.018032218451-15283.018032218451-15283.018032218451-15283.018032218455-15283.018032218455-15283.018032218408-15283.018032218439-15283.018032218442-15283.018032218461-15283.018032218431-15283.018032218421-15283.018032218421-15283.018032218421ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 1.5e-15 1.0e+02 -5307.534782330825 -5307.534782330833 0 -5307.534782330828-5307.534782330828-5307.534782330828-5307.534782330833-5307.534782330833-5307.534782330839-5307.534782330839-5307.534782330839-5307.534782330839-5307.534782330839-5307.534782330839-5307.534782330828-5307.534782330828-5307.534782330834-5307.534782330838-5307.534782330825-5307.534782330832-5307.534782330832-5307.534782330832ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 5.7e-15 1.0e+02 -3333.557345854181 -3333.557345854189 0 -3333.557345854185-3333.557345854185-3333.557345854185-3333.557345854192-3333.557345854192-3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854185-3333.557345854185-3333.557345854170-3333.557345854192-3333.557345854191-3333.557345854181-3333.557345854191-3333.557345854195-3333.557345854195-3333.557345854195ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 2.7e-15 1.0e+02 -13395.794054369167 -13395.794054369204 0 -13395.794054369189-13395.794054369189-13395.794054369189-13395.794054369218-13395.794054369218-13395.794054369204-13395.794054369204-13395.794054369204-13395.794054369204-13395.794054369167-13395.794054369167-13395.794054369189-13395.794054369209-13395.794054369202-13395.794054369233-13395.794054369189-13395.794054369211-13395.794054369211-13395.794054369211ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.2e-15 1.0e+02 -1699.535304184783 -1699.5353041847841 0 -1699.535304184785-1699.535304184785-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184785-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184785-1699.535304184785-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 2.8e-15 1.0e+02 -3536.662607697585 -3536.6626076975822 0 -3536.662607697572-3536.662607697572-3536.662607697572-3536.662607697578-3536.662607697578-3536.662607697584-3536.662607697584-3536.662607697584-3536.662607697584-3536.662607697585-3536.662607697585-3536.662607697578-3536.662607697583-3536.662607697577-3536.662607697585-3536.662607697582-3536.662607697582-3536.662607697582-3536.662607697582ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 2.7e-14 3.8e+01 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796426ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 2.6e-14 3.8e+01 -37.758721798835 -37.758721798834998 0 -37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798835-37.758721798835ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438870459002 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623684262 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999982999999 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077966980001 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123512240001 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.4162708651839999 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344280962964 -1.344280962964 0 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.408879880907 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 5.6e-15 1.0e+02 -19601.624766751498 -19601.624766751385 0 -19601.624766751385-19601.624766751385-19601.624766751385-19601.624766751276-19601.624766751276-19601.624766751429-19601.624766751429-19601.624766751429-19601.624766751429-19601.624766751382-19601.624766751382-19601.624766751334-19601.624766751451-19601.624766751331-19601.624766751436-19601.624766751374-19601.624766751487-19601.624766751487-19601.624766751487ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619899999 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619855001 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.9897774741 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 3.4e-15 1.0e+02 -25598.253318868672 -25598.253318868745 0 -25598.253318868723-25598.253318868723-25598.253318868723-25598.253318868745-25598.253318868745-25598.253318868745-25598.253318868745-25598.253318868745-25598.253318868745-25598.253318868752-25598.253318868752-25598.253318868814-25598.253318868705-25598.253318868832-25598.253318868814-25598.253318868712-25598.253318868799-25598.253318868799-25598.253318868799ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.356859139125 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173013599999 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364936199998 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.038182392054000001 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.8476301873879999 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582097199999 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 2.9e-13 2.4e+00 -24.243036046113001 -24.243036046115002 0 -24.243036046115-24.243036046115-24.243036046115-24.243036046109-24.243036046109-24.243036046115-24.243036046115-24.243036046115-24.243036046115-24.243036046118-24.243036046118-24.243036046118-24.243036046113-24.243036046114-24.243036046108-24.243036046113-24.243036046111-24.243036046111-24.243036046111ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.8387513240710001 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927408989998 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142107928 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 3.8e-10 1.1e+06 3762956.0625764877 3762956.0620567859 0 3762956.06192894193762956.06192894193762956.06192894193762956.06347395343762956.06347395343762956.06167270483762956.06167270483762956.06167270483762956.06167270483762956.06272767903762956.06272767903762956.06210237603762956.06070360363762956.06210541493762956.06294568073762956.06202137703762956.06205678593762956.06278774793762956.0620567859ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 0.0e+00 1.0e+02 -2.8616551247 -2.8616551246999999 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154435219996 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908568791 0 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 4.9e-08 2.1e+01 0.0493498879 0.049349889799999998 0 0.04934988980.04934988980.04934988980.04934988740.04934988740.04934988990.04934988990.04934988990.04934988990.04934989160.04934989160.04934989100.04934989020.04934988770.04934989050.04934988790.04934988910.04934988910.0493498891ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835366124997 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.9237827359 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503802599998 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383365819996 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 1.4e-04 3.6e+01 21.5230740778 21.522860905999998 0 21.525208059921.525208059921.525208059921.524459389721.524459389721.522860906021.522860906021.522860906021.522860906021.520215341421.520215341421.525860832721.521529661521.524157054621.525693765921.522719430221.522588701321.522588701321.5225887013ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 1.7e-05 2.9e+00 1226.0146900935 1226.0072906091 0 1225.99459881801225.99459881801225.99459881801225.98644758491225.98644758491226.01484581891226.01484581891226.01484581891226.01484581891226.01924000231226.01924000231225.99172875691226.01517128291226.02460858541226.00237198531226.00045827911226.00729060911226.00729060911226.0072906091ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 8.1e-08 4.9e+00 2.5421529413 2.5421529445000002 0 2.54215294452.54215294452.54215294452.54215300392.54215300392.54215278882.54215278882.54215278882.54215278882.54215307432.54215307432.54215305192.54215286932.54215315052.54215296332.54215304152.54215282282.54215278722.5421528228ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 1.5e-07 6.8e+00 0.0006817002 0.00068170039999999996 0 0.00068170040.00068170040.00068170040.00068170030.00068170030.00068170050.00068170050.00068170050.00068170050.00068170030.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170030.0006817004ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 1.2e-07 8.4e+00 2055.4453718494 2055.4452435040998 0 2055.44529236712055.44529236712055.44529236712055.44517384472055.44517384472055.44509612692055.44509612692055.44509612692055.44509612692055.44524752282055.44524752282055.44527405322055.44526252402055.44543027662055.44548907982055.44516975062055.44518256362055.44524350412055.4451825636ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 3.2e-10 1.6e+06 0.9385713054E-01 0.093857165320000005 0 0.9385716533E-010.9385716533E-010.9385716533E-010.9385716532E-010.9385716532E-010.9385716532E-010.9385716532E-010.9385716532E-010.9385716532E-010.9385716535E-010.9385716535E-010.9385716533E-010.9385716533E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716529E-010.9385716529E-010.9385716529E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.82072731467941 -5.8207273146794103 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82159061359821 -5.8215906135982003 0 -5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668503 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668503 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 1.4e-14 2.1e+00 -0.71042952969308004 -0.71042952969308004 0 -0.71042952969309-0.71042952969308-0.71042952969309-0.71042952969307-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008787-131.08636939008764-131.08636939008781-131.08636939008764-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008778DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 6.5e-16 4.0e+01 -131.07999691054360 -131.0799969105436 0 -131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054351-131.07999691054363-131.07999691054351-131.07999691054360-131.07999691054363-131.07999691054363-131.07999691054360-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054354-131.07999691054363-131.07999691054363DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 4.3e-16 4.0e+00 -131.07520911566399 -131.07520911566402 0 -131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566405-131.07520911566402-131.07520911566402-131.07520911566405-131.07520911566397-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566402DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 6.5e-16 5.0e+00 -131.07520911521166 -131.07520911521172 0 -131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521172-131.07520911521175-131.07520911521172-131.07520911521172-131.07520911521169-131.07520911521178-131.07520911521172-131.07520911521163-131.07520911521178-131.07520911521181-131.07520911521172-131.07520911521172-131.07520911521172-131.07520911521172DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008787-131.08636939008764-131.08636939008781-131.08636939008764-131.08636939008787-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008778DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 2.2e-15 1.0e+00 -4.86560729572791 -4.8656072957279104 0 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572790-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 8.8e-16 1.0e+01 -10.063582034753917 -10.06358203475393 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611632954554 -4.0861163295455496 0 -4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611630192434 -4.08611630192435 0 -4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08519715577319 -4.0851971557731899 0 -4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 1.0e-12 1.1e-15 1.0e+02 -32.71070364300181 -32.710703643009168 0 -32.71070364300918-32.71070364300913-32.71070364300918-32.71070364300917-32.71070364300917-32.71070364300913-32.71070364300917-32.71070364300913-32.71070364300918-32.71070364300919-32.71070364300917-32.71070364300915-32.71070364300916-32.71070364300918-32.71070364300917-32.71070364300918-32.71070364300915-32.71070364300918-32.71070364300918DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 1.0e-12 2.2e-16 1.0e+02 -32.71070076837719 -32.71070076838452 0 -32.71070076838452-32.71070076838451-32.71070076838452-32.71070076838451-32.71070076838451-32.71070076838451-32.71070076838453-32.71070076838451-32.71070076838453-32.71070076838452-32.71070076838453-32.71070076838452-32.71070076838452-32.71070076838453-32.71070076838452-32.71070076838452-32.71070076838453-32.71070076838452-32.71070076838452DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08511848831209 -4.0851184883129399 0 -4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294-4.08511848831294DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952947293 0.23499952947293001 0 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 7.6e-15 5.0e+03 -3.91584441338064 -3.9158444133806398 0 -3.91584441338065-3.91584441338064-3.91584441338065-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 1.4e-15 1.0e+00 -13.76936383448730 -13.76936383448731 0 -13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448730-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 6.5e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270704 0 -5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080944003 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 6.9e-15 3.0e+00 -5.75087369849484 -5.7508736984948596 0 -5.75087369849484-5.75087369849484-5.75087369849484-5.75087369849487-5.75087369849487-5.75087369849489-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849486-5.75087369849488-5.75087369849490-5.75087369849485-5.75087369849485-5.75087369849486-5.75087369849488-5.75087369849486-5.75087369849488-5.75087369849489DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 8.6e-15 6.0e+00 -5.75463063389089 -5.7546306338909696 0 -5.75463063389097-5.75463063389097-5.75463063389097-5.75463063389095-5.75463063389095-5.75463063389100-5.75463063389101-5.75463063389100-5.75463063389101-5.75463063389097-5.75463063389095-5.75463063389092-5.75463063389098-5.75463063389095-5.75463063389094-5.75463063389096-5.75463063389096-5.75463063389097-5.75463063389095DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 5.2e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657273-5.75817760657274-5.75817760657273-5.75817760657272-5.75817760657272-5.75817760657272-5.75817760657269-5.75817760657272-5.75817760657269-5.75817760657271-5.75817760657274-5.75817760657273-5.75817760657270-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657271-5.75817760657272-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.60300975790435 -5.6030097579043501 0 -5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.74238713882779 -5.7423871388277901 0 -5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882778-5.74238713882780-5.74238713882778-5.74238713882780-5.74238713882780-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.71482283252281 -5.7148228325228096 0 -5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252280-5.71482283252282-5.71482283252280-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252280-5.71482283252280-5.71482283252281-5.71482283252280DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607777-5.72519022607779-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.75087391751536 0 -5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105759-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75463073188988 -5.7546307318898799 0 -5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 3.0e-15 1.0e+05 -130.55701170331295 -130.55701160134802 0 -130.55701160134805-130.55701160134777-130.55701160134805-130.55701160134802-130.55701160134805-130.55701160134763-130.55701160134802-130.55701160134763-130.55701160134808-130.55701160134811-130.55701160134805-130.55701160134777-130.55701160134799-130.55701160134799-130.55701160134802-130.55701160134799-130.55701160134765-130.55701160134805-130.55701160134802DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 3.5e-15 3.0e+05 -130.54671503307517 -130.54671489579786 0 -130.54671489579786-130.54671489579823-130.54671489579783-130.54671489579786-130.54671489579786-130.54671489579826-130.54671489579789-130.54671489579832-130.54671489579781-130.54671489579783-130.54671489579783-130.54671489579820-130.54671489579789-130.54671489579783-130.54671489579781-130.54671489579783-130.54671489579826-130.54671489579781-130.54671489579781DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 8.7e-16 1.0e+06 -130.53135429262704 -130.53135445145833 0 -130.53135445145824-130.53135445145833-130.53135445145830-130.53135445145836-130.53135445145830-130.53135445145830-130.53135445145838-130.53135445145844-130.53135445145830-130.53135445145833-130.53135445145827-130.53135445145830-130.53135445145836-130.53135445145833-130.53135445145836-130.53135445145838-130.53135445145836-130.53135445145824-130.53135445145830DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 1.5e-15 1.0e+05 -130.55701256002578 -130.55701245809587 0 -130.55701245809593-130.55701245809570-130.55701245809581-130.55701245809593-130.55701245809587-130.55701245809578-130.55701245809593-130.55701245809570-130.55701245809587-130.55701245809587-130.55701245809598-130.55701245809567-130.55701245809587-130.55701245809593-130.55701245809593-130.55701245809590-130.55701245809578-130.55701245809587-130.55701245809593DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 3.0e-15 1.0e+05 -130.55701170331295 -130.55701160134802 0 -130.55701160134805-130.55701160134777-130.55701160134805-130.55701160134802-130.55701160134805-130.55701160134763-130.55701160134805-130.55701160134763-130.55701160134805-130.55701160134799-130.55701160134805-130.55701160134777-130.55701160134799-130.55701160134799-130.55701160134802-130.55701160134799-130.55701160134765-130.55701160134805-130.55701160134802DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.4e-15 4.0e+05 -131.25337238175840 -131.25337252595804 0 -131.25337252595810-131.25337252595818-131.25337252595821-131.25337252595793-131.25337252595827-131.25337252595787-131.25337252595801-131.25337252595773-131.25337252595807-131.25337252595799-131.25337252595813-131.25337252595784-131.25337252595824-131.25337252595796-131.25337252595799-131.25337252595804-131.25337252595824-131.25337252595801-131.25337252595804DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 1.3e-15 1.0e+06 -131.26536731088510 -131.26536755467671 0 -131.26536755467674-131.26536755467654-131.26536755467677-131.26536755467671-131.26536755467671-131.26536755467666-131.26536755467666-131.26536755467666-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467660-131.26536755467666-131.26536755467671-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467671DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.77763673429416 -130.77763634728421 0 -130.77763634728419-130.77763634728399-130.77763634728421-130.77763634728421-130.77763634728421-130.77763634728407-130.77763634728427-130.77763634728410-130.77763634728424-130.77763634728424-130.77763634728427-130.77763634728404-130.77763634728413-130.77763634728424-130.77763634728419-130.77763634728424-130.77763634728404-130.77763634728424-130.77763634728424DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 8.6e-16 8.0e+05 -131.68099551186123 -131.68099550861828 0 -131.68099550861828-131.68099550861822-131.68099550861834-131.68099550861828-131.68099550861831-131.68099550861828-131.68099550861839-131.68099550861828-131.68099550861839-131.68099550861837-131.68099550861831-131.68099550861820-131.68099550861839-131.68099550861825-131.68099550861831-131.68099550861837-131.68099550861825-131.68099550861828-131.68099550861828DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 1.3e-15 8.0e+05 -131.33465952358338 -131.3346589412302 0 -131.33465894123020-131.33465894123003-131.33465894123023-131.33465894123015-131.33465894123023-131.33465894123006-131.33465894123023-131.33465894123003-131.33465894123020-131.33465894123023-131.33465894123020-131.33465894123015-131.33465894123023-131.33465894123026-131.33465894123017-131.33465894123023-131.33465894123009-131.33465894123017-131.33465894123017DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 2.2e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485661-130.41378131485681-130.41378131485661-130.41378131485652-130.41378131485652-130.41378131485672-130.41378131485655-130.41378131485672-130.41378131485655-130.41378131485652-130.41378131485652-130.41378131485681-130.41378131485664-130.41378131485652-130.41378131485655-130.41378131485649-130.41378131485683-130.41378131485652-130.41378131485652DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 1.1e-15 3.0e+05 -130.55609410509899 -130.55609411129305 0 -130.55609411129305-130.55609411129319-130.55609411129305-130.55609411129311-130.55609411129305-130.55609411129308-130.55609411129302-130.55609411129311-130.55609411129302-130.55609411129311-130.55609411129305-130.55609411129319-130.55609411129305-130.55609411129302-130.55609411129302-130.55609411129305-130.55609411129319-130.55609411129302-130.55609411129308DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 2.2e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485661-130.41378131485681-130.41378131485661-130.41378131485652-130.41378131485652-130.41378131485672-130.41378131485652-130.41378131485672-130.41378131485658-130.41378131485652-130.41378131485652-130.41378131485681-130.41378131485664-130.41378131485652-130.41378131485655-130.41378131485649-130.41378131485683-130.41378131485652-130.41378131485652DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 2.4e-15 4.0e+05 -130.75835628011220 -130.75835613183926 0 -130.75835613183935-130.75835613183955-130.75835613183935-130.75835613183926-130.75835613183926-130.75835613183946-130.75835613183926-130.75835613183946-130.75835613183926-130.75835613183926-130.75835613183926-130.75835613183955-130.75835613183938-130.75835613183926-130.75835613183929-130.75835613183921-130.75835613183958-130.75835613183924-130.75835613183924DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 1.3e-15 3.0e+05 -130.76542980403056 -130.7654298486668 0 -130.76542984866686-130.76542984866680-130.76542984866677-130.76542984866680-130.76542984866677-130.76542984866680-130.76542984866680-130.76542984866688-130.76542984866688-130.76542984866680-130.76542984866683-130.76542984866680-130.76542984866663-130.76542984866683-130.76542984866677-130.76542984866686-130.76542984866666-130.76542984866683-130.76542984866683DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587385-12.22963138587384-12.22963138587385-12.22963138587384-12.22963138587385-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 1.5e-15 5.0e+05 -130.43511524831297 -130.435115249685 0 -130.43511524968497-130.43511524968486-130.43511524968500-130.43511524968503-130.43511524968497-130.43511524968488-130.43511524968508-130.43511524968480-130.43511524968500-130.43511524968503-130.43511524968505-130.43511524968486-130.43511524968514-130.43511524968505-130.43511524968505-130.43511524968500-130.43511524968480-130.43511524968503-130.43511524968503DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.06552855730937 -4.0655285573093698 0 -4.06552855730936-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730936-4.06552855730938-4.06552855730938DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 6.9e-15 4.0e+00 -5.75878702495205 -5.7587870249520901 0 -5.75878702495206-5.75878702495206-5.75878702495206-5.75878702495210-5.75878702495210-5.75878702495210-5.75878702495205-5.75878702495210-5.75878702495205-5.75878702495210-5.75878702495209-5.75878702495211-5.75878702495208-5.75878702495208-5.75878702495206-5.75878702495210-5.75878702495208-5.75878702495209-5.75878702495210DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392664500002 0 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970800004 0 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.14137181196 0 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.183162315 0 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890199997 0 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.41706633417099997 0 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402447999999 0 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492949900001 0 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.08299222629 0 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181169600001 0 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106377699999 0 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.042787124304000002 0 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.0118778830725 0 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340700002 0 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672622400001 0 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243991600001 0 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455049800007 0 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653028800002 0 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101885400004 0 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 7.5e-12 4.0e+00 0.400621469680E+03 400.62146967899997 0 0.400621469680E+030.400621469680E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 1.0e-11 3.0e+00 0.393987889378E+03 393.98788937799998 0 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311736799999 0 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.03614456435 0 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891018700001 0 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.0263837188 0 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.04188113936 0 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611636700004 0 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914286599999 0 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.04188113933 0 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155385499999 0 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 5.3e-11 1.9e+01 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181224E-020.300193181224E-020.300193181224E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783008 0 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.79512460146 0 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.10790662421 0 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466637500001 0 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.000146091283588 0 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 2.6e-12 1.1e+00 0.757996144597E-04 7.5799614459800001e-05 0 0.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902172499999 0 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0322667243 -0.032266724300000001 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.000237442973528 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116177499996 0 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 7.1e-16 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 1.4e-14 1.5e+00 -1.2447346538555231 -1.2447346538555191 0 -1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855524-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 3.5e-14 5.8e+00 -1.2459294877174329 -1.2459294877174329 0 -1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717476-1.245929487717433-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717405-1.245929487717476-1.245929487717476-1.245929487717461-1.245929487717433-1.245929487717461-1.245929487717461Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 2.3e-15 1.0e+00 -0.425959838400946 -0.42595983840094598 0 -0.425959838400947-0.425959838400947-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.02316361253703 0 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.9e-15 3.0e+00 -1.023163702783028 -1.023163702783028 0 -1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783029-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783033-1.023163702783028-1.023163702783028Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 3.7e-13 5.5e+00 -1.084720514104845 -1.0847205141050149 0 -1.084720514104731-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514104731-1.084720514105129-1.084720514105015-1.084720514105129-1.084720514105015-1.084720514105129-1.084720514105129-1.084720514104788-1.084720514104617-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514104959-1.084720514104959Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114008436802 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 7.9e-14 1.0e+00 -0.44554830102055099 -0.44554830102056903 0 -0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020551-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020535-0.445548301020569-0.445548301020569Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 2.2e-15 1.0e+00 -0.448621623307337 -0.44862162330733701 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 9.3e-16 1.0e+00 -15.287642442896628 -15.287642442896628 0 -15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896642-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 2.7e-16 1.0e+00 6.596674009793624 6.5966740097936256 0 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.596674009793626Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 6.5e-16 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006882.7330602499006882.7330602499006882.733060249900688Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 2.4e-15 1.0e+00 -15.287641646632421 -15.287641646632423 0 -15.287641646632403-15.287641646632457-15.287641646632419-15.287641646632403-15.287641646632423-15.287641646632435-15.287641646632403-15.287641646632460-15.287641646632421-15.287641646632421-15.287641646632421-15.287641646632435-15.287641646632391-15.287641646632434-15.287641646632432-15.287641646632432-15.287641646632435-15.287641646632403-15.287641646632435Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707584016003 0 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611498001995 0 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588952921 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426124670001 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.0010053957720779999 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 8.8e-15 1.0e+00 0.11389003560341 0.11389003560341 0 0.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.113890035603410Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.04640393141 0 -0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 0.0e+00 1.0e+12 0.0000000140 1.4e-08 0 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 2.8e-03 2.2e+00 3.6300000000000001e-08 3.6300000000000001e-08 0 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 0.0e+00 4.0e+11 5.1399999999999997e-08 5.1399999999999997e-08 0 0.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.0000000514Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-14 0.0e+00 1.0e+00 0.0000000017 1.6999999999999999e-09 0 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 4.4e-14 2.0e+00 0.045112873818485999 0.045112873818485999 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184860.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184840.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184860.045112873818486Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp 11 4.0e-13 2.7e-13 1.5e+00 -2.0682219291060728 -2.068221929106187 0 -2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106187-2.068221929106244-2.068221929106187-2.068221929106244-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929105619-2.068221929106187-2.068221929106187-2.068221929106073-2.068221929106130-2.068221929106187-2.068221929106187Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0e+00 6.0e+11 0.0000000326 3.2600000000000001e-08 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 2.6e-15 1.0e+00 -0.386352316921446 -0.386352316921446 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 7.8e-15 1.0e+00 -0.386351982869722 -0.386351982869722 0 -0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869725-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 1.5e-13 4.1e+00 -0.38754686934573401 -0.38754686934574101 0 -0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345726-0.387546869345748-0.387546869345762-0.387546869345748-0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345734-0.387546869345684-0.387546869345762-0.387546869345762-0.387546869345741-0.387546869345719-0.387546869345741-0.387546869345741Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0e+00 1.0e+14 0.0000000107 1.07e-08 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.964925621204285 -0.96492562120428504 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 1.9e-14 2.1e+00 -0.964925621217121 -0.964925621217121 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 5.0e-13 2.0e+00 -1.0264752856214729 -1.026475285621643 0 -1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621700-1.026475285621700-1.026475285621473-1.026475285621132-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621586-1.026475285621643-1.026475285621643Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 0.0e+00 7.0e+11 5.7900000000000002e-08 5.7900000000000002e-08 0 0.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.0000000579Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375664704477E-02 0.0037566470447699999 0 0.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 0.375555760821E-02 0.0037555576082099998 0 0.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-02Fist/regtest-1-4/water_atprop_pme.inp
Fist/regtest-1-4/water_atprop_spme.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-4/water_atprop_spme.inp
Fist/regtest-1-4/water_charge_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 2.5e-12 4.0e+00 -0.396497432806E-03 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039649743280699998 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 0.0e+00 7.0e+02 -0.287254064957E+00 -0.28725406495700001 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 0.0e+00 2.0e+03 -0.286918916536E+00 -0.28691891653599999 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 0.0e+00 5.0e+03 -0.283975150003 -0.283975150003 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00Fist/regtest-10/2gly_mtd_rprmsd.inp
Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.189300330270E-03 -0.00018930033027000001 0 -0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442123700002 0 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991146700001 0 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.6982914564 0 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845577600001 0 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.7676373113 0 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806911799999 0 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01Fist/regtest-10/nh3-meta-1.inp
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 3.4e-11 5.9e+00 0.0064611945330999999 0.0064611945329500001 0 0.646119453310E-020.646119453297E-020.646119453310E-020.646119453317E-020.646119453317E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453316E-020.646119453296E-020.646119453289E-020.646119453293E-020.646119453294E-020.646119453295E-020.646119453295E-020.646119453295E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 3.9e-12 2.1e+00 0.256487807803E-02 0.00256487807803 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 6.5e-12 1.5e+00 0.015294452581499999 0.015294452581399999 0 0.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631007999998 0 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628450100002 0 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719600003 0 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807608299998 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.532133592588E+00 -0.53213359258799997 0 -0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.500113893497E+00 -0.50011389349699997 0 -0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288828600004 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461754099999 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668994500003 0 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365097800002 0 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163530100001 0 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187405399998 0 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106841000002 0 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739771000001 0 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 4.6e-12 2.2e+00 -0.215250233163E-04 -2.15250233163e-05 0 -0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.00113616767819 0 0.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-02Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.00270339895452 0 0.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-02Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.0054902773209900002 0 0.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-02Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218641199999 0 -0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027022900004 0 -0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140235299999 0 -0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652447000004 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 2.6e-07 7.6e+02 -0.1961397953 -0.1961397976 0 -0.1961397856-0.1961398052-0.1961397976-0.1961397898-0.1961397978-0.1961398127-0.1961397912-0.1961398027-0.1961397821-0.1961398059-0.1961398194-0.1961397958-0.1961397926-0.1961397990-0.1961398021-0.1961398067-0.1961397457-0.1961397854-0.1961397684Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.5e-05 5.3e+00 -0.19517552769999999 -0.1951726281 0 -0.1951755534-0.1951755676-0.1951724503-0.1951755500-0.1951724702-0.1951726457-0.1951723566-0.1951724954-0.1951755595-0.1951724069-0.1951727484-0.1951723768-0.1951723595-0.1951724679-0.1951755578-0.1951726281-0.1951755776-0.1951755543-0.1951724138Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996014 0 0.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-02Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.321706670827 0 -0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548901 0 0.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-02Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.000337730329915 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 4.5e-12 1.8e+02 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660599E-020.444220660599E-020.444220660599E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299490099996 0 -0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.433855168086 0 0.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+00Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0119785072 0.0119785072 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130896100001 0 -0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680500001 0 -0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595530800001 0 -0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590252700004 0 -0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590969899996 0 -0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380682999999 0 -0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950937600001 0 -0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 3.1e-09 1.3e+00 -1.68009364663 -1.6800936482 0 -0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009365195E+01-0.168009365195E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364973E+01-0.168009365195E+01-0.168009365195E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 2.9e-09 2.8e+00 -1.68087079556 -1.6808707977799999 0 -0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087080078E+01-0.168087080078E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079968E+01-0.168087080078E+01-0.168087080078E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.13809394398007099 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 0.0e+00 1.0e+00 3.217393655177664 3.2173936551776641 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 0.0e+00 1.0e+00 2.580760859555949 2.5807608595559488 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.0153983716098 0 -0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.030606737356600001 0 -0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 1.4e-12 2.1e+00 0.705966204146E-03 0.00070596620414599995 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-03Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.0012567195124500001 0 0.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-02Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083133500002 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-02Fist/regtest-12/water_3_dist_inter.inp
Fist/regtest-12/water_3_dist_inter2.inp 2 1.0e-11 6.6e-12 1.5e+00 -0.00015041643107799999 -0.00015041643107799999 0 -0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629578800001 0 0.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-02Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 6.9e-12 1.0e+00 -0.145189973904E-03 -0.00014518997390299999 0 -0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.0038566181033000001 0 0.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-02Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240800001 0 -0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.0011344775683 0 0.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-02Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 1.1e-09 1.8e+00 -6.4367113013499999 -6.43671130284 0 -0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671130873E+01-0.643671130873E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130898E+01-0.643671130873E+01-0.643671130873E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.344430914415782 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886709969301 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721198355301 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.036554090374404997 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879801888003 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.105177118522E+02 -10.5177118522 0 -0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286209000002 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 6.8e-16 1.0e+00 1.313453412771051 1.313453412771052 0 1.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.015367750775911 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226203899999 0 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225134300001 0 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 1.2e-11 1.7e+00 -0.170320310331E+00 -0.17032031033100001 0 -0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237555799999 0 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.174623742212 0 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.11636536623e-07 0 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.734695738723E+00 0.73469573872299998 0 0.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 0.0e+00 1.0e+00 3.691532536434223 3.6915325364342229 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.00353494165664 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 1.0e-15 1.0e+00 17.200199874623529 17.200199874623529 0 17.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462352917.20019987462351517.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462352517.20019987462351117.20019987462351817.20019987462352917.20019987462352917.20019987462352917.20019987462351517.20019987462352917.200199874623529Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294573800003 0 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694615199999 0 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.00465541396806 0 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.00466434098306 0 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565791900001 0 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.000190599068492 -0.000190599068492 0 -0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905564000001 0 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009315100004 0 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 5.7e-11 3.5e+00 -0.0075284445289499997 -0.0075284445289099996 0 -0.752844452914E-02-0.752844452934E-02-0.752844452907E-02-0.752844452926E-02-0.752844452887E-02-0.752844452895E-02-0.752844452875E-02-0.752844452875E-02-0.752844452889E-02-0.752844452899E-02-0.752844452900E-02-0.752844452891E-02-0.752844452889E-02-0.752844452923E-02-0.752844452899E-02-0.752844452868E-02-0.752844452877E-02-0.752844452866E-02-0.752844452851E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 2.7e-10 3.0e+00 -0.0087614863493099999 -0.0087614863503199993 0 -0.876148634838E-02-0.876148635023E-02-0.876148634921E-02-0.876148634801E-02-0.876148634829E-02-0.876148635069E-02-0.876148635134E-02-0.876148635032E-02-0.876148635043E-02-0.876148635026E-02-0.876148635090E-02-0.876148634838E-02-0.876148635026E-02-0.876148635056E-02-0.876148635041E-02-0.876148635074E-02-0.876148635267E-02-0.876148635060E-02-0.876148635002E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 5.1e-12 2.0e+00 -0.0098079474489199993 -0.0098079474489100003 0 -0.980794744895E-02-0.980794744891E-02-0.980794744889E-02-0.980794744896E-02-0.980794744896E-02-0.980794744892E-02-0.980794744894E-02-0.980794744893E-02-0.980794744891E-02-0.980794744893E-02-0.980794744890E-02-0.980794744891E-02-0.980794744889E-02-0.980794744893E-02-0.980794744889E-02-0.980794744893E-02-0.980794744891E-02-0.980794744891E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 3.6e-12 2.8e+00 -0.827793953456E-02 -0.0082779395345499995 0 -0.827793953455E-02-0.827793953454E-02-0.827793953455E-02-0.827793953456E-02-0.827793953454E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953457E-02-0.827793953455E-02-0.827793953457E-02-0.827793953458E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 3.1e-12 3.3e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933340E-02-0.975271933339E-02-0.975271933340E-02-0.975271933341E-02-0.975271933341E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933344E-02-0.975271933341E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933340E-02-0.975271933343E-02-0.975271933345E-02-0.975271933345E-02-0.975271933343E-02-0.975271933344E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490569500001 0 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655256300003 0 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916286200005 0 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338180999996 0 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129400001 0 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319846799998 0 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388539199998 0 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 1.2e-12 4.0e+00 -8.0220274432699995E-05 -8.0220274432600005e-05 0 -0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422264799999 0 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970100002 0 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955401100005 0 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 1.7e-12 1.8e+00 -0.58993480332299997 -0.58993480332299997 0 -0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.595881653299 0 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302688800002 0 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393580400002 0 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.3e-03 1.7e+00 1.9802000000000001e-06 1.9784e-06 0 0.00000197810.00000198270.00000197820.00000197840.00000197840.00000198240.00000197830.00000198300.00000197810.00000197840.00000197830.00000198180.00000197990.00000197840.00000197790.00000197750.00000198300.00000197800.0000019777Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 1.1e-15 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533377-0.917699614533377Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962242499999 0 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 7.2e-10 1.4e+00 -7.7442661855899999 -7.7442661855899999 0 -0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618540E+01-0.774426618540E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618698E+01-0.774426618540E+01-0.774426618540E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 4.0e-10 2.3e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809999568E+01-0.642809999568E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999719E+01-0.642809999568E+01-0.642809999568E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 7.8e-06 6.4e+02 -0.3582893449 -0.3565466437 0 -0.3565466437-0.3565466437-0.3565466437-0.3565466437-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565438606-0.3565462798-0.3565462798-0.3565467611-0.3565467611-0.3565467611-0.3565467611Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187527999995 0 -0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380700005 0 -0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1257394724 -0.1257394724 0 -0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300854 -0.1185300854 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732794100001 0 -0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855427200002 0 -0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.494799779 0 -0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260800975099 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499182000004 0 -0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783658499997 0 -0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611086518001 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 2.935980450547099 2.935980450547099 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557124380005 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.0112600280917 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903468200002 0 -0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.612567635316 -0.612567635316 0 -0.612567635316E+00-0.612567635317E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635317E+00-0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660699998 0 -0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.61256754941299996 -0.61256754941299996 0 -0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246004299999 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497103399999 0 -0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402252400001 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.5520435455 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276716799999 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685787500001 0 -0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090807800003 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00 Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.1e-02 2.6e+00 0.00104137484729 0.0010431261392400001 0 0.104312613924E-020.104312613924E-020.104312613924E-020.104312613924E-020.104312613924E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103330417345E-020.104902138757E-020.104312613924E-02 Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800799999 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02 Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.000200251478411 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03 Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 4.3e-12 2.1e+00 0.232271778520E-03 0.00023227177852 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778519E-03 Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 1.3e-12 2.3e+00 0.769155421056E-03 0.00076915542105599995 0 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-03 Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159573400001 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00 Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.16122823967300001 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00 Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995563300001 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00 Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744511900002 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01 Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.0e+00 1.0e+04 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03 Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.0e+00 1.0e+04 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-03 Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-02 Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0e+00 7.0e+04 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-01 Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-02 Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 0.0e+00 4.0e+05 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-02 Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.0e+00 3.0e+04 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01 Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0e+00 3.0e+05 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-02 Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469051600001 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02 Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217452499999 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01 Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 2.8e-16 7.0e+04 -25.423499443424980 -25.423499443424973 0 -25.423499443424969-25.423499443424980-25.423499443424969-25.423499443424969-25.423499443424969-25.423499443424980-25.423499443424969-25.423499443424973-25.423499443424973-25.423499443424976-25.423499443424980-25.423499443424976 Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420100001 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01 Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912402300003 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02 Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.103662033913 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00 Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822600100003 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03 Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 1.0e-12 3.8e+00 0.0095586840152099995 0.0095586840152099995 0 0.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-02 Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716694000001 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01 Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 1.3e-10 5.4e+00 0.014663352649999999 0.014663352649999999 0 0.146633526500E-010.146633526504E-010.146633526500E-010.146633526507E-010.146633526507E-010.146633526491E-010.146633526494E-010.146633526491E-010.146633526494E-010.146633526481E-010.146633526487E-010.146633526513E-01 Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 0.276479131856E-02 0.0027647913185599999 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02 Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437219000002 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02 Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288 Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306 Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813 Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820 Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.0e+00 6.0e+02 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-01 Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 4.6e-06 2.2e+02 1503.8296069999999 1503.829782 0 1503.8275651503.8257681503.8295141503.8263871503.8340791503.8297821503.8303551503.8228411503.8304251503.8309551503.8248801503.8332281503.8315121503.8309001503.8290981503.8287191503.8301411503.8296871503.831186Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 9.3e-09 2.2e+00 1721.1518249999999 1721.1518249999999 0 1721.1518311721.1518341721.1518251721.1518331721.1518161721.1518251721.1518251721.1518411721.1518231721.1518231721.1518361721.1518181721.1518211721.1518231721.1518271721.1518281721.1518261721.1518261721.151822Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.154489 1434.154489 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504999 1720.504999 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.156631 1434.1566310000001 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504985 1720.504985 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.506967 1720.506967 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 0.005710 0.0057099999999999998 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 0.0e+00 1.0e+00 -37.593284 -37.593283999999997 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_mode_sel.inp 18 2.0e-05 1.0e+00 2.0e-05 3370.329819 1 3370.3298193370.3251463370.3298193370.3298193370.3298193370.3251463370.3298193370.3251463370.3298193370.3298193370.3298193370.3251460.1876113370.3298193370.3298193370.3298193370.3251463370.3298193370.329819Fist/regtest-5-vib/wat_mode_sel.inp
Fist/regtest-5-vib/wat_mode_sel_range.inp 18 7.0e-08 2.4e+02 2.9e-10 7.1623150000000004 6 7.1623151736.7185347.1623157.1623157.1623151736.7185347.1623151736.7185347.1623157.1623157.1623151736.71853427.6855507.1623157.1623157.1623151736.7185347.1623157.162315Fist/regtest-5-vib/wat_mode_sel_range.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573611100001 0 -0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.0398739829 0 0.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+02Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168188099999 0 -0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 0.0e+00 2.0e+03 -123.302841454 -123.302841454 0 -0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.0e+00 4.0e+03 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995417000001 0 -0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490500001 0 0.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+00Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794986800003 0 -0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 9.1e-12 1.1e+01 0.21873884825500001 0.21873884825699999 0 0.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278615800002 0 -0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.767 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 0.0e+00 1.0e+12 443.013 443.01299999999998 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183700943310E-02 0.0018370094331 0 0.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-02Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.0111390529409 0 -0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561168100003 0 -0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337906100001 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396552699999 0 -0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.6877513078599999 0 -0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794484600001 0 -0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937361699998 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849400002 0 -0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 1.7e-11 1.8e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868472E-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.0559829150856 0 -0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.075739572366600005 -0.075739572366600005 0 -0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262339799997 0 -0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.0138487875314 0 -0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389056300002 0 -0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.000123695356882 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681704499999 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.396688628991E-02 0.0039668862899099998 0 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 0.367836190353E-03 0.00036783619035299998 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 1111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.774510363915E+02 -77.451036391499997 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996356-77.461096471996399-77.461096471996328-77.461096471996356-77.461096471996299-77.461096471996385-77.461096471996356-77.461096471996413-77.461096471996314-77.461096471996328-77.461096471996314-77.461096471996385-77.461096471995660-77.461096471996356-77.461096471996356-77.461096471996356-77.461096471996328-77.461096471996356-77.461096471996356Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996356-77.461096471996456-77.461096471996342-77.461096471996356-77.461096471996314-77.461096471996385-77.461096471996356-77.461096471996342-77.461096471996356-77.461096471996328-77.461096471996328-77.461096471996385-77.461096471995660-77.461096471996356-77.461096471996342-77.461096471996356-77.461096471996285-77.461096471996356-77.461096471996356Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.461096471996385 -77.461096471996385 0 -77.461096471996385-77.461096471996399-77.461096471996470-77.461096471996385-77.461096471996399-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996356-77.461096471996470-77.461096471996413-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996328-77.461096471996370-77.461096471996342-77.461096471996385-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 8.1e-15 1.0e+00 -77.461096471996257 -77.461096471996271 0 -77.461096471996242-77.461096471996399-77.461096471996257-77.461096471996242-77.461096471996257-77.461096471996385-77.461096471996242-77.461096471996356-77.461096471996271-77.461096471996271-77.461096471996257-77.461096471996385-77.461096471995646-77.461096471996299-77.461096471996285-77.461096471996299-77.461096471996370-77.461096471996242-77.461096471996314Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 3.2e-14 1.3e+00 -77.461096482422832 -77.461096482422832 0 -77.461096482422874-77.461096482420359-77.461096482422832-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482422874-77.461096482420373-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482420359-77.461096482424367-77.461096482422832-77.461096482422846-77.461096482422860-77.461096482420359-77.461096482422874-77.461096482422832Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
Fist/regtest-7-1/UO2-4x4x4-autofit.inp 11 1.0e-12 2.8e-13 3.6e+00 -948.24095020004961 -948.24095020001869 0 -948.240950199941381-948.240950200274710-948.240950200026873-948.240950199946383-948.240950200018688-948.240950200173302-948.240950199934105-948.240950200240150-948.240950200075076-948.240950199914096-948.240950199913186-948.240950200148291-948.240950199950930-948.240950200031421-948.240950200020052-948.240950199976396-948.240950200281077-948.240950200010047-948.240950200016414Fist/regtest-7-1/UO2-4x4x4-autofit.inp
Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.6e+00 6.5e-01 4.6877e-06 2.4837e-06 5 0.00000248370.00001368520.00000222880.00000248370.00000225720.00001368510.00000245540.00001325300.00000232330.00000225720.00000222890.00001371320.00000480110.00000259770.00000241910.00000254190.00001392800.00000247430.0000025976Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
Fist/regtest-7-1/uo2_nvt-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148187064345E+02 -14.818706434499999 0 -0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02Fist/regtest-7-1/uo2_nvt-1.inp
Fist/regtest-7-1/uo2_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148123953364E+02 -14.8123953364 0 -0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02Fist/regtest-7-1/uo2_nvt.inp
Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.400382176035E+00 -0.40038217603499998 0 -0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00Fist/regtest-7-1/uo2_nvt_0.inp
Fist/regtest-7-1/uo2_nvt_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.709095213213E+01 -7.09095213213 0 -0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01Fist/regtest-7-1/uo2_nvt_1.inp
Fist/regtest-7-1/uo2_nvt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708697516574E+01 -7.0869751657400002 0 -0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01Fist/regtest-7-1/uo2_nvt_2.inp
Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707933127356E+01 -7.0793312735600002 0 -0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01Fist/regtest-7-1/uo2_nvt_3.inp
Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708325654905E+01 -7.0832565490499997 0 -0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01Fist/regtest-7-1/uo2_nvt_4.inp
Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520483143E+03 -118.52048314300001 0 -0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03Fist/regtest-7-1/uo2_shell_npe_1.inp
Fist/regtest-7-1/uo2_shell_npe_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483192177E+03 -118.48319217700001 0 -0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03Fist/regtest-7-1/uo2_shell_npe_2.inp
Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118447611436E+03 -118.447611436 0 -0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03Fist/regtest-7-1/uo2_shell_npe_2res.inp
Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512674801E+03 -118.512674801 0 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03Fist/regtest-7-1/uo2_shell_npe_3.inp
Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512945670E+03 -118.51294566999999 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118481755547E+03 -118.48175554700001 0 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327382399999 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480543474E+03 -118.480543474 0 -0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118068236454E+03 -118.068236454 0 -0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118500766505E+03 -118.500766505 0 -0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.264970082 0 -0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.998080269 0 -0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.479980258 0 -0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.47460175000001 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.520798627 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.497693908 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117674397581E+03 -117.67439758099999 0 -0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118527186788E+03 -118.52718678799999 0 -0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118486599707E+03 -118.486599707 0 -0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118528714746E+03 -118.52871474600001 0 -0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118525319398E+03 -118.52531939799999 0 -0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482304333E+03 -118.482304333 0 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118452233677E+03 -118.452233677 0 -0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456366184E+03 -118.456366184 0 -0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118475372005E+03 -118.475372005 0 -0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118434129293E+03 -118.434129293 0 -0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shnose.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.480159371 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482609833E+03 -118.482609833 0 -0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456979583E+03 -118.45697958300001 0 -0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp
Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.480159371 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp
Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118439337147E+03 -118.439337147 0 -0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp
Fist/regtest-7-1/uo2_shell_nvt_tkind.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt_tkind.inp
Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.426819124310725 -77.426819124310711 0 -77.426819124310725-77.426819124310782-77.426819124310711-77.426819124310725-77.426819124310711-77.426819124310668-77.426819124310725-77.426819124310782-77.426819124310711-77.426819124310697-77.426819124310711-77.426819124310668 Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.401272663672373 -77.401272663672387 0 -77.401272663672373-77.401272663672387-77.401272663672373-77.401272663672373-77.401272663672373-77.401272663672458-77.401272663672387-77.401272663672444-77.401272663672373-77.401272663672387-77.401272663672387-77.401272663672458 Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp 11 1.0e-14 3.1e-15 1.0e+00 -77.384190547741795 -77.384190547741824 0 -77.384190547741795-77.384190547742037-77.384190547741824-77.384190547741824-77.384190547741852-77.384190547742051-77.384190547741795-77.384190547742037-77.384190547741824-77.384190547741809-77.384190547741824-77.384190547742065 Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.496049328333186 -118.49604932833319 0 -118.496049328333186-118.496049328333413-118.496049328333186-118.496049328333186-118.496049328333129-118.496049328333356-118.496049328333299-118.496049328333470-118.496049328333243-118.496049328333129-118.496049328333129-118.496049328333470 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.466826928839851 -118.46682692883988 0 -118.466826928839907-118.466826928839879-118.466826928839851-118.466826928839907-118.466826928839907-118.466826928839765-118.466826928839964-118.466826928839765-118.466826928839907-118.466826928839851-118.466826928839851-118.466826928839765 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.436664461699593 -118.43666446169959 0 -118.436664461699593-118.436664461699309-118.436664461699536-118.436664461699593-118.436664461699593-118.436664461699365-118.436664461699650-118.436664461699365-118.436664461699536-118.436664461699593-118.436664461699593-118.436664461699365 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.419916184934948 -118.41991618493495 0 -118.419916184935005-118.419916184934863-118.419916184935005-118.419916184934948-118.419916184934948-118.419916184934863-118.419916184934948-118.419916184934863-118.419916184935005-118.419916184935005-118.419916184935005-118.419916184934806 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp 11 9.0e-10 3.5e-10 2.6e+00 -118.42118409576369 -118.42118413735881 0 -118.421184137358807-118.421184095763579-118.421184137358978-118.421184137358864-118.421184137358921-118.421184095763522-118.421184137358807-118.421184095763465-118.421184137358864-118.421184137358864-118.421184137358864-118.421184095763522 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp 11 3.0e-09 4.3e-10 6.9e+00 -118.43760091155949 -118.43760096278805 0 -118.437600962788053-118.437600911559372-118.437600962788167-118.437600962788167-118.437600962788167-118.437600911559429-118.437600962788053-118.437600911559315-118.437600962788110-118.437600962788224-118.437600962788167-118.437600911559542 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp 11 4.0e-09 2.2e-09 1.8e+00 -118.4369699187377 -118.43696991873776 0 -118.436969918737987-118.436969662520738-118.436969918737759-118.436969918737930-118.436969918737873-118.436969662520795-118.436969918737930-118.436969662520795-118.436969918737816-118.436969918737759-118.436969918737816-118.436969662520909 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp 11 5.0e-09 2.5e-09 2.0e+00 -118.44029788929353 -118.44029818395813 0 -118.440298183958134-118.440297889293419-118.440298183958191-118.440298183958248-118.440298183958191-118.440297889293475-118.440298183958191-118.440297889293532-118.440298183958134-118.440298183958134-118.440298183958078-118.440297889293419 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.496049653055763 -118.49604965305574 0 -118.496049653055763-118.496049653055735-118.496049653055820-118.496049653055707-118.496049653055707-118.496049653055678-118.496049653055763-118.496049653055792-118.496049653055707-118.496049653055707-118.496049653055763-118.496049653055621 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0e-14 1.7e-15 1.0e+00 -118.466826735735538 -118.46682673573554 0 -118.466826735735538-118.466826735735452-118.466826735735538-118.466826735735538-118.466826735735538-118.466826735735452-118.466826735735538-118.466826735735395-118.466826735735481-118.466826735735538-118.466826735735538-118.466826735735339 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 1.9e-15 1.0e+00 -118.436663515106090 -118.43666351510603 0 -118.436663515106034-118.436663515106147-118.436663515105948-118.436663515105977-118.436663515105977-118.436663515106147-118.436663515106034-118.436663515106261-118.436663515106034-118.436663515105977-118.436663515106034-118.436663515106147 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.419914424522517 -118.41991442452257 0 -118.419914424522517-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522631-118.419914424522517-118.419914424522517-118.419914424522517-118.419914424522688 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.447361627232752 -77.447361627232752 0 -77.447361627232752-77.447361627232695-77.447361627232738-77.447361627232766-77.447361627232752-77.447361627232709-77.447361627232780-77.447361627232695-77.447361627232752-77.447361627232752-77.447361627232794-77.447361627232652 Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0e-14 3.7e-15 1.0e+00 -77.423550550309457 -77.423550550309486 0 -77.423550550309471-77.423550550309713-77.423550550309457-77.423550550309457-77.423550550309471-77.423550550309713-77.423550550309486-77.423550550309727-77.423550550309486-77.423550550309486-77.423550550309471-77.423550550309770 Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.496676418722132 -118.49667641872222 0 -118.496676418722132-118.496676418722217-118.496676418722188-118.496676418722188-118.496676418722302-118.496676418722330-118.496676418722075-118.496676418722330-118.496676418722132-118.496676418722302-118.496676418722245-118.496676418722501 Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0e-14 4.3e-15 1.0e+00 -118.46820095021982 -118.46820095021997 0 -118.468200950220023-118.468200950219682-118.468200950219966-118.468200950220080-118.468200950219966-118.468200950219511-118.468200950220080-118.468200950219625-118.468200950219966-118.468200950220080-118.468200950219966-118.468200950219455 Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455303-77.451043466455289-77.451043466455317-77.451043466455303-77.451043466455289-77.451043466455232-77.451043466455303-77.451043466455260-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455232 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.422933585101291 -77.422933585101319 0 -77.422933585101319-77.422933585101390-77.422933585101305-77.422933585101319-77.422933585101276-77.422933585101347-77.422933585101319-77.422933585101376-77.422933585101291-77.422933585101305-77.422933585101305-77.422933585101390 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0e-14 2.6e-15 1.0e+00 -118.508379553618425 -118.50837955361837 0 -118.508379553618425-118.508379553618113-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618170-118.508379553618425-118.508379553618056-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618170 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 4.3e-15 1.0e+00 -118.506726020459837 -118.50672602045984 0 -118.506726020459780-118.506726020460064-118.506726020459837-118.506726020459780-118.506726020459837-118.506726020460349-118.506726020459837-118.506726020460178-118.506726020459837-118.506726020459837-118.506726020459837-118.506726020460349 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0e-14 2.0e-15 1.0e+00 -77.451036422535751 -77.451036422535751 0 -77.451036422535751-77.451036422535893-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0e-14 5.5e-16 1.0e+00 -77.426818554410275 -77.426818554410275 0 -77.426818554410275-77.426818554410275-77.426818554410275-77.426818554410275-77.426818554410289-77.426818554410247-77.426818554410275-77.426818554410318-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410247 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.401271299843842 -77.401271299843842 0 -77.401271299843842-77.401271299843856-77.401271299843842-77.401271299843827-77.401271299843842-77.401271299843870-77.401271299843827-77.401271299843870-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843870 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.384189078997920 -77.384189078997906 0 -77.384189078997920-77.384189078997849-77.384189078997906-77.384189078997935-77.384189078997920-77.384189078997878-77.384189078997920-77.384189078997878-77.384189078997906-77.384189078997920-77.384189078997920-77.384189078997892 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 3.1e-14 1.6e+01 -77.223324647986928 -77.22332464798707 0 -77.223324647984981-77.223324647984967-77.223324647984981-77.223324647987056-77.223324647987070-77.223324647988377-77.223324647988434-77.223324647988449-77.223324647988449-77.223324647988449-77.223324647988434-77.223324647984697 Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 1.8e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 3.4e-14 2.1e+00 -77.461096482422946 -77.46109648242296 0 -77.461096482423017-77.461096482420359-77.461096482422946-77.461096482423017-77.461096482422946-77.461096482420359-77.461096482423017-77.461096482420373-77.461096482422974-77.461096482422960-77.461096482422974-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.5e-14 2.7e+00 -118.53015882785337 -118.53015882785371 0 -118.530158827853711-118.530158827845327-118.530158827853768-118.530158827853711-118.530158827853768-118.530158827844872-118.530158827853768-118.530158827845099-118.530158827853825-118.530158827853882-118.530158827853938-118.530158827844815 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp 11 1.0e-11 3.6e-14 2.8e+02 -118.530158827850585 -118.53015882785166 0 -118.530158827851665-118.530158827849306-118.530158827850244-118.530158827851665-118.530158827852404-118.530158827851864-118.530158827851153-118.530158827855558-118.530158827849164-118.530158827848766-118.530158827847401-118.530158827851977 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3.0e-14 5.0e-15 3.0e+00 -118.530158827854791 -118.53015882785488 0 -118.530158827854677-118.530158827855189-118.530158827854621-118.530158827854791-118.530158827854649-118.530158827855246-118.530158827854791-118.530158827855018-118.530158827854962-118.530158827854876-118.530158827854905-118.530158827855473 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 2.0e-15 1.0e+00 -77.461096432231159 -77.461096432231159 0 -77.461096432231159-77.461096432231287-77.461096432231173-77.461096432231159-77.461096432231145-77.461096432231230-77.461096432231159-77.461096432231315-77.461096432231159-77.461096432231159-77.461096432231159-77.461096432231230 Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 2.2e-15 1.0e+04 -77.448416774070523 -77.448416774070537 0 -77.448416774070566-77.448416774070481-77.448416774070552-77.448416774070537-77.448416774070537-77.448416774070665-77.448416774070552-77.448416774070708-77.448416774070523-77.448416774070495-77.448416774070495-77.448416774070452 Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 1.9e-14 5.4e+00 -77.448416774069074 -77.44841677406805 0 -77.448416774068065-77.448416774069486-77.448416774068079-77.448416774068065-77.448416774067894-77.448416774068050-77.448416774068050-77.448416774067525-77.448416774068363-77.448416774067880-77.448416774069045-77.448416774067397 Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 4.0e-15 1.0e+00 -77.448416774070864 -77.448416774070651 0 -77.448416774070651-77.448416774070907-77.448416774070651-77.448416774070651-77.448416774070651-77.448416774070949-77.448416774070623-77.448416774070935-77.448416774070623-77.448416774070623-77.448416774070623-77.448416774070964 Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.447361627232752 -77.447361627232752 0 -77.447361627232752-77.447361627232667-77.447361627232780-77.447361627232766-77.447361627232738-77.447361627232709-77.447361627232780-77.447361627232667-77.447361627232766-77.447361627232752-77.447361627232766-77.447361627232652 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 7.2e-16 1.0e+00 -118.468476040377197 -118.46847604037723 0 -118.468476040377254-118.468476040377226-118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377283-118.468476040377254-118.468476040377283-118.468476040377197-118.468476040377197-118.468476040377141-118.468476040377226 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.400614122543701 -77.400614122543743 0 -77.400614122543729-77.400614122543786-77.400614122543729-77.400614122543743-77.400614122543686-77.400614122543800-77.400614122543743-77.400614122543715-77.400614122543729-77.400614122543757-77.400614122543743-77.400614122543814 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455303-77.451043466455289-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455232-77.451043466455303-77.451043466455275-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455232 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.1e-15 1.0e+00 -118.461799043114780 -118.46179904311478 0 -118.461799043114780-118.461799043115093-118.461799043114723-118.461799043114752-118.461799043114695-118.461799043115150-118.461799043114780-118.461799043115150-118.461799043114723-118.461799043114780-118.461799043114780-118.461799043115150 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 2.0e-15 1.0e+00 -77.400354384089582 -77.40035438408961 0 -77.400354384089596-77.400354384089766-77.400354384089553-77.400354384089638-77.400354384089610-77.400354384089695-77.400354384089624-77.400354384089724-77.400354384089582-77.400354384089582-77.400354384089596-77.400354384089724 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.463066793266336 -118.46306679326634 0 -118.463066793266336-118.463066793266449-118.463066793266279-118.463066793266336-118.463066793266393-118.463066793266449-118.463066793266279-118.463066793266449-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266449 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.402157165972909 -77.402157165972937 0 -77.402157165972909-77.402157165972937-77.402157165972937-77.402157165972881-77.402157165972881-77.402157165972980-77.402157165972937-77.402157165972994-77.402157165972937-77.402157165972881-77.402157165972866-77.402157165972994 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549252-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915493-118.463067373915152-118.463067373915550-118.463067373915521-118.463067373915521-118.463067373915095-118.463067373915550-118.463067373915209-118.463067373915493-118.463067373915607-118.463067373915607-118.463067373915095 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 2.2e-15 1.0e+00 -77.402162598499288 -77.402162598499316 0 -77.402162598499288-77.402162598499146-77.402162598499316-77.402162598499316-77.402162598499316-77.402162598499260-77.402162598499316-77.402162598499217-77.402162598499316-77.402162598499345-77.402162598499316-77.402162598499274 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.471207246616927 -118.47120724661698 0 -118.471207246616927-118.471207246616984-118.471207246616871-118.471207246616927-118.471207246616871-118.471207246617098-118.471207246616984-118.471207246616984-118.471207246616871-118.471207246616984-118.471207246616984-118.471207246617155 Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.041076 0.041076000000000001 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.0e+00 1.0e+00 0.017655 0.017655000000000001 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.0e+00 1.0e+00 0.008410 0.0084100000000000008 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.8e-14 5.0e+00 -619.588154772236749 -619.58815477223504 0 -619.588154772235043-619.588154772231064-619.588154772236976-619.588154772234816-619.588154772237658-619.588154772223902-619.588154772237090-619.588154772234702-619.588154772236862-619.588154772236749-619.588154772236976-619.588154772226289 Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.426302152735047 -77.426302152735047 0 -77.426302152735047-77.426302152734991-77.426302152735062-77.426302152735033-77.426302152735047-77.426302152735076-77.426302152735047-77.426302152734991-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735076 Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 2.8e-15 1.0e+00 -77.379440574247923 -77.379440574247937 0 -77.379440574247937-77.379440574248108-77.379440574247909-77.379440574247965-77.379440574247937-77.379440574248108-77.379440574247937-77.379440574248150-77.379440574247923-77.379440574247937-77.379440574247923-77.379440574248093 Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.372160495540030 -77.372160495540044 0 -77.372160495540044-77.372160495540030-77.372160495540030-77.372160495540058-77.372160495540030-77.372160495539973-77.372160495540058-77.372160495539987-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540030 Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.136974966200E+01 -1.369749662 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145768067252E+01 -1.45768067252 0 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 4.6e-12 2.0e+00 -2.17671791223e-05 -2.17671791223e-05 0 -0.217671791224E-04-0.217671791224E-04-0.217671791224E-04-0.217671791224E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.210987116850E-02 0.0021098711685000001 0 0.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-02Fist/regtest-8/water_2.inp
Fist/regtest-8/water_vel.inp 2 6.0e-12 3.1e-12 2.0e+00 0.000326955141886 0.00032695514188700001 0 0.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-03Fist/regtest-8/water_vel.inp
Fist/regtest-9/H2O-32_NPT_CVSR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.599486060226E+00 -0.59948606022600004 0 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00Fist/regtest-9/H2O-32_NPT_CVSR.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.598703932963E+00 -0.59870393296299995 0 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609158139561E+00 -0.60915813956099996 0 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp
Fist/regtest-9/H2O-32_NPT_CVSR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.603458129778E+00 -0.60345812977799995 0 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00Fist/regtest-9/H2O-32_NPT_CVSR_R.inp
Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606158760439E+00 -0.60615876043899997 0 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494369558E+00 -0.59449436955799995 0 -0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494370364E+00 -0.59449437036399999 0 -0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441280362084E+00 -0.44128036208400001 0 -0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608903932690E+00 -0.60890393268999998 0 -0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp
Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606477300601E+00 -0.60647730060100002 0 -0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606477301121E+00 -0.60647730112099996 0 -0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.041088956064663 -0.041088956064663 0 -0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.047447252649433 -0.047447252649433003 0 -0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.057521492659697 -0.057521492659696999 0 -0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.063879789065085 -0.063879789065084999 0 -0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.025787659679435 -0.025787659679434999 0 -0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.032141340839903 -0.032141340839902999 0 -0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.042220196274469 -0.042220196274468998 0 -0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.048573877255555 -0.048573877255555002 0 -0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023142340851516 -0.023142340851516001 0 -0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.029492689748857 -0.029492689748857 0 -0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039574877446549 -0.039574877446549001 0 -0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.045925226164509 -0.045925226164509003 0 -0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023056350669822 -0.023056350669822 0 -0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.029406554051603 -0.029406554051603001 0 -0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039488887264855 -0.039488887264854999 0 -0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.045839090467255 -0.045839090467254998 0 -0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.027340872855647 -0.027340872855647 0 -0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.031582460516117 -0.031582460516117003 0 -0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.031580322453294 -0.031580322453294001 0 -0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.035821910024322 -0.035821910024322001 0 -0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.012039576470418 -0.012039576470417999 0 -0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016276548706587 -0.016276548706586999 0 -0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016279026068066 -0.016279026068065999 0 -0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020515998214792 -0.020515998214792001 0 -0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009394257642499 -0.0093942576424989998 0 -0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013627897615541 -0.013627897615541 0 -0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013633707240146 -0.013633707240146 0 -0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017867347123746 -0.017867347123746002 0 -0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009308267460805 -0.0093082674608050003 0 -0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013541761918287 -0.013541761918287 0 -0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013547717058452 -0.013547717058451999 0 -0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017781211426492 -0.017781211426492 0 -0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.018760891088475 -0.018760891088475 0 -0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.019827415407600 -0.0198274154076 0 -0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020226465296415 -0.020226465296414999 0 -0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021292989615903 -0.021292989615903 0 -0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003459594703247 -0.003459594703247 0 -0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004521503598070 -0.0045215035980700003 0 -0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004925168911187 -0.0049251689111869997 0 -0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005987077806373 -0.005987077806373 0 -0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000814275875328 -0.00081427587532800002 0 -0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001872852507024 -0.001872852507024 0 -0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002279850083268 -0.0022798500832680001 0 -0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003338426715327 -0.0033384267153270001 0 -0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3.0e-12 1.4e-12 2.2e+00 -0.000728285693633 -0.00072828569363299995 0 -0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693634-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001786716809771 -0.0017867168097710001 0 -0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002193859901574 -0.0021938599015740002 0 -0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003252291018073 -0.0032522910180730002 0 -0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.015365331029956 -0.015365331029956001 0 -0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013785969306494 -0.013785969306494001 0 -0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.015365331029952 -0.015365331029952 0 -0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013785969306490 -0.01378596930649 0 -0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000064034644727 -6.4034644726999995e-05 0 -0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001519942503036 0.001519942503036 0 0.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.001519942503036Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000064034644724 -6.4034644723999994e-05 0 -0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001519942503040 0.0015199425030400001 0 0.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.001519942503040Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002581284183192 0.0025812841831919999 0 0.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.002581284183192Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004168593594083 0.0041685935940829998 0 0.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.004168593594083Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002581284183195 0.0025812841831950001 0 0.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.002581284183195Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004168593594086 0.004168593594086 0 0.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.004168593594086Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002667274364886 0.0026672743648860002 0 0.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.002667274364886Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004254729291336 0.0042547292913360001 0 0.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.004254729291336Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002667274364889 0.002667274364889 0 0.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.002667274364889Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004254729291340 0.0042547292913400004 0 0.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.004254729291340Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.041787424987134 -0.041787424987134003 0 -0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4.0e-14 1.9e-14 2.1e+00 -0.051399456590101 -0.051399456590100999 0 -0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590100-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590100Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.058213303930123 -0.058213303930123 0 -0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3.0e-14 0.0e+00 3.0e+00 -0.067825285296427 -0.067825285296426993 0 -0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.026486128601906 -0.026486128601905998 0 -0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6.0e-14 0.0e+00 6.0e+00 -0.036093544780570 -0.036093544780570003 0 -0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.042912007544895 -0.042912007544894999 0 -0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.052519373486897 -0.052519373486897003 0 -0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023840809773987 -0.023840809773987 0 -0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.033444893689524 -0.033444893689523997 0 -0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.040266688716976 -0.040266688716976001 0 -0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.049870722395851 -0.049870722395850997 0 -0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023754819592293 -0.023754819592292999 0 -0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.033358757992271 -0.033358757992270997 0 -0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5.0e-14 2.5e-14 2.0e+00 -0.040180698535282 -0.040180698535282 0 -0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535281-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535281-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535281Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.049784586698598 -0.049784586698597998 0 -0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.028039341778118 -0.028039341778117999 0 -0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.035534664456785 -0.035534664456784999 0 -0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.032272133723720 -0.032272133723720002 0 -0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039767406255664 -0.039767406255664002 0 -0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.012738045392889 -0.012738045392889001 0 -0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1.0e-13 0.0e+00 1.0e+01 -0.020228752647254 -0.020228752647254 0 -0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016970837338492 -0.016970837338492001 0 -0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.024461494446134 -0.024461494446134002 0 -0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010092726564970 -0.010092726564969999 0 -0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017580101556208 -0.017580101556208001 0 -0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.014325518510573 -0.014325518510572999 0 -0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021812843355088 -0.021812843355087999 0 -0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010006736383276 -0.010006736383276 0 -0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017493965858955 -0.017493965858955001 0 -0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1.0e-13 7.0e-14 1.4e+00 -0.014239528328878001 -0.014239528328878001 0 -0.014239528328878-0.014239528328879-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328879-0.014239528328879-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021726707657834 -0.021726707657834 0 -0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.019459360010946 -0.019459360010946 0 -0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023779619348268 -0.023779619348268 0 -0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020918276566842 -0.020918276566842 0 -0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.025238485847246 -0.025238485847246001 0 -0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004158063625718 -0.004158063625718 0 -0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.008473707538738 -0.0084737075387380009 0 -0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005616980181613 -0.0056169801816130004 0 -0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009932574037716 -0.009932574037716 0 -0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001512744797799 -0.0015127447977989999 0 -0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005825056447692 -0.0058250564476920001 0 -0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002971661353694 -0.0029716613536939999 0 -0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.007283922946670 -0.0072839229466700002 0 -0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0e-12 0.0e+00 1.0e+02 -0.001426754616104 -0.001426754616104 0 -0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005738920750438 -0.0057389207504379997 0 -0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002885671172000 -0.002885671172 0 -0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.007197787249416 -0.0071977872494159998 0 -0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016063799952427 -0.016063799952426999 0 -0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017738173247161 -0.017738173247160999 0 -0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016057142300378 -0.016057142300378 0 -0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017731465537833 -0.017731465537832999 0 -0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000762503567198 -0.00076250356719800003 0 -0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002432261437631 -0.0024322614376309998 0 -0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000755845915150 -0.00075584591515000005 0 -0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002425553728303 -0.0024255537283029999 0 -0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001882815260721 0.0018828152607210001 0 0.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.001882815260721Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000216389653415 0.000216389653415 0 0.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.000216389653415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001889472912769 0.001889472912769 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.0e+00 9.0e+02 0.000223097362743 0.00022309736274300001 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362743Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001968805442415 0.0019688054424150002 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000302525350669 0.00030252535066900002 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001975463094463 0.0019754630944630001 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.000309233059997 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
Fist/regtest-field/efield_md.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-field/efield_md.inp
Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002890736790409 0.0028907367904090001 0 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.195304427242750 -0.19530442724274999 0 -0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750Fist/regtest-gauss/gc_.gcd.inp
Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.240496263356153 -0.24049626335615201 0 -0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989709412699 0 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.14142714056900699 0 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391422006601 0 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.166636417376163 0 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.15719324932137099 0 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810497019999 0 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652755235401 0 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.19033798508334299 0 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.25187132933647599 0 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276504478599 0 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.19106528971506101 0 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929294491 0 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.205901899421172 -0.20590189942117201 0 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772562839499 0 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.206348926910702 0 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093912121499 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 5.4e-15 1.0e+00 -35.644084174653557 -35.644084174653543 0 -35.644084174653486-35.644084174653607-35.644084174653472-35.644084174653571-35.644084174653628-35.644084174653671-35.644084174653500-35.644084174653699-35.644084174653514-35.644084174653543-35.644084174653543-35.644084174653734-35.644084174653479-35.644084174653557-35.644084174653536-35.644084174653543-35.644084174653727-35.644084174653550-35.644084174653514Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 4.0e-10 2.0e+00 -35.644084152053679 -35.644084151934251 0 -35.644084152021492-35.644084152122296-35.644084165927467-35.644084151415477-35.644084150841998-35.644084152051434-35.644084150941531-35.644084152055463-35.644084166217503-35.644084151708441-35.644084151778010-35.644084150817385-35.644084151934251-35.644084152104035-35.644084151794523-35.644084152126261-35.644084165792378-35.644084151887036-35.644084151795354Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 5.9e-14 1.7e+02 -35.644084203937524 -35.644084203938114 0 -35.644084203937616-35.644084203936004-35.644084203938107-35.644084203937943-35.644084203939641-35.644084203937297-35.644084203938206-35.644084203937282-35.644084203938796-35.644084203938114-35.644084203938924-35.644084203938014-35.644084203938725-35.644084203939762-35.644084203938476-35.644084203939123-35.644084203937908-35.644084203938114-35.644084203938448Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 7.3e-10 2.7e+00 -35.644084203808582 -35.644084204091172 0 -35.644084205344832-35.644084203243423-35.644084205278887-35.644084194990754-35.644084204091172-35.644084197387791-35.644084204955384-35.644084204041221-35.644084203158329-35.644084204981361-35.644084178021963-35.644084204196027-35.644084204540249-35.644084199241966-35.644084204971271-35.644084204524589-35.644084203505280-35.644084180654900-35.644084204929257Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 8.6e-13 1.2e+02 -1210.562919201514887 -1210.5629192019464 0 -1210.562919202424382-1210.562919201415980-1210.562919202337298-1210.562919202249532-1210.562919202985995-1210.562919201553996-1210.562919201553996-1210.562919202549438-1210.562919201140630-1210.562919201491013-1210.562919201585601-1210.562919201553541-1210.562919201946440-1210.562919201873683-1210.562919202564672-1210.562919202179728-1210.562919202446892-1210.562919201467366-1210.562919202124931Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 6.1e-13 1.6e+02 -1210.460826328278017 -1210.4608263283783 0 -1210.460826328303938-1210.460826329112479-1210.460826328291432-1210.460826328279609-1210.460826328859184-1210.460826328303938-1210.460826328378289-1210.460826328021540-1210.460826328038365-1210.460826328536541-1210.460826328070880-1210.460826328303710-1210.460826328303940-1210.460826328502208-1210.460826328752319-1210.460826328838266-1210.460826328772555-1210.460826328709800-1210.460826328556323Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 1.8e-13 5.6e+02 -1210.524637046745283 -1210.524637046746 0 -1210.524637046745966-1210.524637046948101-1210.524637046963335-1210.524637046745283-1210.524637046953330-1210.524637046745511-1210.524637046745283-1210.524637046915586-1210.524637046896942-1210.524637046954922-1210.524637046951511-1210.524637046745283-1210.524637046745740-1210.524637046705720-1210.524637046766657-1210.524637046745283-1210.524637046760063-1210.524637046745511-1210.524637046742555Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 3.0e-15 1.0e+00 -35.644084205321462 -35.644084205321541 0 -35.644084205321469-35.644084205321462-35.644084205321455-35.644084205321626-35.644084205321569-35.644084205321477-35.644084205321541-35.644084205321448-35.644084205321519-35.644084205321555-35.644084205321569-35.644084205321469-35.644084205321512-35.644084205321562-35.644084205321633-35.644084205321626-35.644084205321477-35.644084205321647-35.644084205321633Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 4.0e-15 1.0e+00 -35.644084205340675 -35.64408420534069 0 -35.644084205340604-35.644084205340590-35.644084205340675-35.644084205340704-35.644084205340704-35.644084205340548-35.644084205340690-35.644084205340725-35.644084205340683-35.644084205340739-35.644084205340725-35.644084205340548-35.644084205340583-35.644084205340747-35.644084205340732-35.644084205340711-35.644084205340604-35.644084205340690-35.644084205340704Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 5.0e-15 2.0e+00 -35.644084195146633 -35.644084195146689 0 -35.644084195146647-35.644084195146689-35.644084195146647-35.644084195146633-35.644084195146711-35.644084195146867-35.644084195146689-35.644084195146696-35.644084195146668-35.644084195146696-35.644084195146725-35.644084195146853-35.644084195146597-35.644084195146689-35.644084195146682-35.644084195146668-35.644084195146668-35.644084195146711-35.644084195146704Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 5.0e-12 2.0e+00 -35.644084204213243 -35.644084204244983 0 -35.644084204134714-35.644084204228250-35.644084204192104-35.644084204265226-35.644084204261993-35.644084204200247-35.644084204263528-35.644084204263628-35.644084204244983-35.644084204252636-35.644084204260544-35.644084204152165-35.644084204261389-35.644084204243590-35.644084204263876-35.644084204068065-35.644084204241615-35.644084204259883-35.644084204219801Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 5.8e-10 6.9e+00 -35.644084195558335 -35.644084193847938 0 -35.644084188789833-35.644084193830182-35.644084191136599-35.644084193847938-35.644084202819158-35.644084185718782-35.644084173237133-35.644084197650059-35.644084192234423-35.644084195153084-35.644084194787077-35.644084192020017-35.644084188427769-35.644084200838066-35.644084202500551-35.644084197372230-35.644084186822404-35.644084196008635-35.644084202815520Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 4.1e-11 2.4e+00 -129.12247913626771 -129.12247913527551 0 -129.122479135426687-129.122479139742921-129.122479134620818-129.122479135148637-129.122479135581159-129.122479137801804-129.122479135791650-129.122479138141614-129.122479133869035-129.122479132797764-129.122479135275626-129.122479135005676-129.122479129990523-129.122479131944658-129.122479133572966-129.122479136164969-129.122479138117995-129.122479135275512-129.122479135059166Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 1.1e-10 3.7e+01 -129.05206532770148 -129.05206532726237 0 -129.052065328152281-129.052065322518757-129.052065335486873-129.052065316307790-129.052065327262369-129.052065326914317-129.052065323758029-129.052065325325145-129.052065325150295-129.052065323863616-129.052065322528279-129.052065332669798-129.052065327429034-129.052065327561593-129.052065324763447-129.052065334958399-129.052065341233003-129.052065327288972-129.052065333492919Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 2.4e-10 1.2e+01 -129.28637033131494 -129.28637031500824 0 -129.286370283533103-129.286370314642625-129.286370303351788-129.286370336143648-129.286370308162304-129.286370311337663-129.286370332754302-129.286370333655782-129.286370287750827-129.286370311286362-129.286370342560673-129.286370336299484-129.286370315866407-129.286370300202094-129.286370303133850-129.286370323297376-129.286370330183530-129.286370339932660-129.286370315008242Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 7.8e-13 3.8e+03 -129.23692670296523 -129.23692670286263 0 -129.236926702946761-129.236926702846262-129.236926702879998-129.236926702880368-129.236926702926723-129.236926702819119-129.236926702878293-129.236926702805363-129.236926702882869-129.236926702891139-129.236926702862633-129.236926702761991-129.236926702833358-129.236926702928713-129.236926702963444-129.236926702822672-129.236926702836627-129.236926702802805-129.236926702838275Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 9.2e-10 4.4e+00 -129.28637032411459 -129.28637032276606 0 -129.286370307640595-129.286370346148829-129.286370204457455-129.286370352055627-129.286370294630757-129.286370347890141-129.286370333338880-129.286370326333440-129.286370342907958-129.286370320393587-129.286370340490492-129.286370329553847-129.286370309382988-129.286370310688085-129.286370294647440-129.286370340060131-129.286370221971140-129.286370322766061-129.286370316174214Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 6.2e-12 1.6e+00 -129.28636945323004 -129.28636945358332 0 -129.286369453592357-129.286369452787198-129.286369453687996-129.286369453607932-129.286369453709057-129.286369453175070-129.286369453611599-129.286369452936640-129.286369453606596-129.286369453573428-129.286369453498253-129.286369452951675-129.286369453322038-129.286369453618306-129.286369453731680-129.286369453577521-129.286369453090884-129.286369453583319-129.286369453639452Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 8.4e-14 1.2e+00 -129.03437105082563 -129.03437105082898 0 -129.034371050829918-129.034371050823268-129.034371050829236-129.034371050829606-129.034371050829947-129.034371050822784-129.034371050828980-129.034371050824120-129.034371050830458-129.034371050828980-129.034371050828781-129.034371050818152-129.034371050825399-129.034371050827417-129.034371050829009-129.034371050828867-129.034371050820226-129.034371050829122-129.034371050829378Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 1.1e-09 1.8e+00 -129.2369243617301 -129.23692435268475 0 -129.236924341350942-129.236924443941859-129.236924367513950-129.236924327894599-129.236924352684753-129.236924434402852-129.236924358028261-129.236924442101667-129.236924333991652-129.236924331028376-129.236924353953100-129.236924464073724-129.236924354052405-129.236924312902943-129.236924327800949-129.236924340626189-129.236924497522239-129.236924347369808-129.236924343399039Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 1.1e-09 1.8e+00 -129.2369243617301 -129.23692435405241 0 -129.236924341350942-129.236924420983257-129.236924354079036-129.236924327894599-129.236924349769055-129.236924434402852-129.236924358028261-129.236924470335367-129.236924361042156-129.236924325711016-129.236924349493790-129.236924464073724-129.236924354052405-129.236924364450573-129.236924340819684-129.236924328182226-129.236924499090122-129.236924347369808-129.236924325963827Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.7e-09 2.6e+00 -129.22195126442756 -129.2219512709259 0 -129.221950278993546-129.221951291672696-129.221951270925899-129.221951278004383-129.221951285626943-129.221951284482856-129.221951274017385-129.221951276655943-129.221951270827731-129.221951269904906-129.221951269359181-129.221950278997440-129.221950279360129-129.221951272766830-129.221951264363014-129.221951286050512-129.221951291112987-129.221950279003323-129.221951270662998Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 5.4e-14 1.9e+00 -129.12318608682179 -129.12318608682079 0 -129.123186086819317-129.123186086826564-129.123186086820226-129.123186086820766-129.123186086823381-129.123186086827758-129.123186086820482-129.123186086822841-129.123186086821704-129.123186086821391-129.123186086820226-129.123186086825712-129.123186086818436-129.123186086819601-129.123186086823466-129.123186086820198-129.123186086826337-129.123186086819004-129.123186086820795Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 3.0e-10 6.6e+00 -129.28637032103501 -129.28637032955385 0 -129.286370307640595-129.286370345944562-129.286370290966346-129.286370352055627-129.286370315760763-129.286370347890141-129.286370333338880-129.286370324682764-129.286370347701734-129.286370301502586-129.286370294032395-129.286370329553847-129.286370309382988-129.286370330006804-129.286370293705630-129.286370333395553-129.286370368618122-129.286370322766061-129.286370335119869Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.187394923767854 -34.187394923767869 0 -34.187394923767869-34.187394923767890-34.187394923767854-34.187394923767869-34.187394923767854-34.187394923767911-34.187394923767862-34.187394923767918-34.187394923767869-34.187394923767854-34.187394923767854-34.187394923767904-34.187394923767904-34.187394923767862-34.187394923767862-34.187394923767869-34.187394923767933-34.187394923767862-34.187394923767869Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 1.3e-08 1.5e+00 -34.187395701823966 -34.187395701672315 0 -34.187395759453125-34.187395485072429-34.187395701602924-34.187395784020588-34.187395701768793-34.187395360091685-34.187395701610939-34.187395706152756-34.187395249633063-34.187395718789915-34.187395474949987-34.187395716746266-34.187395698386439-34.187395493977945-34.187395701662396-34.187395705039755-34.187395705639013-34.187395701672315-34.187395741587501Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 6.9e-13 2.9e+00 -34.187395859433593 -34.187395859434666 0 -34.187395859430808-34.187395859435796-34.187395859434240-34.187395859431412-34.187395859430033-34.187395859437970-34.187395859429763-34.187395859453190-34.187395859427980-34.187395859437331-34.187395859425727-34.187395859426367-34.187395859428150-34.187395859434666-34.187395859439242-34.187395859449524-34.187395859442717-34.187395859458341-34.187395859435959Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 5.6e-10 3.6e+00 -34.187395863249009 -34.187395863277395 0 -34.187395867798195-34.187395868575727-34.187395859241228-34.187395859078869-34.187395865831505-34.187395862838123-34.187395856395241-34.187395865526575-34.187395867548794-34.187395861410444-34.187395868081779-34.187395863277395-34.187395868197676-34.187395863232958-34.187395844024500-34.187395864562106-34.187395865816676-34.187395856889189-34.187395854453996Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.187395867233498 -34.187395867233505 0 -34.187395867233498-34.187395867233462-34.187395867233512-34.187395867233512-34.187395867233519-34.187395867233434-34.187395867233491-34.187395867233427-34.187395867233505-34.187395867233519-34.187395867233519-34.187395867233448-34.187395867233462-34.187395867233505-34.187395867233505-34.187395867233505-34.187395867233420-34.187395867233505-34.187395867233498Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 1.7e-15 1.0e+00 -34.187395869049013 -34.187395869049027 0 -34.187395869049027-34.187395869049020-34.187395869049013-34.187395869049041-34.187395869049027-34.187395869048970-34.187395869049027-34.187395869049020-34.187395869049034-34.187395869049013-34.187395869049048-34.187395869048999-34.187395869048970-34.187395869049041-34.187395869049013-34.187395869049034-34.187395869048970-34.187395869049048-34.187395869049027Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 2.4e-11 2.1e+00 -34.187395868578747 -34.187395869389604 0 -34.187395868578712-34.187395869390436-34.187395869390997-34.187395869391466-34.187395869389604-34.187395869390606-34.187395868578719-34.187395868578740-34.187395869389405-34.187395868578747-34.187395869391253-34.187395869391871-34.187395868578712-34.187395868578754-34.187395869390684-34.187395868578768-34.187395868574058-34.187395869392120-34.187395869392098Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.18739586621215 -34.187395866212171 0 -34.187395866212192-34.187395866212086-34.187395866212171-34.187395866212142-34.187395866212171-34.187395866212171-34.187395866212178-34.187395866212150-34.187395866212192-34.187395866212178-34.187395866212178-34.187395866212206-34.187395866212171-34.187395866212178-34.187395866212206-34.187395866212107-34.187395866212164-34.187395866212178-34.187395866212164Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.3e-09 3.0e+00 -34.187395819688689 -34.187395812995788 0 -34.187395784383078-34.187395827357498-34.187395811702260-34.187395819353227-34.187395836444175-34.187395808497904-34.187395817925591-34.187395818125928-34.187395767493364-34.187395812803018-34.187395850843984-34.187395827048590-34.187395798208762-34.187395811073664-34.187395788406434-34.187395835586422-34.187395822562223-34.187395803680822-34.187395812995788Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.165775691654950 -34.165775691654957 0 -34.165775691654943-34.165775691655007-34.165775691654957-34.165775691654957-34.165775691654972-34.165775691655014-34.165775691654964-34.165775691655035-34.165775691654957-34.165775691654957-34.165775691654964-34.165775691655021-34.165775691654943-34.165775691654950-34.165775691654943-34.165775691654943-34.165775691654993-34.165775691654957-34.165775691654936Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 7.1e-15 2.0e+00 -34.165775860241943 -34.165775860241929 0 -34.165775860241972-34.165775860241880-34.165775860241929-34.165775860241880-34.165775860241922-34.165775860242015-34.165775860241816-34.165775860242107-34.165775860241929-34.165775860241858-34.165775860241951-34.165775860242171-34.165775860241865-34.165775860241979-34.165775860241965-34.165775860241872-34.165775860242000-34.165775860241894-34.165775860241979Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-14 2.9e-15 1.0e+00 -34.165775838192260 -34.16577583819226 0 -34.165775838192239-34.165775838192225-34.165775838192189-34.165775838192268-34.165775838192268-34.165775838192339-34.165775838192268-34.165775838192296-34.165775838192268-34.165775838192225-34.165775838192260-34.165775838192353-34.165775838192260-34.165775838192218-34.165775838192232-34.165775838192268-34.165775838192360-34.165775838192239-34.165775838192225Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.165775835825670 -34.165775835825691 0 -34.165775835825684-34.165775835825762-34.165775835825698-34.165775835825691-34.165775835825663-34.165775835825698-34.165775835825713-34.165775835825741-34.165775835825684-34.165775835825677-34.165775835825713-34.165775835825677-34.165775835825691-34.165775835825698-34.165775835825684-34.165775835825656-34.165775835825741-34.165775835825649-34.165775835825663Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 2.9e-15 1.0e+00 -34.165775670048319 -34.165775670048305 0 -34.165775670048291-34.165775670048404-34.165775670048276-34.165775670048305-34.165775670048305-34.165775670048404-34.165775670048284-34.165775670048347-34.165775670048298-34.165775670048291-34.165775670048305-34.165775670048362-34.165775670048369-34.165775670048291-34.165775670048319-34.165775670048291-34.165775670048326-34.165775670048333-34.165775670048333Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 2.4e-15 1.0e+00 -35.282422070543703 -35.282422070543703 0 -35.282422070543710-35.282422070543639-35.282422070543717-35.282422070543710-35.282422070543724-35.282422070543674-35.282422070543689-35.282422070543696-35.282422070543703-35.282422070543724-35.282422070543696-35.282422070543618-35.282422070543738-35.282422070543724-35.282422070543696-35.282422070543703-35.282422070543667-35.282422070543703-35.282422070543710Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 7.7e-15 2.0e+00 -35.282422123859703 -35.282422123859668 0 -35.282422123859625-35.282422123859753-35.282422123859575-35.282422123859668-35.282422123859725-35.282422123859632-35.282422123859611-35.282422123859398-35.282422123859696-35.282422123859646-35.282422123859682-35.282422123859718-35.282422123859767-35.282422123859661-35.282422123859668-35.282422123859718-35.282422123859689-35.282422123859654-35.282422123859590Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-14 5.6e-15 1.0e+00 -35.2824221258401 -35.282422125840128 0 -35.282422125840135-35.282422125840043-35.282422125840128-35.282422125840135-35.282422125840128-35.282422125839929-35.282422125840128-35.282422125840029-35.282422125840121-35.282422125840128-35.282422125840128-35.282422125840029-35.282422125840164-35.282422125840114-35.282422125840114-35.282422125840100-35.282422125839958-35.282422125840128-35.282422125840142Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 4.4e-15 1.0e+00 -35.282422125930793 -35.282422125930715 0 -35.282422125930729-35.282422125930843-35.282422125930673-35.282422125930715-35.282422125930701-35.282422125930871-35.282422125930715-35.282422125930815-35.282422125930673-35.282422125930715-35.282422125930736-35.282422125930864-35.282422125930765-35.282422125930715-35.282422125930715-35.282422125930715-35.282422125930836-35.282422125930715-35.282422125930708Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.2e-15 1.0e+00 -35.282422125160856 -35.282422125160892 0 -35.282422125160863-35.282422125160878-35.282422125160892-35.282422125160899-35.282422125160885-35.282422125160906-35.282422125160892-35.282422125160906-35.282422125160920-35.282422125160906-35.282422125160892-35.282422125160934-35.282422125160934-35.282422125160892-35.282422125160878-35.282422125160892-35.282422125160878-35.282422125160885-35.282422125160871Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 9.3e-09 1.1e+00 -136.663104867266583 -136.66310486726641 0 -136.663104867266810-136.663104867266526-136.663104867266412-136.663104867265730-136.663104867266554-136.663104867267009-136.663104867266156-136.663104867266412-136.663104867266213-136.663104867266753-136.663104867266640-136.663104867266526-136.663103600769148-136.663104867266355-136.663104867266242-136.663104867266384-136.663104867265474-136.663104867266810-136.663104867265844Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000549916245559 -0.00054991624555900001 0 -0.000549916245559 -0.000549916245559-0.000549916245559-0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440699998 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 3.8e-12 2.1e+00 -2.64972264736 -2.64972264736 0 -0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 1.4e-15 1.0e+00 -0.710872118265617 -0.71087211826561703 0 -0.710872118265618-0.710872118265616-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 1.2e-14 1.7e+00 -0.25277947127245998 -0.25277947127245698 0 -0.252779471272457-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428773620998 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770883993 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 1.310083443876858 1.310083443876858 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210303017501 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.204261021617205 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.17512040363 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 3.1e-14 1.9e+00 -160.30385418395463 -160.3038541839548 0 -160.303854183954797-160.303854183949824-160.303854183954797-160.303854183954741-160.303854183954741-160.303854183949881-160.303854183954797-160.303854183949881-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183949824-160.303854183954883-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183949881-160.303854183954797-160.303854183954797Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 1.7e-14 1.7e+00 -160.30385418386331 -160.30385418386408 0 -160.303854183864075-160.303854183861290-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861347-160.303854183864075-160.303854183861347-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183863308-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861347-160.303854183864075-160.303854183864075Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.0910625643 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.0910625668 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.871903294 0 1232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 3.6e-16 1.0e+00 20978908949.261906 20978908949.261902 0 20978908949.26190220978908949.26190620978908949.26190920978908949.261920978908949.261920978908949.26190220978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190920978908949.261906 20978908949.261920978908949.261920978908949.261920978908949.261920978908949.261920978908949.2619LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815521229174127.23815921229174127.23815521229174127.238221229174127.238221229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815521229174127.238159 21229174127.238221229174127.238221229174127.238221229174127.238221229174127.238221229174127.2382LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.2e-15 1.0e+00 21561533688.640675 21561533688.640675 0 21561533688.64067121561533688.64067521561533688.64067121561533688.640721561533688.640721561533688.64067521561533688.64067121561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.640671 21561533688.640721561533688.640721561533688.640721561533688.640721561533688.640721561533688.6407LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 2.0e-15 1.0e+00 21304439095.77774 21304439095.77774 0 21304439095.77774021304439095.77774021304439095.77774021304439095.777721304439095.777721304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740 21304439095.777721304439095.777721304439095.777721304439095.777721304439095.777721304439095.7777LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 1.8e-15 1.0e+00 21455488291.450737 21455488291.450737 0 21455488291.45073721455488291.45073721455488291.45073721455488291.450721455488291.450721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737 21455488291.450721455488291.450721455488291.450721455488291.450721455488291.450721455488291.4507LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 6.6e-15 1.0e+00 1910924.8949438382 1910924.8949438382 0 1910924.89494383821910924.89494382591910924.89494383821910924.894943841910924.894943841910924.89494382571910924.89494383821910924.89494382571910924.89494383821910924.89494383821910924.89494383821910924.8949438259 1910924.894943841910924.894943841910924.894943841910924.894943831910924.894943841910924.89494384LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_02.inp
LIBTEST/dbcsr_types_03.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_05.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
MC/regtest/GEMC_NpT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49826574 0.49826574000000001 0 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574MC/regtest/GEMC_NpT_box1.inp
MC/regtest/GEMC_swap_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55872200 0.55872200000000005 0 0.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.55872200MC/regtest/GEMC_swap_box1.inp
MC/regtest/MC_QS.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34794469 -51.347944689999999 0 -51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469MC/regtest/MC_QS.inp
MC/regtest/MC_QS_cluster.inp 1 1.0e-10 1.4e-15 1.0e+04 -123.507143733373496 -123.50714373337348 0 -123.50714373337351-123.50714373337341-123.50714373337348-123.50714373337350-123.50714373337357-123.50714373337337-123.50714373337343-123.50714373337357-123.50714373337337-123.50714373337351-123.50714373337355-123.50714373337357-123.50714373337345-123.50714373337354-123.50714373337351-123.50714373337345-123.50714373337348-123.50714373337331-123.50714373337344MC/regtest/MC_QS_cluster.inp
MC/regtest/MC_QS_restart.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34909000 -51.349089999999997 0 -51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000MC/regtest/MC_QS_restart.inp
MC/regtest/canonical.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55333815 0.55333814999999997 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.0e+00 1.0e+00 0.38566238 0.38566238000000003 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
MC/regtest/hmc.inp 6 1.0e-14 0.0e+00 1.0e+00 -2.49775342 -2.49775342 0 -2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342MC/regtest/hmc.inp
MC/regtest/virial.inp 12 1.0e-14 0.0e+00 1.0e+00 -.723498E+03 -723.49800000000005 0 -.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 7.8e-12 3.9e+00 -0.25722568775297999 -0.25722568775242 0 -0.25722568775299-0.25722568775299-0.25722568775300-0.25722568775228-0.25722568775205-0.25722568775372-0.25722568775372-0.25722568775325-0.25722568775373-0.25722568775042-0.25722568775042-0.25722568775384-0.25722568775235-0.25722568775147-0.25722568775180-0.25722568775207-0.25722568775242-0.25722568775145-0.25722568775242NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 1.8e-12 2.8e+00 -0.18925537289823 -0.18925537289845001 0 -0.18925537289824-0.18925537289822-0.18925537289822-0.18925537289846-0.18925537289846-0.18925537289845-0.18925537289845-0.18925537289846-0.18925537289845-0.18925537289844-0.18925537289846-0.18925537289844-0.18925537289845-0.18925537289845-0.18925537289842-0.18925537289879-0.18925537289848-0.18925537289846-0.18925537289844NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.27319370383622 0 49.2731937038362249.2731937038362249.2731937038362249.2731937038325749.2731937038325749.3240842289147549.3240842289147549.3240842289147549.3240842289147549.2731937038339149.2731937038339149.3240842289129149.3240842289118849.3240842289128949.2731937038331949.3240842289128049.2731937038329949.3240842289145349.27319370383299NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 3.6e-12 1.9e+00 0.38518828458623 0.38518828458658 0 0.385188284586230.385188284586240.385188284586240.385188284586570.385188284586570.385188284586580.385188284586580.385188284586580.385188284586580.385188284586600.385188284586600.385188284585190.385188284586580.385188284587560.385188284586580.385188284587070.385188284586600.385188284586570.38518828458658NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 5.0e-13 1.6e+01 -1.9198933736066299 -1.9198933736066299 0 -1.91989337360663-1.91989337360663-1.91989337360663-1.91989337360676-1.91989337360675-1.91989337360667-1.91989337360667-1.91989337360665-1.91989337360665-1.91989337360567-1.91989337360567-1.91989337360664-1.91989337360669-1.91989337360663-1.91989337360663-1.91989337360663-1.91989337360663-1.91989337360568-1.91989337360663NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 3.0e-14 2.3e+02 -2.6272600252110601 -2.6272600252110498 0 -2.62726002521103-2.62726002521105-2.62726002521103-2.62726002521097-2.62726002521097-2.62726002521104-2.62726002521104-2.62726002521107-2.62726002521107-2.62726002521105-2.62726002521103-2.62726002521099-2.62726002521104-2.62726002521109-2.62726002521106-2.62726002521106-2.62726002521105-2.62726002521109-2.62726002521105NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 3.1e-11 6.5e+00 -1.27851383602517 -1.27851383604438 0 -1.27851383602517-1.27851383602517-1.27851383602517-1.27851383604438-1.27851383604438-1.27851383604487-1.27851383604487-1.27851383604487-1.27851383604487-1.27851383604487-1.27851383604487-1.27851383600525-1.27851383604368-1.27851383607204-1.27851383604438-1.27851383607154-1.27851383604437-1.27851383604368-1.27851383604437NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 2.5e-09 4.0e+00 -1.0649077579087201 -1.0649077579086701 0 -1.06490775819536-1.06490775819529-1.06490775819533-1.06490775790871-1.06490775790868-1.06490775790856-1.06490775790856-1.06490775790858-1.06490775790849-1.06490775790857-1.06490775790863-1.06490775819511-1.06490775790867-1.06490775819507-1.06490775790870-1.06490775762240-1.06490775527396-1.06490775819528-1.06490775527389NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.1e-10 4.6e+00 -0.92697352461672 -0.92697352460282001 0 -0.92697352461672-0.92697352461672-0.92697352461674-0.92697352460279-0.92697352460282-0.92697352460280-0.92697352460280-0.92697352460280-0.92697352460280-0.92697352460280-0.92697352460283-0.92697352461672-0.92697352460278-0.92697352461673-0.92697352460277-0.92697352458877-0.92697352470432-0.92697352461672-0.92697352470434NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 4.9e-13 2.0e+01 1.7582064129930699 1.75820641299356 0 1.758206412992701.758206412992701.758206412992701.758206412993561.758206412993561.758206412994271.758206412994271.758206412994271.758206412994271.758206412993561.758206412993561.758206412994401.758206412993541.758206412993571.758206412992981.758206412992941.758206412994131.758206412993131.75820641299413NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 3.6e-12 1.9e+00 0.38518828458623 0.38518828458658 0 0.385188284586240.385188284586230.385188284586240.385188284586570.385188284586570.385188284586580.385188284586580.385188284586580.385188284586580.385188284586590.385188284586590.385188284585190.385188284586570.385188284587560.385188284586580.385188284587070.385188284586580.385188284586580.38518828458658NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 5.2e-12 7.7e+00 -0.25218198664331998 -0.25218198664306002 0 -0.25218198664332-0.25218198664332-0.25218198664332-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664437-0.25218198664306-0.25218198664214-0.25218198664306-0.25218198664269-0.25218198664306-0.25218198664306-0.25218198664306NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 6.0e-08 8.3e+00 -1.79824935465504 -1.7982493547431699 0 -1.79824935425660-1.79824935433132-1.79824935559313-1.79824935422416-1.79824935471974-1.79824935449803-1.79824935455786-1.79824935436095-1.79824935493195-1.79824935538361-1.79824935536356-1.79824935462574-1.79824946267962-1.79824935474317-1.79824935431101-1.79824935505240-1.79824935527482-1.79824935540942-1.79824935619651NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 3.0e-10 3.4e+03 -1.7874528752835901 -1.7874528753239201 0 -1.78745287522056-1.78745287510172-1.78745287555207-1.78745287520788-1.78745287532392-1.78745287514260-1.78745287528820-1.78745287509596-1.78745287537562-1.78745287549494-1.78745287548179-1.78745287516927-1.78745287479611-1.78745287535172-1.78745287523196-1.78745287541082-1.78745287532960-1.78745287549591-1.78745287569494NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 5.8e-15 8.0e+00 -25.757218922609201 -25.75721892260912 0 -25.75721892260922-25.75721892260901-25.75721892260901-25.75721892260919-25.75721892260901-25.75721892260919-25.75721892260919-25.75721892260897-25.75721892260905-25.75721892260901-25.75721892260900-25.75721892260919-25.75721892260921-25.75721892260912-25.75721892260914-25.75721892260908-25.75721892260919-25.75721892260920-25.75721892260909NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 2.1e-06 2.4e+00 -462.84445967163998 -462.84482078826471 0 -462.84446578807990-462.84425457331724-462.84429900918218-462.84428753867064-462.84427616350513-462.84514120413309-462.84514120413309-462.84527251555221-462.84545543606720-462.84536884809785-462.84510780287064-462.84499682788646-462.84578825216619-462.84482078826471-462.84543160980502-462.84449008777636-462.84446985208268-462.84404924970642-462.84467695969664NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 5.0e-12 2.0e+00 -462.84379294835571 -462.84379294926339 0 -462.84379294837100-462.84379294781854-462.84379294793700-462.84379294790642-462.84379294787669-462.84379295004140-462.84379295004140-462.84379295035092-462.84379295078668-462.84379295057903-462.84379294996143-462.84379294969335-462.84379295157311-462.84379294926339-462.84379295072910-462.84379294843274-462.84379294838158-462.84379294725721-462.84379294890641NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 1.5e-14 2.1e+00 2.8526159182178153E-003 0.0028526159182178158 0 2.8526159182178136E-0032.8526159182178136E-0032.8526159182178136E-0032.852615918217807E-0032.852615918217807E-0032.8526159182177989E-0032.8526159182177989E-0032.8526159182177989E-0032.8526159182177989E-0032.8526159182178231E-0032.8526159182178231E-0032.8526159182178158E-0032.8526159182178574E-32.852615918217823E-0032.852615918217823E-0032.852615918217822E-0032.852615918217816E-0032.852615918217816E-0032.852615918217816E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 4.4e-15 2.0e+00 1.0721132870718006E-002 0.01072113287071803 0 1.0721132870718009E-0021.0721132870718009E-0021.0721132870718009E-0021.072113287071803E-0021.072113287071803E-0021.0721132870718013E-0021.0721132870718013E-0021.0721132870718013E-0021.0721132870718013E-0021.0721132870718070E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718025E-21.072113287071807E-0021.072113287071807E-0021.072113287071801E-0021.072113287071807E-0021.072113287071807E-0021.072113287071807E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 6.6e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629491 0 1.0723685835629493E-0021.0723685835629493E-0021.0723685835629493E-0021.072368583562942E-0021.072368583562942E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629521E-0021.07236858356294564E-21.072368583562953E-0021.072368583562953E-0021.072368583562942E-0021.072368583562948E-0021.072368583562948E-0021.072368583562948E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 1.2e-15 1.0e+00 -17.129537082523932 -17.129537082523921 0 -17.129537082523925-17.129537082523921-17.129537082523925-17.1295370825239-17.1295370825239-17.129537082523925-17.129537082523932-17.129537082523932-17.129537082523928-17.129537082523928-17.129537082523928-17.129537082523921-17.129537082523921-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 2.6e-09 7.7e-01 -17.1295368929579 -17.129536881299607 1 -17.129536881299597-17.129536882869242-17.129536881299597-17.1295368812996-17.1295368812996-17.129536882869250-17.129536881299611-17.129536882869260-17.129536881299614-17.129536881299607-17.129536881299611-17.129536882869242-17.129536925534186-17.1295368812996-17.1295368812996-17.1295368812996-17.1295368828693-17.1295368812996-17.1295368812996Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 1.0e-14 1.9e-15 1.0e+00 -17.137404051108664 -17.137404051108668 0 -17.137404051108660-17.137404051108660-17.137404051108653-17.1374040511087-17.1374040511087-17.137404051108668-17.137404051108664-17.137404051108668-17.137404051108664-17.137404051108668-17.137404051108668-17.137404051108660-17.137404051108653-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 7.1e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277851E-0021.1503487725277851E-0021.1503487725277851E-0021.150348772527794E-0021.150348772527794E-0021.1503487725277857E-0021.1503487725277857E-0021.1503487725277857E-0021.1503487725277857E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.15034877252778306E-21.150348772527786E-0021.150348772527786E-0021.150348772527783E-0021.150348772527786E-0021.150348772527786E-0021.150348772527786E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 9.9e-16 2.0e+00 -6.8432379611995943E-005 -6.8432379611996024e-05 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.843237961199596E-005-6.843237961199596E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-14 2.4e-14 8.4e-01 -6.9355037438372283E-005 -6.9355037438371308e-05 8 -6.9355037438371294E-005-6.9355037438371294E-005-6.9355037438371294E-005-6.935503743837296E-005-6.935503743837296E-005-6.9355037438371280E-005-6.9355037438371280E-005-6.9355037438371280E-005-6.9355037438371280E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371294E-005-6.93550374383713076E-5-6.935503743837296E-005-6.935503743837296E-005-6.935503743837295E-005-6.935503743837295E-005-6.935503743837295E-005-6.935503743837295E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 7.0e-14 3.5e-14 2.0e+00 1.0708166830830485E-003 0.0010708166830830711 0 1.0708166830830596E-0031.0708166830830596E-0031.0708166830830596E-0031.070816683083109E-0031.070816683083109E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.07081668308305761E-31.070816683083054E-0031.070816683083054E-0031.070816683083077E-0031.070816683083071E-0031.070816683083071E-0031.070816683083071E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 3.8e-14 2.7e+00 1.0716120146125518E-003 0.0010716120146125577 0 1.0716120146125410E-0031.0716120146125410E-0031.0716120146125410E-0031.071612014612591E-0031.071612014612591E-0031.0716120146125577E-0031.0716120146125577E-0031.0716120146125577E-0031.0716120146125577E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125759E-31.071612014612534E-0031.071612014612534E-0031.071612014612598E-0031.071612014612575E-0031.071612014612575E-0031.071612014612575E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 1.8e-14 3.8e+00 1.0717546824070511E-003 0.0010717546824070623 0 1.0717546824070623E-0031.0717546824070623E-0031.0717546824070623E-0031.071754682407054E-0031.071754682407054E-0031.0717546824070550E-0031.0717546824070550E-0031.0717546824070550E-0031.0717546824070550E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.07175468240705237E-31.071754682407065E-0031.071754682407065E-0031.071754682407073E-0031.071754682407082E-0031.071754682407082E-0031.071754682407082E-003Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 6.7e-16 1.0e+00 0.32999751991202331 0.32999751991202309 0 0.329997519912023310.329997519912023310.329997519912023310.3299975199120230.3299975199120230.329997519912023140.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023090.329997519912023250.329997519912023140.3299975199120230.3299975199120230.3299975199120230.3299975199120230.3299975199120230.329997519912023Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 9.9e-16 2.0e+00 -6.8432379611995943E-005 -6.8432379611996024e-05 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.843237961199596E-005-6.843237961199596E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 1.3e-15 1.0e+03 -7.4218580526706079E-005 -7.4218580526706106e-05 0 -7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.421858052670604E-005-7.421858052670604E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.42185805267061064E-5-7.421858052670605E-005-7.421858052670605E-005-7.421858052670603E-005-7.421858052670603E-005-7.421858052670601E-005-7.421858052670603E-005Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 1.5e-15 1.0e+03 -7.4132839644739615E-005 -7.4132839644739615e-05 0 -7.4132839644739642E-005-7.4132839644739642E-005-7.4132839644739642E-005-7.413283964473951E-005-7.413283964473951E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739642E-005-7.41328396447396153E-5-7.413283964473955E-005-7.413283964473955E-005-7.413283964473951E-005-7.413283964473951E-005-7.413283964473951E-005-7.413283964473951E-005Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 1.1e-13 2.7e+00 -3.5646497002020765 -3.56464970020216 0 -3.5646497002020774-3.5646497002023048-3.5646497002021627-3.56464970020208-3.56464970020224-3.5646497002020774-3.5646497002020774-3.5646497002021209-3.5646497002020925-3.5646497002022630-3.5646497002022914-3.5646497002020769-3.5646497002017661-3.56464970020223-3.56464970020216-3.56464970020224-3.56464970020217-3.56464970020207-3.56464970020228Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 2.0e-14 4.1e+00 9.5780711530210407 9.5780711530209395 0 9.57807115302100709.57807115302092179.57807115302087209.578071153021019.578071153020899.57807115302103909.57807115302103909.57807115302091829.57807115302101059.57807115302093959.57807115302091829.57807115302102129.57807115302075129.578071153020979.578071153020939.578071153020849.578071153020899.578071153021049.57807115302108Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 2.3e-14 4.4e+02 74.121568533050350 74.12156853314643 0 74.12156853314607574.12156853314510874.12156853314483874.121568533146774.121568533145774.12156853314643074.12156853314643074.12156853314546474.12156853314620374.12156853314620374.12156853314620374.12156853314643074.12156853314792274.121568533148074.121568533147474.121568533148174.121568533147674.121568533147974.1215685331481Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 5.4e-13 5.6e+00 0.86626194213382846 0.86626194213345853 0 0.866261942133813580.866261942133415900.866261942133458530.8662619421339250.8662619421335700.866261942133879530.866261942133879530.866261942133339510.866261942133268240.866261942133454090.866261942133358160.866261942133868870.866261942133819130.8662619421331160.8662619421334330.8662619421336810.8662619421330520.8662619421338910.866261942133137Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 6.8e-13 4.4e+00 0.74500234403960519 0.74500234403953192 0 0.745002344039539470.745002344040022630.745002344040036850.7450023440395490.7450023440399890.745002344039531920.745002344039531920.745002344039830340.745002344039418230.745002344039999990.745002344040012860.745002344039565220.745002344039527480.7450023440393290.7450023440391380.7450023440391030.7450023440390230.7450023440395060.745002344039179Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 6.0e-11 6.6e+00 1.2482810107580609 1.2482810107207278 0 1.24828101072053601.24828101072072781.24828101072074201.248281010720461.248281010720721.24828101072061061.24828101072056801.24828101072129981.24828101072147751.24828101072084511.24828101072090191.24828101072064971.24828101072061771.248281010720001.248281010720241.248281010795381.248281010795861.248281010795891.24828101079560Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 4.6e-12 6.5e+00 0.69230596409781 0.69230596409897061 0 0.692305964098978600.692305964099504400.692305964099263700.6923059640990040.6923059640993030.692305964098970610.692305964098970610.692305964099454660.692305964098899550.692305964099336530.692305964099270810.692305964098990150.692305964098967940.6923059640985100.6923059640984180.6923059640958670.6923059640957570.6923059640966100.692305964096098Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 3.3e-13 3.1e+01 -4.2331644539131863E-004 -0.00042331644539129559 0 -4.2331644539119341E-004-4.2331644539119341E-004-4.2331644539119341E-004-4.233164453911792E-004-4.233164453911792E-004-4.2331644539134622E-004-4.2331644539134622E-004-4.2331644539134622E-004-4.2331644539134622E-004-4.2331644539129559E-004-4.2331644539129559E-004-4.2331644539136525E-004-4.23316445391378208E-4-4.233164453912958E-004-4.233164453912958E-004-4.233164453911575E-004-4.233164453912678E-004-4.233164453912678E-004-4.233164453912678E-004Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 3.2e-14 3.2e+00 1.0713749938279485E-003 0.0010713749938279322 0 1.0713749938279483E-0031.0713749938279483E-0031.0713749938279483E-0031.071374993827966E-0031.071374993827966E-0031.0713749938279274E-0031.0713749938279274E-0031.0713749938279274E-0031.0713749938279274E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.07137499382790099E-31.071374993827932E-0031.071374993827932E-0031.071374993827935E-0031.071374993827956E-0031.071374993827956E-0031.071374993827956E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 3.5e-14 2.9e+00 1.0713489620190466E-003 0.0010713489620190659 0 1.0713489620190581E-0031.0713489620190581E-0031.0713489620190581E-0031.071348962019075E-0031.071348962019075E-0031.0713489620190785E-0031.0713489620190785E-0031.0713489620190785E-0031.0713489620190785E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190562E-0031.071348962019072E-31.071348962019063E-0031.071348962019063E-0031.071348962019103E-0031.071348962019066E-0031.071348962019066E-0031.071348962019066E-003Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07357205844602 -4.07357205844602 0 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693329-4.07355023693329-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1050091079608704 -4.1050091079608704 0 -4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796088-4.10500910796088-4.10500910796087-4.10500910796088-4.10500910796088QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802037711499 0 -4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1049845014555002 -4.1049845014555002 0 -4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145551-4.10498450145550-4.10498450145551-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693329-4.07355023693329-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.10169797261567 -4.1016979726156704 0 -4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07060757309577 -4.0706075730957698 0 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 4.0e-12 1.7e-12 2.3e+00 -5.2387720527083701 -5.2387720527174002 0 -5.23877205270837-5.23877205270871-5.23877205270834-5.23877205270835-5.23877205270835-5.23877205271750-5.23877205271749-5.23877205271752-5.23877205271740-5.23877205271995-5.23877205271979-5.23877205270835-5.23877205271707-5.23877205271715-5.23877205271740-5.23877205271984-5.23877205271984-5.23877205271984-5.23877205271984QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.70851092183909 -16.708510921839089 0 -16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183910-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183910-16.70851092183910-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.76034008277382 -16.760340082773808 0 -16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277380-16.76034008277380-16.76034008277382-16.76034008277380-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277380-16.76034008277380-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.597772144699999 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.85836829399452 -16.85836829399452 0 -16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 2.0e-13 2.3e-15 2.0e+01 -16.67363982385439 -16.67363982385438 0 -16.67363982385439-16.67363982385439-16.67363982385438-16.67363982385438-16.67363982385438-16.67363982385441-16.67363982385441-16.67363982385442-16.67363982385441-16.67363982385438-16.67363982385438-16.67363982385438-16.67363982385442-16.67363982385441-16.67363982385441-16.67363982385437-16.67363982385437-16.67363982385437-16.67363982385437QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.180843444800001 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1591059585 -17.1591059585 0 -17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.180813038499998 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.180826388700002 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp 1 3.0e-14 6.3e-16 3.0e+00 -16.86188849951898 -16.86188849951898 0 -16.86188849951898-16.86188849951897-16.86188849951897-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951899-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951897QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.833420207373582 -16.833420207373582 0 -16.83342020737357-16.83342020737358-16.83342020737358-16.83342020737358-16.83342020737357-16.83342020737357-16.83342020737357-16.83342020737357-16.83342020737359-16.83342020737358-16.83342020737357-16.83342020737357-16.83342020737359-16.83342020737358-16.83342020737358-16.83342020737358-16.83342020737357-16.83342020737358-16.83342020737358QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8201504947 -16.820150494699998 0 -16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp 1 3.0e-14 6.3e-16 3.0e+00 -16.86188849951898 -16.86188849951898 0 -16.86188849951898-16.86188849951897-16.86188849951897-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951897-16.86188849951898-16.86188849951899-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951897-16.86188849951897-16.86188849951898QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp 1 1.0e-14 1.1e-15 1.0e+00 -16.78375982392699 -16.783759823926971 0 -16.78375982392697-16.78375982392696-16.78375982392698-16.78375982392697-16.78375982392699-16.78375982392697-16.78375982392696-16.78375982392697-16.78375982392698-16.78375982392697-16.78375982392698-16.78375982392697-16.78375982392698-16.78375982392696-16.78375982392698-16.78375982392697-16.78375982392696-16.78375982392696-16.78375982392697QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.89896479547879 -16.89896479547879 0 -16.89896479547879-16.89896479547879-16.89896479547879-16.89896479547880-16.89896479547879-16.89896479547879-16.89896479547879-16.89896479547879-16.89896479547879-16.89896479547880-16.89896479547879-16.89896479547880-16.89896479547880-16.89896479547880-16.89896479547879-16.89896479547878-16.89896479547878-16.89896479547879-16.89896479547879QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.87501328402680 -16.87501328402681 0 -16.87501328402681-16.87501328402681-16.87501328402680-16.87501328402681-16.87501328402681-16.87501328402680-16.87501328402680-16.87501328402680-16.87501328402681-16.87501328402680-16.87501328402680-16.87501328402680-16.87501328402681-16.87501328402681-16.87501328402681-16.87501328402681-16.87501328402681-16.87501328402681-16.87501328402681QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.693619987880659 -16.693619987880659 0 -16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788067-16.69361998788067-16.69361998788066-16.69361998788066-16.69361998788067-16.69361998788067-16.69361998788066-16.69361998788067-16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788066-16.69361998788066QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp 1 2.0e-14 1.3e-15 2.0e+00 -50.19552620359779 -50.195526203597737 0 -50.19552620359777-50.19552620359777-50.19552620359776-50.19552620359780-50.19552620359779-50.19552620359773-50.19552620359774-50.19552620359773-50.19552620359774-50.19552620359777-50.19552620359774-50.19552620359777-50.19552620359772-50.19552620359775-50.19552620359778-50.19552620359772-50.19552620359772-50.19552620359772-50.19552620359773QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp
QMMM/QS/regtest-1/H2O-qmmm-none-1.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8984814277 -16.898481427699998 0 -16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277-16.8984814277QMMM/QS/regtest-1/H2O-qmmm-none-1.inp
QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp 1 4.0e-14 4.2e-16 4.0e+00 -33.47241414134169 -33.472414141341673 0 -33.47241414134167-33.47241414134166-33.47241414134167-33.47241414134169-33.47241414134169-33.47241414134167-33.47241414134167-33.47241414134168-33.47241414134167-33.47241414134169-33.47241414134167-33.47241414134167-33.47241414134166-33.47241414134169-33.47241414134169-33.47241414134168-33.47241414134167-33.47241414134169-33.47241414134169QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91328069126081 -12.9132806912608 0 -12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126080-12.91328069126080-12.91328069126081-12.91328069126080-12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126080-12.91328069126080-12.91328069126080-12.91328069126080-12.91328069126080-12.91328069126080-12.91328069126080QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91297474165067 -12.91297474165067 0 -12.91297474165067-12.91297474165068-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165067-12.91297474165066-12.91297474165066-12.91297474165066-12.91297474165066-12.91297474165066-12.91297474165066-12.91297474165066QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp 1 5.0e-14 8.3e-16 5.0e+00 -12.91332340555361 -12.91332340555361 0 -12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555360-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555360-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555361-12.91332340555360-12.91332340555360-12.91332340555360-12.91332340555360QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp 1 6.0e-14 8.3e-16 6.0e+00 -12.91325023093564 -12.913250230935629 0 -12.91325023093563-12.91325023093564-12.91325023093563-12.91325023093563-12.91325023093564-12.91325023093564-12.91325023093563-12.91325023093563-12.91325023093564-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093563-12.91325023093562-12.91325023093562QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp 1 9.0e-14 6.9e-16 9.0e+00 -12.91299456139047 -12.91299456139047 0 -12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139047-12.91299456139046-12.91299456139047-12.91299456139047-12.91299456139046-12.91299456139047-12.91299456139046-12.91299456139046-12.91299456139047-12.91299456139046-12.91299456139046QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp 1 6.0e-14 8.3e-16 6.0e+00 -12.91325018773841 -12.9132501877384 0 -12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773841-12.91325018773841-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773840-12.91325018773839-12.91325018773840-12.91325018773840-12.91325018773840QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp 1 2.0e-14 8.3e-16 2.0e+00 -12.91325925146546 -12.913259251465449 0 -12.91325925146546-12.91325925146546-12.91325925146546-12.91325925146546-12.91325925146546-12.91325925146545-12.91325925146546-12.91325925146546-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146546-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146544-12.91325925146545QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp 1 6.0e-14 6.9e-16 6.0e+00 -12.913367183821659 -12.913367183821659 0 -12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382166-12.91336718382165-12.91336718382166-12.91336718382165-12.91336718382165-12.91336718382165-12.91336718382165-12.91336718382166QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp 1 8.0e-14 8.3e-16 8.0e+00 -12.9133675363151 -12.9133675363151 0 -12.91336753631510-12.91336753631511-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631509-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631510-12.91336753631509-12.91336753631509-12.91336753631509-12.91336753631509-12.91336753631509QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp 1 5.0e-14 1.7e-15 5.0e+00 -12.90417644796692 -12.904176447966909 0 -12.90417644796692-12.90417644796692-12.90417644796692-12.90417644796693-12.90417644796692-12.90417644796691-12.90417644796691-12.90417644796691-12.90417644796691-12.90417644796692-12.90417644796691-12.90417644796692-12.90417644796692-12.90417644796691-12.90417644796691-12.90417644796691-12.90417644796691-12.90417644796691-12.90417644796691QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp 1 1.0e-14 8.3e-16 1.0e+00 -12.90712061196071 -12.90712061196071 0 -12.90712061196071-12.90712061196072-12.90712061196071-12.90712061196072-12.90712061196071-12.90712061196071-12.90712061196071-12.90712061196070-12.90712061196071-12.90712061196071-12.90712061196071-12.90712061196072-12.90712061196071-12.90712061196071-12.90712061196071-12.90712061196071-12.90712061196071-12.90712061196070-12.90712061196070QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp 1 1.0e-13 8.3e-16 1.0e+01 -12.90733560862245 -12.907335608622461 0 -12.90733560862247-12.90733560862246-12.90733560862246-12.90733560862247-12.90733560862247-12.90733560862245-12.90733560862245-12.90733560862246-12.90733560862245-12.90733560862245-12.90733560862245-12.90733560862246-12.90733560862245-12.90733560862246-12.90733560862246-12.90733560862245-12.90733560862246-12.90733560862245-12.90733560862245QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp 1 3.0e-14 1.6e-15 3.0e+00 -12.92642686633922 -12.926426866339209 0 -12.92642686633923-12.92642686633922-12.92642686633923-12.92642686633922-12.92642686633922-12.92642686633920-12.92642686633920-12.92642686633921-12.92642686633920-12.92642686633921-12.92642686633921-12.92642686633923-12.92642686633921-12.92642686633920-12.92642686633920-12.92642686633919-12.92642686633921-12.92642686633920-12.92642686633920QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp 1 1.0e-13 8.2e-16 1.0e+01 -12.922306022304049 -12.922306022304049 0 -12.92230602230406-12.92230602230406-12.92230602230406-12.92230602230406-12.92230602230406-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230404-12.92230602230405-12.92230602230405-12.92230602230405-12.92230602230405QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp 1 8.0e-14 8.3e-16 8.0e+00 -12.91849696653665 -12.91849696653664 0 -12.91849696653665-12.91849696653664-12.91849696653665-12.91849696653664-12.91849696653665-12.91849696653664-12.91849696653664-12.91849696653664-12.91849696653664-12.91849696653664-12.91849696653664-12.91849696653665-12.91849696653664-12.91849696653664-12.91849696653664-12.91849696653663-12.91849696653664-12.91849696653663-12.91849696653663QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91621682584684 -12.91621682584684 0 -12.91621682584684-12.91621682584685-12.91621682584684-12.91621682584685-12.91621682584685-12.91621682584683-12.91621682584684-12.91621682584683-12.91621682584684-12.91621682584685-12.91621682584683-12.91621682584685-12.91621682584683-12.91621682584684-12.91621682584684-12.91621682584683-12.91621682584684-12.91621682584683-12.91621682584683QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp 1 9.0e-14 6.9e-16 9.0e+00 -12.914371661785999 -12.91437166178599 0 -12.91437166178600-12.91437166178599-12.91437166178599-12.91437166178600-12.91437166178600-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178600-12.91437166178599-12.91437166178600-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178599-12.91437166178599QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp 1 3.0e-14 6.9e-16 3.0e+00 -12.91834967974590 -12.9183496797459 0 -12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974589-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974590-12.91834967974589-12.91834967974589-12.91834967974589-12.91834967974589-12.91834967974589-12.91834967974589QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91820135888607 -12.91820135888606 0 -12.91820135888607-12.91820135888606-12.91820135888606-12.91820135888607-12.91820135888607-12.91820135888606-12.91820135888605-12.91820135888606-12.91820135888606-12.91820135888606-12.91820135888606-12.91820135888607-12.91820135888605-12.91820135888606-12.91820135888605-12.91820135888605-12.91820135888605-12.91820135888605-12.91820135888605QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp 1 1.0e-14 6.9e-16 1.0e+00 -12.9184714476065 -12.9184714476065 0 -12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760650-12.91847144760649-12.91847144760650-12.91847144760649-12.91847144760649-12.91847144760649-12.91847144760649-12.91847144760649QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp 1 6.0e-14 8.3e-16 6.0e+00 -12.91841635717047 -12.91841635717047 0 -12.91841635717048-12.91841635717047-12.91841635717047-12.91841635717048-12.91841635717048-12.91841635717047-12.91841635717047-12.91841635717047-12.91841635717047-12.91841635717047-12.91841635717047-12.91841635717048-12.91841635717047-12.91841635717047-12.91841635717047-12.91841635717046-12.91841635717047-12.91841635717046-12.91841635717047QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91812153532482 -12.91812153532482 0 -12.91812153532482-12.91812153532482-12.91812153532482-12.91812153532481-12.91812153532482-12.91812153532482-12.91812153532481-12.91812153532481-12.91812153532482-12.91812153532482-12.91812153532482-12.91812153532482-12.91812153532481-12.91812153532482-12.91812153532481-12.91812153532481-12.91812153532482-12.91812153532481-12.91812153532481QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp 1 1.0e-14 6.9e-16 1.0e+00 -12.91839103491836 -12.918391034918359 0 -12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491836-12.91839103491835-12.91839103491836-12.91839103491836-12.91839103491835-12.91839103491836-12.91839103491835-12.91839103491835-12.91839103491835-12.91839103491835-12.91839103491835QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp 1 5.0e-14 8.3e-16 5.0e+00 -12.91855954617379 -12.91855954617378 0 -12.91855954617379-12.91855954617379-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617379-12.91855954617378-12.91855954617379-12.91855954617378-12.91855954617378-12.91855954617378-12.91855954617377-12.91855954617378-12.91855954617377-12.91855954617377QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp 1 9.0e-14 8.3e-16 9.0e+00 -12.91861259602525 -12.918612596025239 0 -12.91861259602525-12.91861259602525-12.91861259602525-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602525-12.91861259602523-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602524-12.91861259602523-12.91861259602523QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp 1 3.0e-14 8.3e-16 3.0e+00 -12.91839462799581 -12.918394627995809 0 -12.91839462799581-12.91839462799582-12.91839462799581-12.91839462799581-12.91839462799581-12.91839462799581-12.91839462799580-12.91839462799581-12.91839462799581-12.91839462799581-12.91839462799580-12.91839462799581-12.91839462799580-12.91839462799580-12.91839462799580-12.91839462799580-12.91839462799581-12.91839462799580-12.91839462799580QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp 1 2.0e-14 6.9e-16 2.0e+00 -12.90734521130708 -12.90734521130708 0 -12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130707-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708-12.90734521130708QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp 1 2.0e-14 8.3e-16 2.0e+00 -12.912834083299121 -12.912834083299121 0 -12.91283408329912-12.91283408329912-12.91283408329912-12.91283408329912-12.91283408329912-12.91283408329911-12.91283408329912-12.91283408329911-12.91283408329911-12.91283408329912-12.91283408329911-12.91283408329912-12.91283408329911-12.91283408329912-12.91283408329911-12.91283408329912-12.91283408329911-12.91283408329912-12.91283408329911QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp 1 4.0e-14 8.3e-16 4.0e+00 -12.91058208430419 -12.910582084304179 0 -12.91058208430419-12.91058208430419-12.91058208430419-12.91058208430419-12.91058208430419-12.91058208430419-12.91058208430418-12.91058208430419-12.91058208430418-12.91058208430419-12.91058208430418-12.91058208430419-12.91058208430418-12.91058208430418-12.91058208430418-12.91058208430418-12.91058208430418-12.91058208430418-12.91058208430418QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp 1 3.0e-14 3.0e-15 3.0e+00 -12.94682754743678 -12.94682754743676 0 -12.94682754743678-12.94682754743678-12.94682754743679-12.94682754743676-12.94682754743678-12.94682754743676-12.94682754743676-12.94682754743676-12.94682754743676-12.94682754743675-12.94682754743674-12.94682754743678-12.94682754743675-12.94682754743674-12.94682754743674-12.94682754743672-12.94682754743675-12.94682754743675-12.94682754743672QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp 1 4.0e-14 8.2e-16 4.0e+00 -12.92452860733718 -12.92452860733718 0 -12.92452860733719-12.92452860733718-12.92452860733718-12.92452860733719-12.92452860733719-12.92452860733717-12.92452860733718-12.92452860733718-12.92452860733718-12.92452860733718-12.92452860733717-12.92452860733719-12.92452860733717-12.92452860733718-12.92452860733717-12.92452860733717-12.92452860733717-12.92452860733717-12.92452860733717QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp 1 4.0e-14 8.2e-16 4.0e+00 -12.92123918724425 -12.92123918724425 0 -12.92123918724425-12.92123918724426-12.92123918724425-12.92123918724426-12.92123918724425-12.92123918724425-12.92123918724424-12.92123918724425-12.92123918724425-12.92123918724425-12.92123918724425-12.92123918724425-12.92123918724424-12.92123918724425-12.92123918724425-12.92123918724424-12.92123918724424-12.92123918724424-12.92123918724424QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp 1 1.0e-13 8.2e-16 1.0e+01 -12.91960951301941 -12.91960951301941 0 -12.91960951301941-12.91960951301942-12.91960951301941-12.91960951301942-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301941-12.91960951301940QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp 1 2.0e-14 8.3e-16 2.0e+00 -12.91867786991166 -12.91867786991166 0 -12.91867786991167-12.91867786991167-12.91867786991167-12.91867786991167-12.91867786991167-12.91867786991167-12.91867786991166-12.91867786991166-12.91867786991166-12.91867786991167-12.91867786991166-12.91867786991167-12.91867786991166-12.91867786991166-12.91867786991166-12.91867786991165-12.91867786991165-12.91867786991165-12.91867786991165QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp
QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp 7 1.0e-14 0.0e+00 1.0e+00 -27.430559483700002 -27.430559483700002 0 -27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837-27.4305594837QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp 1 2.0e-14 7.6e-16 2.0e+00 -27.995411661351529 -27.995411661351529 0 -27.99541166135153-27.99541166135154-27.99541166135154-27.99541166135153-27.99541166135154-27.99541166135155-27.99541166135154-27.99541166135153-27.99541166135153-27.99541166135153-27.99541166135153-27.99541166135154-27.99541166135153-27.99541166135154-27.99541166135154-27.99541166135153-27.99541166135153-27.99541166135152-27.99541166135153QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp 1 1.0e-14 7.6e-16 1.0e+00 -27.99615935895865 -27.996159358958639 0 -27.99615935895864-27.99615935895866-27.99615935895865-27.99615935895864-27.99615935895865-27.99615935895866-27.99615935895864-27.99615935895865-27.99615935895865-27.99615935895864-27.99615935895865-27.99615935895865-27.99615935895863-27.99615935895864-27.99615935895864-27.99615935895863-27.99615935895864-27.99615935895863-27.99615935895863QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp 7 1.0e-14 0.0e+00 1.0e+00 -58.781943551200001 -58.781943551200001 0 -58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -69.418645194099994 -69.418645194099994 0 -69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp 1 1.0e-13 2.0e-14 5.1e+00 -14.2064009962996 -14.20640099629961 0 -14.20640099629962-14.20640099629960-14.20640099629964-14.20640099629961-14.20640099629961-14.20640099629964-14.20640099629962-14.20640099629934-14.20640099629939-14.20640099629963-14.20640099629962-14.20640099629960-14.20640099629961-14.20640099629933-14.20640099629963-14.20640099629962-14.20640099629936-14.20640099629935-14.20640099629961QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.564420375899999 -14.564420375899999 0 -14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp 1 6.0e-14 4.4e-15 6.0e+00 -16.286464662188639 -16.286464662188639 0 -16.28646466218865-16.28646466218865-16.28646466218865-16.28646466218863-16.28646466218866-16.28646466218866-16.28646466218864-16.28646466218864-16.28646466218863-16.28646466218863-16.28646466218864-16.28646466218871-16.28646466218864-16.28646466218866-16.28646466218862-16.28646466218870-16.28646466218864-16.28646466218862-16.28646466218864QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp 1 3.0e-14 3.5e-15 3.0e+00 -14.206400996299481 -14.2064009962995 0 -14.20640099629951-14.20640099629949-14.20640099629949-14.20640099629951-14.20640099629949-14.20640099629950-14.20640099629950-14.20640099629951-14.20640099629948-14.20640099629948-14.20640099629950-14.20640099629953-14.20640099629945-14.20640099629949-14.20640099629950-14.20640099629949-14.20640099629952-14.20640099629950-14.20640099629947QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp 1 4.0e-14 1.1e-14 3.8e+00 -14.2064009962995 -14.206400996299489 0 -14.20640099629948-14.20640099629948-14.20640099629934-14.20640099629950-14.20640099629950-14.20640099629950-14.20640099629949-14.20640099629950-14.20640099629949-14.20640099629947-14.20640099629949-14.20640099629949-14.20640099629949-14.20640099629949-14.20640099629948-14.20640099629948-14.20640099629950-14.20640099629947-14.20640099629950QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 1.0e-13 1.8e-14 5.4e+00 -14.20640099629961 -14.20640099629961 0 -14.20640099629960-14.20640099629963-14.20640099629958-14.20640099629961-14.20640099629960-14.20640099629964-14.20640099629961-14.20640099629935-14.20640099629962-14.20640099629964-14.20640099629963-14.20640099629960-14.20640099629961-14.20640099629962-14.20640099629962-14.20640099629960-14.20640099629937-14.20640099629964-14.20640099629962QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp 1 1.0e-13 2.6e-15 1.0e+01 -14.93841856898772 -14.93841856898773 0 -14.93841856898771-14.93841856898774-14.93841856898772-14.93841856898773-14.93841856898770-14.93841856898772-14.93841856898774-14.93841856898770-14.93841856898774-14.93841856898777-14.93841856898773-14.93841856898773-14.93841856898773-14.93841856898772-14.93841856898772-14.93841856898773-14.93841856898773-14.93841856898774-14.93841856898772QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5593809075 -14.5593809075 0 -14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp
QMMM/QS/regtest-3/constr.inp 7 7.0e-12 0.0e+00 7.0e+02 -28.231415141199999 -28.231415141199999 0 -28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412QMMM/QS/regtest-3/constr.inp
QMMM/QS/regtest-3/constr_hb_mm.inp 1 7.0e-14 3.9e-15 7.0e+00 -30.728315242426049 -30.72831524242601 0 -30.72831524242602-30.72831524242605-30.72831524242602-30.72831524242602-30.72831524242601-30.72831524242599-30.72831524242600-30.72831524242600-30.72831524242599-30.72831524242601-30.72831524242599-30.72831524242604-30.72831524242613-30.72831524242613-30.72831524242613-30.72831524242597-30.72831524242597-30.72831524242599-30.72831524242598QMMM/QS/regtest-3/constr_hb_mm.inp
QMMM/QS/regtest-3/constr_hb_qm.inp 1 8.0e-14 3.3e-15 8.0e+00 -30.55019251857215 -30.550192518572111 0 -30.55019251857213-30.55019251857215-30.55019251857213-30.55019251857212-30.55019251857212-30.55019251857211-30.55019251857210-30.55019251857211-30.55019251857211-30.55019251857211-30.55019251857210-30.55019251857216-30.55019251857221-30.55019251857219-30.55019251857219-30.55019251857209-30.55019251857209-30.55019251857209-30.55019251857209QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 7.0e-14 4.7e-16 7.0e+00 -487.25602647620707 -487.25602647620701 0 -487.25602647620701-487.25602647620701-487.25602647620701-487.25602647620690-487.25602647620701-487.25602647620713-487.25602647620713-487.25602647620707-487.25602647620696-487.25602647620713-487.25602647620696-487.25602647620724-487.25602647620696-487.25602647620701-487.25602647620701-487.25602647620684-487.25602647620690-487.25602647620690-487.25602647620684QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 2.0e-14 3.5e-16 2.0e+00 -487.3189844762976 -487.31898447629754 0 -487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629749-487.31898447629766-487.31898447629749-487.31898447629760-487.31898447629749-487.31898447629749-487.31898447629760-487.31898447629754-487.31898447629771-487.31898447629754-487.31898447629737-487.31898447629737-487.31898447629749-487.31898447629749QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 3.0e-14 2.3e-16 3.0e+00 -488.02714101493734 -488.02714101493734 0 -488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493723-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493723-488.02714101493723-488.02714101493729-488.02714101493723QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
QMMM/QS/regtest-3/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.171314409831E+02 -17.131440983099999 0 -0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 2.0e-10 9.4e-11 2.1e+00 -291.98859621184181 -291.98859621276398 0 -291.98859621198176-291.98859624003637-291.98859621189604-291.98859621208715-291.98859621212034-291.98859624001221-291.98859621180742-291.98859624007054-291.98859621193191-291.98859621276398-291.98859621255917-291.98859624023083-291.98859621905808-291.98859621201098-291.98859621198307-291.98859621971053-291.98859621916972-291.98859621963203-291.98859621964118QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 3.2e-13 3.1e+00 -14.78512402427952 -14.78512402428014 0 -14.78512402428029-14.78512402427922-14.78512402428029-14.78512402427915-14.78512402427915-14.78512402428485-14.78512402428261-14.78512402428125-14.78512402428261-14.78512402428193-14.78512402427943-14.78512402427971-14.78512402428115-14.78512402427732-14.78512402427907-14.78512402427545-14.78512402427984-14.78512402428014-14.78512402428061QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.08375440731388 -0.083754407313879994 0 -0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 2.7e-11 1.5e+00 -0.033069372414310003 -0.03306937241447 0 -0.03306937241471-0.03306937241358-0.03306937241471-0.03306937241472-0.03306937241472-0.03306937241390-0.03306937241448-0.03306937241390-0.03306937241448-0.03306937241453-0.03306937241443-0.03306937241380-0.03306937241447-0.03306937241456-0.03306937241459-0.03306937241421-0.03306937241442-0.03306937241421-0.03306937241421QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.083754407314119997 -0.083754407314119997 0 -0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 3.0e-11 1.6e-11 1.9e+00 -0.033069366767330001 -0.033069366767460001 0 -0.03306936676769-0.03306936676700-0.03306936676769-0.03306936676751-0.03306936676751-0.03306936676700-0.03306936676764-0.03306936676700-0.03306936676764-0.03306936676746-0.03306936676739-0.03306936676693-0.03306936676769-0.03306936676755-0.03306936676752-0.03306936676735-0.03306936676733-0.03306936676735-0.03306936676735QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 8.0e-14 1.3e-15 8.0e+00 -16.691503876219247 -16.691503876219247 0 -16.691503876219244-16.691503876219244-16.691503876219247-16.691503876219244-16.691503876219244-16.691503876219247-16.691503876219254-16.691503876219254-16.691503876219254-16.691503876219254-16.691503876219258-16.691503876219244-16.691503876219226-16.691503876219254-16.691503876219258-16.691503876219244-16.691503876219247-16.691503876219251-16.691503876219247QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 2.2e-11 2.3e+01 0.318940758387 0.31894075838699998 0 0.318940758388 0.3189407583870.3189407583870.318940758386 0.318940758386 0.3189407583870.3189407583870.318940758387 0.3189407583870.3189407583800.318940758387 0.3189407583870.318940758387QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp 75 5.0e-10 2.2e-11 2.3e+01 0.318940758387 0.31894075838699998 0 0.318940758387 0.3189407583870.3189407583860.318940758388 0.318940758387 0.3189407583880.3189407583850.318940758387 0.3189407583870.3189407583800.318940758387 0.3189407583870.318940758387QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp 11 1.0e-09 7.8e-10 1.3e+00 -2.564762048904492 -2.5647620481090239 0 -2.564762048052329 -2.564762048124521-2.564762048065909-2.564762048109024 -2.564762048169961 -2.564762048196344-2.564762048976497-2.564762048209125 -2.564762048079543-2.564762050109591-2.564762048055969 -2.564762048048385-2.564762048083610QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 7.9e-10 2.5e+00 -2.564762048791228 -2.5647620480912399 0 -2.564762048125802 -2.564762047946539-2.564762048142926-2.564762048091240 -2.564762047959791 -2.564762048014012-2.564762048858368-2.564762048013237 -2.564762048138211-2.564762050109182-2.564762048029453 -2.564762048090572-2.564762048138592QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp 1 2.0e-11 1.3e-13 1.6e+02 -2.95332848940723 -2.9533284894072098 0 -2.95332848940713 -2.95332848940710-2.95332848940721-2.95332848940723 -2.95332848940683 -2.95332848940711-2.95332848940748-2.95332848940722 -2.95332848940743-2.95332848940715-2.95332848940719 -2.95332848940744-2.95332848940729QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp 7 7.0e-12 3.6e-12 2.0e+00 -28.042197352500001 -28.042197352500001 0 -28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973526 -28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp 1 2.0e-14 2.4e-15 2.0e+00 -156.88271046728136 -156.88271046728133 0 -156.88271046728138-156.88271046728133-156.88271046728141-156.88271046728164-156.88271046728170-156.88271046728113-156.88271046728121-156.88271046728110-156.88271046728107-156.88271046728156-156.88271046728153-156.88271046728138 -156.88271046728133-156.88271046728119-156.88271046728099-156.88271046728119-156.88271046728110-156.88271046728119QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp 1 4.0e-14 2.3e-15 4.0e+00 -16.93909155475008 -16.93909155475011 0 -16.93909155475007-16.93909155475008-16.93909155475008-16.93909155475010-16.93909155475011-16.93909155475012-16.93909155475012-16.93909155475011-16.93909155475012-16.93909155475010-16.93909155475009-16.93909155475010 -16.93909155475011-16.93909155475012-16.93909155475013-16.93909155475013-16.93909155475013-16.93909155475012QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 5.7e-12 1.8e+00 -17.6043379384 -17.6043379384 0 -0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02 -0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976103 -1.11673069976103 0 -1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp 1 4.0e-12 8.9e-15 4.0e+02 -1.11673069976103 -1.11673069976103 0 -1.11673069976103-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976102-1.11673069976103-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976102-1.11673069976102-1.11673069976102QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp 1 4.0e-12 2.7e-13 1.5e+01 -1.1544043800683801 -1.15440438006408 0 -1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006377-1.15440438006409-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006382-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006377-1.15440438006377-1.15440438006408-1.15440438006377-1.15440438006408QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976121 -1.1167306997612101 0 -1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp 1 9.0e-14 9.2e-15 9.0e+00 -1.1152014505430301 -1.1152014505430199 0 -1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054303-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054303-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0e-13 1.7e-13 2.9e+00 -28.00745026096176 -28.007450260960599 0 -28.00745026095939-28.00745026095574-28.00745026095939-28.00745026096381-28.00745026096381-28.00745026096223-28.00745026095836-28.00745026095740-28.00745026096318-28.00745026096083-28.00745026096192-28.00745026096278-28.00745026095880-28.00745026096060-28.00745026095682-28.00745026096534-28.00745026095690-28.00745026096407-28.00745026095885QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
QMMM/QS/regtest-shell-pol/input_rigid.inp 11 1.0e-11 4.6e-12 2.2e+00 -178.836492429973987 -178.8364924297438 0 -178.836492429743885-178.836492429208676-178.836492429802490-178.836492429744936-178.836492429743799-178.836492429219902-178.836492429772250-178.836492429234028-178.836492429776058-178.836492429837875-178.836492429847738-178.836492429169027-178.836492428960639-178.836492429759517-178.836492429802860-178.836492429011287-178.836492428928238-178.836492429034223-178.836492429034223QMMM/QS/regtest-shell-pol/input_rigid.inp
QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 4.5e-12 2.2e+00 -178.836492433542986 -178.83649243329339 0 -178.836492433325049-178.836492432755392-178.836492433335792-178.836492433293387-178.836492433306773-178.836492432764544-178.836492433322974-178.836492432775145-178.836492433318654-178.836492433403066-178.836492433374502-178.836492432718558-178.836492432535152-178.836492433310156-178.836492433348184-178.836492432575227-178.836492432482885-178.836492432588813-178.836492432588784QMMM/QS/regtest-shell-pol/input_shell.inp
QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.664207876421E+03 -664.20787642100004 0 -0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -481.71605988300001 -481.71605988300001 0 -0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
QMMM/SE/regtest/h2_dbg_-2.inp 3 1.0e-14 0.0e+00 1.0e+00 -14.74473538369448 -14.744735383694479 0 -14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448QMMM/SE/regtest/h2_dbg_-2.inp
QMMM/SE/regtest/h2_dbg_-2_2.inp 3 1.0e-14 1.8e-16 1.0e+00 -316.51427641772011 -316.51427641772011 0 -316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772005-316.51427641772005-316.51427641772005-316.51427641772005QMMM/SE/regtest/h2_dbg_-2_2.inp
QMMM/SE/regtest/h2_dbg_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.752127006152E-02 -0.0075212700615200001 0 -0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02QMMM/SE/regtest/h2_dbg_0.inp
QMMM/SE/regtest/h2_dbg_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.744910443617E-01 0.074491044361699996 0 0.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-01QMMM/SE/regtest/h2_dbg_1.inp
QMMM/SE/regtest/mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.713831957463E+02 -71.383195746300004 0 -0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02QMMM/SE/regtest/mol.inp
QMMM/SE/regtest/mol_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376904929147E+02 -37.690492914700002 0 -0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02QMMM/SE/regtest/mol_CSVR_gen1.inp
QMMM/SE/regtest/mol_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376750907406E+02 -37.675090740599998 0 -0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02QMMM/SE/regtest/mol_CSVR_gen2.inp
QMMM/SE/regtest/mol_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.377007451987E+02 -37.700745198699998 0 -0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02QMMM/SE/regtest/mol_CSVR_gen3.inp
QMMM/SE/regtest/mol_sph_cut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707096968263E+02 -70.709696826300004 0 -0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02QMMM/SE/regtest/mol_sph_cut.inp
QMMM/SE/regtest/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127773471727E+02 -12.777347172700001 0 -0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02QMMM/SE/regtest/water_3.inp
QMMM/SE/regtest/water_3_NOwalls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127907027267E+02 -12.790702726699999 0 -0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02QMMM/SE/regtest/water_3_NOwalls.inp
QMMM/SE/regtest/water_3_fdbg.inp 3 1.0e-14 1.6e-16 1.0e+00 -348.94150458005100 -348.94150458005095 0 -348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005095-348.94150458005089-348.94150458005095-348.94150458005089-348.94150458005095-348.94150458005095-348.94150458005100-348.94150458005095-348.94150458005100-348.94150458005089-348.94150458005095-348.94150458005100-348.94150458005089-348.94150458005089QMMM/SE/regtest/water_3_fdbg.inp
QMMM/SE/regtest/water_3_fdbg_inv.inp 3 1.0e-14 3.2e-16 1.0e+00 -352.12828908277055 -352.12828908277055 0 -352.12828908277055-352.12828908277044-352.12828908277055-352.12828908277055-352.12828908277055-352.12828908277044-352.12828908277055-352.12828908277044-352.12828908277055-352.12828908277044-352.12828908277044-352.12828908277055-352.12828908277061-352.12828908277049-352.12828908277049-352.12828908277061-352.12828908277055-352.12828908277044-352.12828908277044QMMM/SE/regtest/water_3_fdbg_inv.inp
QMMM/SE/regtest/water_3_full.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719912 -12.8190719912 0 -12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912QMMM/SE/regtest/water_3_full.inp
QMMM/SE/regtest/water_3_full_num.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719693 -12.819071969299999 0 -12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693QMMM/SE/regtest/water_3_full_num.inp
QMMM/SE/regtest/water_3_walls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127764135533E+02 -12.776413553299999 0 -0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02QMMM/SE/regtest/water_3_walls.inp
QMMM/SE/regtest/water_3_walls_q.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127866977452E+02 -12.7866977452 0 -0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02QMMM/SE/regtest/water_3_walls_q.inp
QMMM/SE/regtest/zwitt.inp 2 6.0e-12 0.0e+00 6.0e+02 -0.336338875788E+02 -33.6338875788 0 -0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02QMMM/SE/regtest/zwitt.inp
QMMM/SE/regtest_2/Si_tersoff_qmmm.inp 3 2.0e-13 4.7e-14 4.2e+00 -3418.0680930896369 -3418.0680930896497 0 -3418.06809308961874-3418.06809308948868-3418.06809308961874-3418.06809308977927-3418.06809308977927-3418.06809308948868-3418.06809308961238-3418.06809308969287-3418.06809308964966-3418.06809308964966-3418.06809308971151-3418.06809308968650-3418.06809308963693-3418.06809308968650-3418.06809308966194-3418.06809308969287-3418.06809308950733-3418.06809308970514-3418.06809308962465QMMM/SE/regtest_2/Si_tersoff_qmmm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913069017786E+01 -9.13069017786 0 -0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913127863162E+01 -9.1312786316200008 0 -0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp
QMMM/SE/regtest_2/water_colv_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128071776255E+02 -12.8071776255 0 -0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02QMMM/SE/regtest_2/water_colv_excl_mm.inp
QMMM/SE/regtest_2/water_colv_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128078086386E+02 -12.807808638599999 0 -0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02QMMM/SE/regtest_2/water_colv_excl_qm.inp
QMMM/SE/regtest_2/water_fixd_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128094856912E+02 -12.809485691200001 0 -0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02QMMM/SE/regtest_2/water_fixd_excl_mm.inp
QMMM/SE/regtest_2/water_fixd_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128087667071E+02 -12.8087667071 0 -0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02QMMM/SE/regtest_2/water_fixd_excl_qm.inp
QMMM/SE/regtest_2/water_g3x3_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128057061878E+02 -12.8057061878 0 -0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02QMMM/SE/regtest_2/water_g3x3_excl_mm.inp
QMMM/SE/regtest_2/water_g3x3_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128090813557E+02 -12.8090813557 0 -0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02QMMM/SE/regtest_2/water_g3x3_excl_qm.inp
QMMM/xTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77019903371505 -5.7701990337150502 0 -5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505QMMM/xTB/regtest/epc_1.inp
QMMM/xTB/regtest/epc_2.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.77017237045416 -5.7701723704541603 0 -5.77017237045416-5.77017237045415-5.77017237045416-5.77017237045415-5.77017237045415-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416QMMM/xTB/regtest/epc_2.inp
QMMM/xTB/regtest/epc_3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77019903371505 -5.7701990337150502 0 -5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505-5.77019903371505QMMM/xTB/regtest/epc_3.inp
QMMM/xTB/regtest/epc_4.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.77021119364704 -5.7702111936470297 0 -5.77021119364704-5.77021119364704-5.77021119364704-5.77021119364704-5.77021119364704-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364703-5.77021119364704-5.77021119364703-5.77021119364703-5.77021119364704-5.77021119364704-5.77021119364704QMMM/xTB/regtest/epc_4.inp
QMMM/xTB/regtest/wdim_nonscc.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.77017237045416 -5.7701723704541603 0 -5.77017237045416-5.77017237045415-5.77017237045416-5.77017237045415-5.77017237045415-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416QMMM/xTB/regtest/wdim_nonscc.inp
QMMM/xTB/regtest/wdim_scc.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.77017237045416 -5.7701723704541603 0 -5.77017237045416-5.77017237045415-5.77017237045416-5.77017237045415-5.77017237045415-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416-5.77017237045416QMMM/xTB/regtest/wdim_scc.inp
QMMM/xTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.76659939304634 -5.7665993930463397 0 -5.76659939304634-5.76659939304633-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634QMMM/xTB/regtest/wdimmc_nonscc.inp
QMMM/xTB/regtest/wdimmc_scc.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.76659939304634 -5.7665993930463397 0 -5.76659939304634-5.76659939304633-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304633-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634-5.76659939304634QMMM/xTB/regtest/wdimmc_scc.inp
QS/C.inp 1 7.0e-12 0.0e+00 7.0e+02 -5.3386305984555102 -5.3386305984555102 0 -5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551-5.33863059845551QS/C.inp
QS/regtest-admm-1/CH3-BP-MO_DIAG.inp 1 1.0e-13 1.5e-14 6.7e+00 -7.36936246289266 -7.3693624628927301 0 -7.36936246289272-7.36936246289270-7.36936246289272-7.36936246289272-7.36936246289272-7.36936246289270-7.36936246289273-7.36936246289269-7.36936246289273-7.36936246289274-7.36936246289274-7.36936246289271 -7.36936246289268-7.36936246289276-7.36936246289280-7.36936246289284-7.36936246289283-7.36936246289283QS/regtest-admm-1/CH3-BP-MO_DIAG.inp
QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp 1 1.0e-13 1.6e-14 6.1e+00 -7.36936246289266 -7.3693624628927301 0 -7.36936246289272-7.36936246289271-7.36936246289272-7.36936246289272-7.36936246289272-7.36936246289270-7.36936246289273-7.36936246289270-7.36936246289273-7.36936246289273-7.36936246289274-7.36936246289272 -7.36936246289268-7.36936246289276-7.36936246289280-7.36936246289285-7.36936246289284-7.36936246289284QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp
QS/regtest-admm-1/CH3-BP-NONE.inp 1 5.0e-13 3.3e-14 1.5e+01 -7.36784986949225 -7.3678498694923 0 -7.36784986949229-7.36784986949234-7.36784986949230-7.36784986949230-7.36784986949229-7.36784986949223-7.36784986949231-7.36784986949224-7.36784986949230-7.36784986949228-7.36784986949236-7.36784986949230 -7.36784986949223-7.36784986949227-7.36784986949241-7.36784986949254-7.36784986949249-7.36784986949247QS/regtest-admm-1/CH3-BP-NONE.inp
QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp 1 5.0e-14 0.0e+00 5.0e+00 -7.39804794174094 -7.3980479417409901 0 -7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099 -7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099-7.39804794174099QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp
QS/regtest-admm-1/H2O-admm-emd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.167643118101E+02 -16.764311810100001 0 -0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02 -0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02QS/regtest-admm-1/H2O-admm-emd.inp
QS/regtest-admm-2/CH3-BP-CAUCHY.inp 1 1.0e-13 1.5e-14 6.7e+00 -7.36936246289266 -7.3693624628927301 0 -7.36936246289272-7.36936246289270-7.36936246289272-7.36936246289273-7.36936246289273-7.36936246289271-7.36936246289273-7.36936246289269-7.36936246289273-7.36936246289274-7.36936246289275-7.36936246289272 -7.36936246289268-7.36936246289276-7.36936246289280-7.36936246289284-7.36936246289283-7.36936246289284QS/regtest-admm-2/CH3-BP-CAUCHY.inp
QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp 1 6.0e-14 1.3e-15 6.0e+00 -7.4008208037285002 -7.4008208037285099 0 -7.40082080372850-7.40082080372851-7.40082080372851-7.40082080372851-7.40082080372851-7.40082080372850-7.40082080372850-7.40082080372851-7.40082080372850-7.40082080372850-7.40082080372851-7.40082080372851 -7.40082080372850-7.40082080372851-7.40082080372850-7.40082080372850-7.40082080372850-7.40082080372851QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp
QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp 1 6.0e-14 1.5e-14 4.0e+00 -7.36936246289266 -7.3693624628927301 0 -7.36936246289272-7.36936246289269-7.36936246289272-7.36936246289273-7.36936246289272-7.36936246289269-7.36936246289273-7.36936246289270-7.36936246289272-7.36936246289274-7.36936246289275-7.36936246289272 -7.36936246289267-7.36936246289275-7.36936246289280-7.36936246289284-7.36936246289284-7.36936246289283QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp
QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 6.0e-14 1.3e-15 6.0e+00 -7.4008208037285002 -7.4008208037285099 0 -7.40082080372851-7.40082080372851-7.40082080372851-7.40082080372850-7.40082080372851-7.40082080372851-7.40082080372851-7.40082080372851-7.40082080372850-7.40082080372850-7.40082080372850-7.40082080372851 -7.40082080372850-7.40082080372850-7.40082080372850-7.40082080372850-7.40082080372851-7.40082080372851QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp
QS/regtest-admm-2/CH4-BP-MO_DIAG.inp 1 2.0e-13 6.1e-14 3.3e+00 -8.07859057522359 -8.0785905752238705 0 -8.07859057522395-8.07859057522338-8.07859057522395-8.07859057522376-8.07859057522376-8.07859057522392-8.07859057522389-8.07859057522392-8.07859057522387-8.07859057522387-8.07859057522380-8.07859057522403 -8.07859057522359-8.07859057522395-8.07859057522395-8.07859057522352-8.07859057522383-8.07859057522382QS/regtest-admm-2/CH4-BP-MO_DIAG.inp
QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp 1 2.0e-13 6.1e-14 3.3e+00 -8.07859057522359 -8.0785905752238705 0 -8.07859057522394-8.07859057522338-8.07859057522394-8.07859057522376-8.07859057522376-8.07859057522392-8.07859057522387-8.07859057522392-8.07859057522388-8.07859057522387-8.07859057522380-8.07859057522404 -8.07859057522359-8.07859057522396-8.07859057522395-8.07859057522352-8.07859057522382-8.07859057522383QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp
QS/regtest-admm-2/CH4-BP-NONE.inp 1 2.0e-13 7.2e-14 2.8e+00 -8.07630758920049 -8.0763075892008196 0 -8.07630758920089-8.07630758920024-8.07630758920088-8.07630758920068-8.07630758920068-8.07630758920086-8.07630758920082-8.07630758920086-8.07630758920083-8.07630758920081-8.07630758920072-8.07630758920100 -8.07630758920049-8.07630758920091-8.07630758920090-8.07630758920040-8.07630758920076-8.07630758920076QS/regtest-admm-2/CH4-BP-NONE.inp
QS/regtest-admm-3/CH4-BP-CAUCHY.inp 1 2.0e-13 6.1e-14 3.3e+00 -8.07859057522359 -8.0785905752238705 0 -8.07859057522395-8.07859057522338-8.07859057522395-8.07859057522376-8.07859057522376-8.07859057522391-8.07859057522387-8.07859057522392-8.07859057522388-8.07859057522387-8.07859057522380-8.07859057522403 -8.07859057522360-8.07859057522396-8.07859057522396-8.07859057522352-8.07859057522382-8.07859057522382QS/regtest-admm-3/CH4-BP-CAUCHY.inp
QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp 1 3.0e-14 0.0e+00 3.0e+00 -8.07921185105474 -8.0792118510547404 0 -8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474 -8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp
QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp 1 2.0e-13 6.1e-14 3.3e+00 -8.07859057522359 -8.0785905752238705 0 -8.07859057522394-8.07859057522338-8.07859057522395-8.07859057522376-8.07859057522376-8.07859057522392-8.07859057522388-8.07859057522392-8.07859057522387-8.07859057522386-8.07859057522380-8.07859057522404 -8.07859057522360-8.07859057522396-8.07859057522395-8.07859057522351-8.07859057522383-8.07859057522383QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp
QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3.0e-14 1.1e-15 3.0e+00 -8.07921185105474 -8.0792118510547404 0 -8.07921185105474-8.07921185105474-8.07921185105475-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105474-8.07921185105475 -8.07921185105474-8.07921185105474-8.07921185105475-8.07921185105474-8.07921185105474-8.07921185105474QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp
QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp 1 3.0e-14 1.1e-15 3.0e+00 -8.0771213619812094 -8.0771213619812094 0 -8.07712136198120-8.07712136198121-8.07712136198120-8.07712136198120-8.07712136198121-8.07712136198120-8.07712136198121-8.07712136198121-8.07712136198121-8.07712136198121-8.07712136198121-8.07712136198120 -8.07712136198121-8.07712136198120-8.07712136198121-8.07712136198121-8.07712136198121-8.07712136198121QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp
QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp 1 2.0e-07 1.6e-10 1.2e+03 -0.49529003346435002 -0.49529003347178002 0 -0.49529003345464-0.49529003345304-0.49529003348275-0.49529003339089-0.49529003343759-0.49529003348648-0.49529003350265-0.49529003350813-0.49529003347645-0.49529003348347-0.49529003344820-0.49529003343697 -0.49529003347178-0.49529003351278-0.49529003345250-0.49529003345472-0.49529003344677-0.49529003350922QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp
QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp 1 3.0e-13 2.2e-14 1.4e+01 -0.45795647554813002 -0.45795647554813002 0 -0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554814-0.45795647554813-0.45795647554813-0.45795647554813 -0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp
QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3.0e-14 1.3e-15 3.0e+00 -34.07703448824591 -34.077034488245921 0 -34.07703448824591-34.07703448824595-34.07703448824593-34.07703448824588-34.07703448824590-34.07703448824594-34.07703448824596-34.07703448824592-34.07703448824595-34.07703448824589-34.07703448824594-34.07703448824590 -34.07703448824591-34.07703448824592-34.07703448824593-34.07703448824591-34.07703448824592-34.07703448824591QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp
QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp 1 5.0e-14 8.3e-16 5.0e+00 -34.077112055408371 -34.077112055408371 0 -34.07711205540836-34.07711205540839-34.07711205540837-34.07711205540835-34.07711205540834-34.07711205540839-34.07711205540840-34.07711205540837-34.07711205540839-34.07711205540834-34.07711205540838-34.07711205540834 -34.07711205540836-34.07711205540836-34.07711205540837-34.07711205540834-34.07711205540838-34.07711205540838QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp
QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp 1 3.0e-14 1.5e-15 3.0e+00 -34.07703448824591 -34.077034488245907 0 -34.07703448824591-34.07703448824594-34.07703448824591-34.07703448824588-34.07703448824589-34.07703448824594-34.07703448824596-34.07703448824593-34.07703448824594-34.07703448824589-34.07703448824591-34.07703448824590 -34.07703448824591-34.07703448824593-34.07703448824593-34.07703448824590-34.07703448824592-34.07703448824592QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp
QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8.0e-13 0.0e+00 8.0e+01 -0.49553675525916002 -0.49553675525916002 0 -0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916 -0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916-0.49553675525916QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp
QS/regtest-admm-4/MD-1.inp 1 2.0e-10 3.8e-11 5.3e+00 -8.0907001008828097 -8.0907001007987507 0 -8.09070010079872-8.09070010079875-8.09070010079873-8.09070010053447-8.09070010053447-8.09070010110667-8.09070010110669-8.09070010110672-8.09070010110667-8.09070010110664-8.09070010110671-8.09070010079472 -8.09070010053272-8.09070010053271-8.09070010053447-8.09070010108435-8.09070010110266-8.09070010108433QS/regtest-admm-4/MD-1.inp
QS/regtest-admm-4/MD-2_OT.inp 1 1.0e-10 7.7e-11 1.3e+00 -8.0881569069021495 -8.0881569072726798 0 -8.08815690665702-8.08815690665704-8.08815690665702-8.08815690684893-8.08815690684895-8.08815690727665-8.08815690727661-8.08815690727664-8.08815690727657-8.08815690730892-8.08815690727660-8.08815690665302 -8.08815690676762-8.08815690676759-8.08815690684896-8.08815690730897-8.08815690727268-8.08815690730896QS/regtest-admm-4/MD-2_OT.inp
QS/regtest-admm-4/MD-2_no_OT.inp 1 2.0e-11 1.0e-11 1.9e+00 -8.0881759470416394 -8.0881759470416394 0 -8.08817594704164-8.08817594704163-8.08817594704164-8.08817594704164-8.08817594704164-8.08817594712532-8.08817594712532-8.08817594712532-8.08817594712531-8.08817594712531-8.08817594712531-8.08817594703765 -8.08817594704126-8.08817594704126-8.08817594704164-8.08817594712532-8.08817594712134-8.08817594712532QS/regtest-admm-4/MD-2_no_OT.inp
QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp 1 3.0e-14 1.5e-15 3.0e+00 -34.077034488245907 -34.077034488245907 0 -34.07703448824591-34.07703448824595-34.07703448824591-34.07703448824588-34.07703448824589-34.07703448824594-34.07703448824596-34.07703448824591-34.07703448824596-34.07703448824589-34.07703448824592-34.07703448824590 -34.07703448824591-34.07703448824593-34.07703448824590-34.07703448824592-34.07703448824592-34.07703448824593QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp
QS/regtest-admm-dm/CH3-BP-McWeeny.inp 1 2.0e-13 1.8e-14 1.1e+01 -7.36936245524869 -7.3693624552487504 0 -7.36936245524874-7.36936245524874-7.36936245524874-7.36936245524875-7.36936245524875-7.36936245524873-7.36936245524876-7.36936245524872-7.36936245524875-7.36936245524870-7.36936245524878-7.36936245524874 -7.36936245524870-7.36936245524878-7.36936245524883-7.36936245524888-7.36936245524886-7.36936245524887QS/regtest-admm-dm/CH3-BP-McWeeny.inp
QS/regtest-admm-dm/CH3-BP-NONE_DM.inp 1 5.0e-13 3.4e-14 1.5e+01 -7.36784986949224 -7.3678498694923 0 -7.36784986949230-7.36784986949235-7.36784986949229-7.36784986949230-7.36784986949229-7.36784986949223-7.36784986949230-7.36784986949222-7.36784986949231-7.36784986949228-7.36784986949236-7.36784986949230 -7.36784986949223-7.36784986949227-7.36784986949242-7.36784986949255-7.36784986949248-7.36784986949249QS/regtest-admm-dm/CH3-BP-NONE_DM.inp
QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp 1 5.0e-14 1.3e-15 5.0e+00 -7.3980478715044704 -7.3980478715044704 0 -7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150448-7.39804787150447-7.39804787150447-7.39804787150448-7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150448 -7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150447-7.39804787150448QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp
QS/regtest-admm-dm/CH4-BP-NONE_DM.inp 1 2.0e-13 7.1e-14 2.8e+00 -8.07630758920049 -8.0763075892010008 0 -8.07630758920108-8.07630758920043-8.07630758920109-8.07630758920088-8.07630758920088-8.07630758920105-8.07630758920100-8.07630758920105-8.07630758920101-8.07630758920099-8.07630758920090-8.07630758920119 -8.07630758920067-8.07630758920110-8.07630758920110-8.07630758920060-8.07630758920094-8.07630758920094QS/regtest-admm-dm/CH4-BP-NONE_DM.inp
QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp 1 5.0e-14 1.1e-15 5.0e+00 -8.07712135364430 -8.0771213536442996 0 -8.07712135364430-8.07712135364429-8.07712135364429-8.07712135364429-8.07712135364430-8.07712135364430-8.07712135364430-8.07712135364430-8.07712135364430-8.07712135364429-8.07712135364430-8.07712135364430 -8.07712135364430-8.07712135364429-8.07712135364430-8.07712135364430-8.07712135364429-8.07712135364430QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp
QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp 1 3.0e-13 0.0e+00 3.0e+01 -0.45795647554813002 -0.45795647554813002 0 -0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813 -0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813-0.45795647554813QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp
QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp 1 8.0e-10 4.5e-10 1.8e+00 -7.5179808359330904 -7.5179808355206301 0 -7.51798083291516-7.51798083291509-7.51798083291516-7.51798083291511-7.51798083291513-7.51798083552063-7.51798083552066-7.51798083552066-7.51798083552065-7.51798083291515-7.51798083291515-7.51798083291511 -7.51798083890910-7.51798083890909-7.51798083821005-7.51798083821003-7.51798083589111-7.51798083821004QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp
QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp 1 9.0e-09 7.4e-10 1.2e+01 -7.5179808315842704 -7.5179808341757601 0 -7.51798083454636-7.51798083454636-7.51798083454636-7.51798083154222-7.51798083154222-7.51798083417576-7.51798083417576-7.51798083417576-7.51798083417576-7.51798083158408-7.51798082858123-7.51798082858134 -7.51798083423142-7.51798083423142-7.51798083460192-7.51798083685735-7.51798083433864-7.51798083685735QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp
QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp 1 1.0e-13 6.3e-16 1.0e+01 -16.85527517093382 -16.85527517093383 0 -16.85527517093382-16.85527517093382-16.85527517093383-16.85527517093384-16.85527517093383-16.85527517093383-16.85527517093383-16.85527517093382-16.85527517093383-16.85527517093383-16.85527517093383-16.85527517093382 -16.85527517093383-16.85527517093383-16.85527517093383-16.85527517093384-16.85527517093384-16.85527517093383QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp
QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp 1 1.0e-13 1.3e-15 1.0e+01 -16.86300163905324 -16.86300163905327 0 -16.86300163905326-16.86300163905328-16.86300163905325-16.86300163905327-16.86300163905328-16.86300163905325-16.86300163905327-16.86300163905326-16.86300163905327-16.86300163905326-16.86300163905327-16.86300163905328 -16.86300163905326-16.86300163905328-16.86300163905327-16.86300163905328-16.86300163905328-16.86300163905327QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp
QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp 1 1.0e-10 4.6e-15 1.0e+04 -16.85655784132832 -16.856557841328272 0 -16.85655784132826-16.85655784132831-16.85655784132826-16.85655784132824-16.85655784132824-16.85655784132826-16.85655784132827-16.85655784132827-16.85655784132828-16.85655784132828-16.85655784132823-16.85655784132828 -16.85655784132828-16.85655784132826-16.85655784132833-16.85655784132829-16.85655784132835-16.85655784132828QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp
QS/regtest-admm-qps/H2O-ADMMS.inp 1 2.0e-10 3.6e-15 2.0e+04 -16.85334183947312 -16.853341839473131 0 -16.85334183947308-16.85334183947309-16.85334183947313-16.85334183947308-16.85334183947307-16.85334183947311-16.85334183947311-16.85334183947309-16.85334183947314-16.85334183947307-16.85334183947314-16.85334183947310 -16.85334183947317-16.85334183947315-16.85334183947313-16.85334183947315-16.85334183947319-16.85334183947315QS/regtest-admm-qps/H2O-ADMMS.inp
QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp 1 1.0e-13 1.6e-14 6.1e+00 -28.66538183257266 -28.665381832572439 0 -28.66538183257235-28.66538183257212-28.66538183257207-28.66538183257254-28.66538183257244-28.66538183257215-28.66538183257197-28.66538183257258-28.66538183257235-28.66538183257223-28.66538183257273-28.66538183257260 -28.66538183257239-28.66538183257260-28.66538183257266-28.66538183257267-28.66538183257279-28.66538183257224QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp
QS/regtest-admm-qps/O2-triplett-ADMMS.inp 1 1.0e-10 4.4e-11 2.3e+00 -31.21968910682203 -31.219689107093011 0 -31.21968910656225-31.21968910709301-31.21968910686032-31.21968910623142-31.21968910640037-31.21968910686332-31.21968910735933-31.21968910755250-31.21968910745433-31.21968910648125-31.21968910720384-31.21968910715529 -31.21968910713951-31.21968910743576-31.21968910691256-31.21968910660311-31.21968910572046-31.21968910730903QS/regtest-admm-qps/O2-triplett-ADMMS.inp
QS/regtest-all-electron/H2O-rhotot-cube.inp 27 1.0e-14 0.0e+00 1.0e+00 -9.9999990366 -9.9999990366000002 0 -9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366-9.9999990366QS/regtest-all-electron/H2O-rhotot-cube.inp
QS/regtest-all-electron/H2O-xrd.inp 26 1.0e-14 0.0e+00 1.0e+00 -9.9999991403 -9.9999991402999999 0 -9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403-9.9999991403QS/regtest-all-electron/H2O-xrd.inp
QS/regtest-all-electron/NO2-rhotot-cube.inp 28 1.0e-14 0.0e+00 1.0e+00 -1.0000002244 -1.0000002243999999 0 -1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244-1.0000002244QS/regtest-all-electron/NO2-rhotot-cube.inp
QS/regtest-almo-1/almo-d.inp 11 9.0e-12 1.6e-12 5.7e+00 -85.963944793676802 -85.963944793541131 0 -85.963944793510166-85.963944793676816-85.963944793537408-85.963944793506982-85.963944793506968-85.963944793676788-85.963944793613322-85.963944793639413-85.963944793506940-85.963944793541117-85.963944793598358-85.963944793676802-85.963944793510166-85.963944793549246-85.963944793537436-85.963944793510137-85.963944793661156-85.963944793541131-85.963944793541131QS/regtest-almo-1/almo-d.inp
QS/regtest-almo-1/almo-fullx-then-scf.inp 11 1.0e-12 8.3e-16 1.0e+02 -137.653043387705907 -137.65304338770596 0 -137.653043387705992-137.653043387705964-137.653043387705964-137.653043387706077-137.653043387706020-137.653043387705907-137.653043387705964-137.653043387705907-137.653043387705992-137.653043387705992-137.653043387705964-137.653043387705964-137.653043387705964-137.653043387706049-137.653043387706020-137.653043387705964-137.653043387705907-137.653043387705992-137.653043387705964QS/regtest-almo-1/almo-fullx-then-scf.inp
QS/regtest-almo-1/almo-fullx.inp 11 1.0e-12 6.2e-16 1.0e+02 -137.653899517584335 -137.65389951758436 0 -137.653899517584392-137.653899517584364-137.653899517584364-137.653899517584392-137.653899517584421-137.653899517584364-137.653899517584364-137.653899517584335-137.653899517584335-137.653899517584335-137.653899517584335-137.653899517584335-137.653899517584364-137.653899517584449-137.653899517584449-137.653899517584335-137.653899517584392-137.653899517584392-137.653899517584364QS/regtest-almo-1/almo-fullx.inp
QS/regtest-almo-1/almo-guess.inp 11 1.0e-11 4.1e-16 1.0e+03 -137.653042893416284 -137.65304289341628 0 -137.653042893416313-137.653042893416284-137.653042893416313-137.653042893416341-137.653042893416341-137.653042893416227-137.653042893416284-137.653042893416284-137.653042893416284-137.653042893416256-137.653042893416284-137.653042893416313-137.653042893416227-137.653042893416284-137.653042893416341-137.653042893416256-137.653042893416284-137.653042893416284-137.653042893416284QS/regtest-almo-1/almo-guess.inp
QS/regtest-almo-1/almo-scf.inp 11 1.0e-11 8.3e-16 1.0e+03 -137.652214083887657 -137.65221408388771 0 -137.652214083887714-137.652214083887628-137.652214083887714-137.652214083887770-137.652214083887770-137.652214083887628-137.652214083887714-137.652214083887657-137.652214083887714-137.652214083887685-137.652214083887714-137.652214083887600-137.652214083887714-137.652214083887770-137.652214083887770-137.652214083887714-137.652214083887657-137.652214083887714-137.652214083887714QS/regtest-almo-1/almo-scf.inp
QS/regtest-almo-1/almo-then-wannier.inp 11 1.0e-12 6.2e-16 1.0e+02 -137.653091046048360 -137.65309104604839 0 -137.653091046048417-137.653091046048417-137.653091046048388-137.653091046048417-137.653091046048417-137.653091046048388-137.653091046048388-137.653091046048388-137.653091046048360-137.653091046048331-137.653091046048388-137.653091046048360-137.653091046048388-137.653091046048473-137.653091046048445-137.653091046048388-137.653091046048417-137.653091046048417-137.653091046048417QS/regtest-almo-1/almo-then-wannier.inp
QS/regtest-almo-1/almo-x.inp 11 1.0e-11 4.1e-16 1.0e+03 -137.653122944336531 -137.65312294433659 0 -137.653122944336587-137.653122944336531-137.653122944336587-137.653122944336644-137.653122944336644-137.653122944336587-137.653122944336587-137.653122944336587-137.653122944336616-137.653122944336559-137.653122944336559-137.653122944336587-137.653122944336559-137.653122944336644-137.653122944336644-137.653122944336587-137.653122944336559-137.653122944336587-137.653122944336587QS/regtest-almo-1/almo-x.inp
QS/regtest-almo-2/FH-chain.inp 11 3.0e-10 7.5e-15 3.0e+04 -98.108319997143496 -98.108319996672122 0 -98.108319996672265-98.108319996672122-98.108319996672307-98.108319996671952-98.108319996671995-98.108319996672478-98.108319996672279-98.108319996672250-98.108319996672378-98.108319996672407-98.108319996672179-98.108319996672336-98.108319996672009-98.108319996672037-98.108319996671412-98.108319996671383-98.108319996671810-98.108319996671725-98.108319996671753QS/regtest-almo-2/FH-chain.inp
QS/regtest-almo-2/LiF.inp 11 3.0e-12 3.0e-13 1.0e+01 -127.539319485641016 -127.53931948564355 0 -127.539319485647411-127.539319485654659-127.539319485646203-127.539319485645620-127.539319485643546-127.539319485639240-127.539319485647113-127.539319485605887-127.539319485644967-127.539319485642977-127.539319485642920-127.539319485641812-127.539319485641911-127.539319485643702-127.539319485641798-127.539319485661778-127.539319485641315-127.539319485646075-127.539319485642594QS/regtest-almo-2/LiF.inp
QS/regtest-almo-2/almo-fullx.inp 11 1.0e-11 4.1e-16 1.0e+03 -137.653869649992146 -137.65386964999215 0 -137.653869649992146-137.653869649992117-137.653869649992089-137.653869649992174-137.653869649992146-137.653869649992117-137.653869649992089-137.653869649992117-137.653869649992089-137.653869649992117-137.653869649992089-137.653869649992146-137.653869649992146-137.653869649992174-137.653869649992146-137.653869649992117-137.653869649992174-137.653869649992146-137.653869649992146QS/regtest-almo-2/almo-fullx.inp
QS/regtest-almo-2/almo-no-deloc.inp 11 9.0e-12 6.2e-16 9.0e+02 -137.557304848837759 -137.55730484883779 0 -137.557304848837816-137.557304848837788-137.557304848837759-137.557304848837816-137.557304848837845-137.557304848837788-137.557304848837788-137.557304848837816-137.557304848837788-137.557304848837731-137.557304848837759-137.557304848837759-137.557304848837788-137.557304848837873-137.557304848837816-137.557304848837816-137.557304848837816-137.557304848837816-137.557304848837788QS/regtest-almo-2/almo-no-deloc.inp
QS/regtest-almo-2/ion-pair.inp 11 1.0e-13 4.0e-14 2.5e+00 -115.006279649267199 -115.00627964926858 0 -115.006279649269800-115.006279649269061-115.006279649271036-115.006279649265608-115.006279649268393-115.006279649269459-115.006279649269473-115.006279649269487-115.006279649268578-115.006279649267071-115.006279649271804-115.006279649265963-115.006279649267228-115.006279649267583-115.006279649263988-115.006279649269601-115.006279649267725-115.006279649268166-115.006279649269374QS/regtest-almo-2/ion-pair.inp
QS/regtest-almo-2/matrix-iterate.inp 11 1.0e-09 3.3e-16 1.0e+05 -127.379124535900814 -127.37912453590081 0 -127.379124535900800-127.379124535900772-127.379124535900772-127.379124535900829-127.379124535900843-127.379124535900800-127.379124535900814-127.379124535900800-127.379124535900814-127.379124535900843-127.379124535900814-127.379124535900814-127.379124535900857-127.379124535900843-127.379124535900843-127.379124535900786-127.379124535900800-127.379124535900814-127.379124535900786QS/regtest-almo-2/matrix-iterate.inp
QS/regtest-almo-2/s-almo-no-deloc.inp 11 2.0e-05 1.0e-06 2.0e+01 -376.101195076451177 -376.10081100694231 0 -376.100811006941626-376.101195076451233-376.100811006941569-376.100811006941399-376.100811006941512-376.101195076451859-376.100811006942308-376.101195076451859-376.100811006942251-376.100811006942365-376.100811006942308-376.101195076451177-376.100811006942365-376.100811006942365-376.100811006942422-376.100811006942024-376.101195076451631-376.100811006942081-376.100811006941967QS/regtest-almo-2/s-almo-no-deloc.inp
QS/regtest-almo-2/zero-electron-frag.inp 11 1.0e-08 2.2e-15 1.0e+06 -98.728605260047331 -98.728605260047246 0 -98.728605260047374-98.728605260047260-98.728605260047246-98.728605260047217-98.728605260047246-98.728605260047274-98.728605260047345-98.728605260047345-98.728605260047374-98.728605260047374-98.728605260047203-98.728605260047274-98.728605260047175-98.728605260047289-98.728605260047033-98.728605260047061-98.728605260047104-98.728605260047146-98.728605260047175QS/regtest-almo-2/zero-electron-frag.inp
QS/regtest-almo-eda/almo-eda-x.inp 11 1.0e-08 6.6e-16 1.0e+06 -85.963743073641155 -85.963743073641197 0 -85.963743073641211-85.963743073641183-85.963743073641226-85.963743073641226-85.963743073641254-85.963743073641169-85.963743073641183-85.963743073641169-85.963743073641211-85.963743073641197-85.963743073641197-85.963743073641140-85.963743073641197-85.963743073641254-85.963743073641254-85.963743073641197-85.963743073641183-85.963743073641197-85.963743073641183QS/regtest-almo-eda/almo-eda-x.inp
QS/regtest-almo-md/almo-md-full-scf.inp 11 1.0e-12 1.0e-15 1.0e+02 -136.705845206653748 -136.70584520665369 0 -136.705845206653635-136.705845206653748-136.705845206653635-136.705845206653720-136.705845206653720-136.705845206653748-136.705845206653635-136.705845206653777-136.705845206653635-136.705845206653663-136.705845206653663-136.705845206653748-136.705845206653663-136.705845206653692-136.705845206653663-136.705845206653692-136.705845206653834-136.705845206653663-136.705845206653720QS/regtest-almo-md/almo-md-full-scf.inp
QS/regtest-almo-md/almo-md-full-x-then-scf.inp 11 1.0e-12 6.2e-16 1.0e+02 -136.986095053499298 -136.98609505349927 0 -136.986095053499298-136.986095053499270-136.986095053499241-136.986095053499298-136.986095053499298-136.986095053499298-136.986095053499270-136.986095053499298-136.986095053499270-136.986095053499241-136.986095053499241-136.986095053499298-136.986095053499241-136.986095053499326-136.986095053499326-136.986095053499241-136.986095053499355-136.986095053499241-136.986095053499241QS/regtest-almo-md/almo-md-full-x-then-scf.inp
QS/regtest-almo-md/almo-md-no-aspc.inp 11 1.0e-12 4.2e-16 1.0e+02 -136.473484271103160 -136.47348427110316 0 -136.473484271103132-136.473484271103132-136.473484271103104-136.473484271103132-136.473484271103160-136.473484271103132-136.473484271103132-136.473484271103189-136.473484271103132-136.473484271103132-136.473484271103160-136.473484271103160-136.473484271103132-136.473484271103160-136.473484271103189-136.473484271103160-136.473484271103189-136.473484271103189-136.473484271103189QS/regtest-almo-md/almo-md-no-aspc.inp
QS/regtest-almo-md/almo-md-wannier.inp 11 1.0e-12 6.2e-16 1.0e+02 -136.473478972490227 -136.4734789724902 0 -136.473478972490227-136.473478972490199-136.473478972490227-136.473478972490227-136.473478972490256-136.473478972490227-136.473478972490170-136.473478972490199-136.473478972490170-136.473478972490199-136.473478972490170-136.473478972490227-136.473478972490170-136.473478972490256-136.473478972490284-136.473478972490199-136.473478972490170-136.473478972490227-136.473478972490199QS/regtest-almo-md/almo-md-wannier.inp
QS/regtest-almo-md/almo-md.inp 11 1.0e-12 6.2e-16 1.0e+02 -136.622582483465919 -136.62258248346589 0 -136.622582483465862-136.622582483465919-136.622582483465862-136.622582483465919-136.622582483465919-136.622582483465862-136.622582483465862-136.622582483465806-136.622582483465891-136.622582483465834-136.622582483465862-136.622582483465919-136.622582483465834-136.622582483465919-136.622582483465919-136.622582483465891-136.622582483465891-136.622582483465891-136.622582483465862QS/regtest-almo-md/almo-md.inp
QS/regtest-almo-md/xalmo-scf-md.inp 11 1.0e-12 6.2e-16 1.0e+02 -136.705599282831827 -136.70559928283174 0 -136.705599282831713-136.705599282831827-136.705599282831713-136.705599282831770-136.705599282831741-136.705599282831770-136.705599282831713-136.705599282831741-136.705599282831713-136.705599282831741-136.705599282831741-136.705599282831827-136.705599282831713-136.705599282831770-136.705599282831741-136.705599282831713-136.705599282831770-136.705599282831713-136.705599282831713QS/regtest-almo-md/xalmo-scf-md.inp
QS/regtest-almo-strong/BNH2-sheet.inp 11 1.0e-08 6.5e-16 1.0e+06 -13.641848381243719 -13.641848381243717 0 -13.641848381243717-13.641848381243715-13.641848381243715-13.641848381243719-13.641848381243715-13.641848381243719-13.641848381243719-13.641848381243719-13.641848381243719-13.641848381243719-13.641848381243719-13.641848381243715-13.641848381243708-13.641848381243715-13.641848381243719-13.641848381243715-13.641848381243715-13.641848381243715-13.641848381243719QS/regtest-almo-strong/BNH2-sheet.inp
QS/regtest-almo-strong/FH-chain.strong.inp 11 1.0e-08 4.3e-16 1.0e+06 -98.638850796080803 -98.63885079608076 0 -98.638850796080732-98.638850796080760-98.638850796080732-98.638850796080760-98.638850796080760-98.638850796080732-98.638850796080717-98.638850796080717-98.638850796080717-98.638850796080732-98.638850796080746-98.638850796080746-98.638850796080789-98.638850796080774-98.638850796080774-98.638850796080789-98.638850796080760-98.638850796080789-98.638850796080803QS/regtest-almo-strong/FH-chain.strong.inp
QS/regtest-almo-strong/atomic-water.inp 11 1.0e-08 1.3e-15 1.0e+06 -33.939454719891792 -33.939454719891785 0 -33.939454719891771-33.939454719891799-33.939454719891785-33.939454719891799-33.939454719891799-33.939454719891771-33.939454719891778-33.939454719891771-33.939454719891764-33.939454719891771-33.939454719891785-33.939454719891785-33.939454719891827-33.939454719891785-33.939454719891785-33.939454719891771-33.939454719891771-33.939454719891785-33.939454719891771QS/regtest-almo-strong/atomic-water.inp
QS/regtest-almo-strong/bn.inp 11 1.0e-10 1.5e-15 1.0e+04 -50.599959228858097 -50.59995922885814 0 -50.599959228858154-50.599959228858154-50.599959228858154-50.599959228858140-50.599959228858154-50.599959228858133-50.599959228858140-50.599959228858147-50.599959228858140-50.599959228858140-50.599959228858154-50.599959228858133-50.599959228858062-50.599959228858154-50.599959228858147-50.599959228858140-50.599959228858133-50.599959228858154-50.599959228858140QS/regtest-almo-strong/bn.inp
QS/regtest-as/be.inp 1 1.0e-12 7.4e-16 1.0e+02 -14.49107600944466 -14.49107600944466 0 -14.49107600944465-14.49107600944466-14.49107600944465-14.49107600944466-14.49107600944466-14.49107600944466-14.49107600944466-14.49107600944466-14.49107600944466-14.49107600944466-14.49107600944465-14.49107600944466 -14.49107600944465-14.49107600944466-14.49107600944467-14.49107600944466-14.49107600944466-14.49107600944466QS/regtest-as/be.inp
QS/regtest-as/h2o.inp 1 1.0e-12 0.0e+00 1.0e+02 -17.12434837099559 -17.12434837099558 0 -17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558 -17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558-17.12434837099558QS/regtest-as/h2o.inp
QS/regtest-bs/cu2cl6_m1_clp6cud9.inp 1 5.0e-13 3.7e-14 1.3e+01 -183.98920658853234 -183.98920658853217 0 -183.98920658853524-183.98920658853089-183.98920658853592-183.98920658853899-183.98920658853166-183.98920658852876-183.98920658853547-183.98920658852802-183.98920658853487-183.98920658853325-183.98920658853189-183.98920658853319-183.98920658852555-183.98920658853169-183.98920658853217-183.98920658853473-183.98920658852896-183.98920658853510-183.98920658853052QS/regtest-bs/cu2cl6_m1_clp6cud9.inp
QS/regtest-bs/cu2cl6_m1_std.inp 1 2.0e-11 1.6e-12 1.3e+01 -183.77482833342987 -183.77482833333227 0 -183.77482833308085-183.77482833333227-183.77482833305768-183.77482833334926-183.77482833314329-183.77482833304114-183.77482833340503-183.77482833316895-183.77482833310737-183.77482833336575-183.77482833361199-183.77482833310540-183.77482833361543-183.77482833358502-183.77482833321579-183.77482833353977-183.77482833323566-183.77482833343734-183.77482833356945QS/regtest-bs/cu2cl6_m1_std.inp
QS/regtest-bs/cu2cl6_m3_clp6cud9.inp 1 5.0e-13 3.1e-13 1.6e+00 -183.76051966166978 -183.760519661671 0 -183.76051966165051-183.76051966166449-183.76051966167563-183.76051966170084-183.76051966172818-183.76051966164738-183.76051966169973-183.76051966165466-183.76051966169399-183.76051966167606-183.76051966166051-183.76051966167100-183.76051966168743-183.76051966167088-183.76051966166582-183.76051966164965-183.76051966165940-183.76051966167404-183.76051966170112QS/regtest-bs/cu2cl6_m3_clp6cud9.inp
QS/regtest-bs/cu2cl6_m3_std.inp 1 8.0e-11 1.9e-11 4.2e+00 -169.43148291810388 -169.43148291909273 0 -169.43148292007612-169.43148292235344-169.43148291984460-169.43148291683266-169.43148291668064-169.43148291909273-169.43148291823968-169.43148291885336-169.43148291845989-169.43148291976749-169.43148291680160-169.43148291607605-169.43148291702815-169.43148291998875-169.43148292167376-169.43148291826677-169.43148292229151-169.43148292115035-169.43148291929441QS/regtest-bs/cu2cl6_m3_std.inp
QS/regtest-bs/o2.inp 1 5.0e-13 3.6e-13 1.4e+00 -31.67129696553070 -31.671296965530079 0 -31.67129696552706-31.67129696552997-31.67129696554135-31.67129696553709-31.67129696552830-31.67129696553680-31.67129696553569-31.67129696553336-31.67129696553255-31.67129696552841-31.67129696552659-31.67129696553008-31.67129696552996-31.67129696553830-31.67129696552820-31.67129696553480-31.67129696552753-31.67129696552728-31.67129696553182QS/regtest-bs/o2.inp
QS/regtest-cdft-1/water-cdft-1.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-1.inp
QS/regtest-cdft-1/water-cdft-2.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-2.inp
QS/regtest-cdft-1/water-cdft-3.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-3.inp
QS/regtest-cdft-1/water-cdft-4.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-4.inp
QS/regtest-cdft-1/water-cdft-5.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-5.inp
QS/regtest-cdft-1/water-cdft-6.inp 71 1.0e-12 0.0e+00 1.0e+02 7.980507208154 7.9805072081540001 0 7.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.9805072081547.980507208154QS/regtest-cdft-1/water-cdft-6.inp
QS/regtest-cdft-1/water-cdft-7.inp 71 1.0e-12 0.0e+00 1.0e+02 7.895327942825 7.8953279428250003 0 7.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.8953279428257.895327942825QS/regtest-cdft-1/water-cdft-7.inp
QS/regtest-cdft-1/water-cdft-8.inp 71 1.0e-12 1.3e-13 8.0e+00 7.980463707323 7.9804637073229996 0 7.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.9804637073227.9804637073237.9804637073237.9804637073237.9804637073237.9804637073237.980463707323QS/regtest-cdft-1/water-cdft-8.inp
QS/regtest-cdft-1/water-cdft-9.inp 71 1.0e-12 0.0e+00 1.0e+02 9.993315307081 9.9933153070799996 0 9.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.9933153070809.993315307080QS/regtest-cdft-1/water-cdft-9.inp
QS/regtest-cdft-1/water-noconstraint.inp 1 1.0e-13 1.2e-15 1.0e+01 -17.09249024668712 -17.09249024668711 0 -17.09249024668711-17.09249024668712-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668712-17.09249024668709-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668711-17.09249024668712-17.09249024668712QS/regtest-cdft-1/water-noconstraint.inp
QS/regtest-cdft-2/H-noconstraint.inp 1 4.0e-13 0.0e+00 4.0e+01 -0.45734465780293 -0.45734465780295003 0 -0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295-0.45734465780295QS/regtest-cdft-2/H-noconstraint.inp
QS/regtest-cdft-2/He+-noconstraint.inp 1 2.0e-13 0.0e+00 2.0e+01 -2.05007934458372 -2.0500793445837102 0 -2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371-2.05007934458371QS/regtest-cdft-2/He+-noconstraint.inp
QS/regtest-cdft-2/HeH-cdft-1.inp 71 3.0e-11 0.0e+00 3.0e+03 1.200733561958 1.2007335619620001 0 1.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.2007335619621.200733561962QS/regtest-cdft-2/HeH-cdft-1.inp
QS/regtest-cdft-2/HeH-cdft-10.inp 71 2.0e-11 0.0e+00 2.0e+03 -0.000000000000 0 0 0.0000000000000.0000000000000.000000000000-0.000000000000-0.000000000000-0.0000000000000.000000000000-0.000000000000-0.000000000000-0.0000000000000.0000000000000.000000000000-0.000000000000-0.0000000000000.0000000000000.000000000000-0.000000000000-0.0000000000000.000000000000QS/regtest-cdft-2/HeH-cdft-10.inp
QS/regtest-cdft-2/HeH-cdft-2.inp 71 2.0e-11 0.0e+00 2.0e+03 1.599542796623 1.599542796625 0 1.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.5995427966251.599542796625QS/regtest-cdft-2/HeH-cdft-2.inp
QS/regtest-cdft-2/HeH-cdft-3.inp 71 3.0e-11 0.0e+00 3.0e+03 1.415849431280 1.415849431284 0 1.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.415849431284QS/regtest-cdft-2/HeH-cdft-3.inp
QS/regtest-cdft-2/HeH-cdft-4.inp 71 1.0e-11 0.0e+00 1.0e+03 1.707100731284 1.707100731286 0 1.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.7071007312861.707100731286QS/regtest-cdft-2/HeH-cdft-4.inp
QS/regtest-cdft-2/HeH-cdft-5.inp 72 3.0e-09 7.6e-12 4.0e+02 0.1451730892728 0.14517308929549999 0 0.14517308929600.14517308929570.14517308929520.14517308929550.14517308929550.14517308929540.14517308929520.14517308929520.14517308929520.14517308929450.14517308929660.14517308929590.14517308929500.14517308929570.14517308929560.14517308929560.14517308929560.14517308929530.1451730892958QS/regtest-cdft-2/HeH-cdft-5.inp
QS/regtest-cdft-2/HeH-cdft-6.inp 72 3.0e-09 7.6e-12 4.0e+02 0.1451730892732 0.14517308929549999 0 0.14517308929600.14517308929590.14517308929520.14517308929550.14517308929520.14517308929540.14517308929520.14517308929570.14517308929490.14517308929450.14517308929660.14517308929590.14517308929500.14517308929560.14517308929560.14517308929550.14517308929600.14517308929530.1451730892951QS/regtest-cdft-2/HeH-cdft-6.inp
QS/regtest-cdft-2/HeH-cdft-7.inp 72 3.0e-09 9.6e-12 3.1e+02 0.1451730892732 0.14517308929520001 0 0.14517308929600.14517308929450.14517308929520.14517308929550.14517308929520.14517308929540.14517308929520.14517308929520.14517308929520.14517308929450.14517308929660.14517308929590.14517308929500.14517308929560.14517308929520.14517308929560.14517308929500.14517308929530.1451730892955QS/regtest-cdft-2/HeH-cdft-7.inp
QS/regtest-cdft-2/HeH-cdft-8.inp 71 3.0e-11 0.0e+00 3.0e+03 1.415849431280 1.415849431284 0 1.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.4158494312841.415849431284QS/regtest-cdft-2/HeH-cdft-8.inp
QS/regtest-cdft-2/HeH-cdft-9.inp 71 2.0e-11 0.0e+00 2.0e+03 0.000000000000 0 0 0.0000000000000.0000000000000.0000000000000.0000000000000.000000000000-0.000000000000-0.000000000000-0.000000000000-0.000000000000-0.0000000000000.0000000000000.000000000000-0.0000000000000.0000000000000.000000000000-0.000000000000-0.000000000000-0.0000000000000.000000000000QS/regtest-cdft-2/HeH-cdft-9.inp
QS/regtest-cdft-2/HeH-noconstraint.inp 1 2.0e-13 3.4e-15 2.0e+01 -3.01067446615060 -3.0106744661505802 0 -3.01067446615058-3.01067446615058-3.01067446615057-3.01067446615057-3.01067446615058-3.01067446615057-3.01067446615058-3.01067446615058-3.01067446615057-3.01067446615058-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615058-3.01067446615058-3.01067446615058-3.01067446615058-3.01067446615058-3.01067446615058QS/regtest-cdft-2/HeH-noconstraint.inp
QS/regtest-cdft-3-1/HeH-cdft-state-1.inp 71 2.0e-07 8.1e-10 2.5e+02 0.048406446266 0.048406444549999997 0 0.0484064445890.0484064445500.0484064445500.0484064445610.0484064445670.0484064445390.0484064445720.0484064445610.0484064445720.0484064445340.0484064445610.0484064445280.0484064445450.0484064445280.0484064445610.0484064445310.0484064445470.0484064445580.048406444525QS/regtest-cdft-3-1/HeH-cdft-state-1.inp
QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp 71 3.0e-10 1.1e-12 2.7e+02 -1.819391902440 -1.81939190244 0 -1.819391902441-1.819391902440-1.819391902440-1.819391902441-1.819391902440-1.819391902440-1.819391902440-1.819391902440-1.819391902439-1.819391902441-1.819391902440-1.819391902442-1.819391902440-1.819391902439-1.819391902441-1.819391902441-1.819391902441-1.819391902442-1.819391902441QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp
QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp 76 9.0e-10 2.7e-12 3.4e+02 616.641603574904 616.64160357422497 0 616.641603573122616.641603575339616.641603574299616.641603573081616.641603574633616.641603574257616.641603574225616.641603574704616.641603575560616.641603573885616.641603574679616.641603572581616.641603575326616.641603575739616.641603573000616.641603573228616.641603573757616.641603572726616.641603573545QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp
QS/regtest-cdft-3-1/HeH-noconstraint.inp 1 2.0e-13 3.4e-15 2.0e+01 -3.01067446615063 -3.01067446615057 0 -3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615057-3.01067446615058-3.01067446615057