CP2K REGTEST SURVEY

Total number of test-cases3120100.0%
Tests which require flags48015.4%
Numeric tests, ie. type ≠ 0271487.0%
Numeric tests with fixed reference270686.7%
Numeric tests with tolerance ≤ 10-1499531.9%
Numeric tests with tolerance ≤ 10-13145146.5%
Numeric tests with tolerance ≤ 10-12190961.2%
Numeric tests with tolerance ≤ 10-11206066.0%
Numeric tests with tolerance ≤ 10-10218570.0%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.pdbg
#failed: 0
#skipped: 14
Linux-x86-64-gfortran.ssmp
#failed: 2
#skipped: 84
Linux-x86-64-gfortran.psmp
#failed: 0
#skipped: 14
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 14
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 6
#skipped: 14
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 2
#skipped: 84
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 30
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 2
#skipped: 84
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 1
#skipped: 99
CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 1486
Current Toolchain (pdbg)
#failed: 0
#skipped: 10
Current Toolchain (popt)
#failed: 0
#skipped: 10
Current Toolchain (psmp)
#failed: 0
#skipped: 8
Current Toolchain (sdbg)
#failed: 2
#skipped: 83
Current Toolchain (sopt)
#failed: 2
#skipped: 83
Current Toolchain (ssmp)
#failed: 2
#skipped: 83
Ubuntu + GCC 8 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 7 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 6 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 5 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 4.8 (sopt)
#failed: 2
#skipped: 84
Minimal arch-file (sdbg)
#failed: 2
#skipped: 445
Farming (popt)
#failed: 0
#skipped: 27
Coverage (pdbg)
#failed: 0
#skipped: 10
Linux-x86-64-valgrind.sdbg
#failed: 3
#skipped: 83
CRAY-XC40-cce.popt
#failed: 4
#skipped: 532
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.ssmp, v18.0.3.222
#failed: 4
#skipped: 188
Linux-x86-64-intel.popt, v18.0.3.222
#failed: 2
#skipped: 136
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 2
#skipped: 136
Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.pdbg
#failed: 0
#skipped: 14
Linux-x86-64-gfortran.ssmp
#failed: 2
#skipped: 84
Linux-x86-64-gfortran.psmp
#failed: 0
#skipped: 14
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 14
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 6
#skipped: 14
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 2
#skipped: 84
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 30
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 2
#skipped: 84
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 1
#skipped: 99
CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 1486
Current Toolchain (pdbg)
#failed: 0
#skipped: 10
Current Toolchain (popt)
#failed: 0
#skipped: 10
Current Toolchain (psmp)
#failed: 0
#skipped: 8
Current Toolchain (sdbg)
#failed: 2
#skipped: 83
Current Toolchain (sopt)
#failed: 2
#skipped: 83
Current Toolchain (ssmp)
#failed: 2
#skipped: 83
Ubuntu + GCC 8 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 7 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 6 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 5 (ssmp)
#failed: 2
#skipped: 84
Ubuntu + GCC 4.8 (sopt)
#failed: 2
#skipped: 84
Minimal arch-file (sdbg)
#failed: 2
#skipped: 445
Farming (popt)
#failed: 0
#skipped: 27
Coverage (pdbg)
#failed: 0
#skipped: 10
Linux-x86-64-valgrind.sdbg
#failed: 3
#skipped: 83
CRAY-XC40-cce.popt
#failed: 4
#skipped: 532
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.ssmp, v18.0.3.222
#failed: 4
#skipped: 188
Linux-x86-64-intel.popt, v18.0.3.222
#failed: 2
#skipped: 136
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 2
#skipped: 136
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.4e-15 1.0e+02 -24338.791030114236 -24338.791030114251 0 -24338.791030114251-24338.791030114251-24338.791030114251-24338.791030114284-24338.791030114284-24338.791030114255-24338.791030114236-24338.791030114255-24338.791030114262-24338.791030114287-24338.791030114298-24338.791030114236-24338.791030114240-24338.791030114298-24338.791030114236-24338.791030114240-24338.791030114298-24338.791030114222-24338.791030114298-24338.791030114280-24338.791030114309-24338.791030114247-24338.791030114236-24338.791030114240-24338.791030114236-24338.791030114255-24338.791030114284-24338.791030114211-24338.791030114258-24338.791030114218-24338.791030114218-24338.791030114218ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 1.8e-14 5.5e+01 -5315.691187428922 -5315.6911874289053 0 -5315.691187428950-5315.691187428950-5315.691187428950-5315.691187428959-5315.691187428959-5315.691187428923-5315.691187428923-5315.691187429003-5315.691187428900-5315.691187428906-5315.691187428891-5315.691187428932-5315.691187428898-5315.691187428872-5315.691187428932-5315.691187428898-5315.691187428872-5315.691187428883-5315.691187428895-5315.691187428905-5315.691187428910-5315.691187428905-5315.691187428932-5315.691187428898-5315.691187428948-5315.691187428941-5315.691187428857-5315.691187428887-5315.691187428880-5315.691187428895-5315.691187428895-5315.691187428895ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.9e-14 3.5e+01 -242.815232497784 -242.81523249778701 0 -242.815232497783-242.815232497783-242.815232497783-242.815232497787-242.815232497787-242.815232497783-242.815232497784-242.815232497783-242.815232497788-242.815232497788-242.815232497788-242.815232497784-242.815232497790-242.815232497790-242.815232497784-242.815232497790-242.815232497790-242.815232497790-242.815232497788-242.815232497787-242.815232497788-242.815232497787-242.815232497784-242.815232497790-242.815232497787-242.815232497786-242.815232497791-242.815232497789-242.815232497788-242.815232497780-242.815232497780-242.815232497780ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.9e-14 5.3e+01 -30427.792798442733 -30427.792798442377 0 -30427.792798442802-30427.792798442802-30427.792798442802-30427.792798442733-30427.792798442733-30427.792798442239-30427.792798442377-30427.792798442159-30427.792798442388-30427.792798442308-30427.792798442417-30427.792798442588-30427.792798441958-30427.792798441802-30427.792798442588-30427.792798441958-30427.792798441802-30427.792798441955-30427.792798442453-30427.792798442435-30427.792798442460-30427.792798442395-30427.792798442588-30427.792798441958-30427.792798442693-30427.792798442602-30427.792798442188-30427.792798442249-30427.792798442308-30427.792798442235-30427.792798442235-30427.792798442235ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 5.6e-15 1.0e+02 -526.694446799817 -526.694446799817 0 -526.694446799817-526.694446799817-526.694446799817-526.694446799815-526.694446799815-526.694446799819-526.694446799819-526.694446799817-526.694446799817-526.694446799817-526.694446799816-526.694446799817-526.694446799816-526.694446799816-526.694446799817-526.694446799816-526.694446799816-526.694446799816-526.694446799816-526.694446799814-526.694446799817-526.694446799815-526.694446799817-526.694446799816-526.694446799816-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 2.3e-14 4.4e+01 -2260.822276847683 -2260.8222768476789 0 -2260.822276847683-2260.822276847683-2260.822276847683-2260.822276847694-2260.822276847694-2260.822276847731-2260.822276847677-2260.822276847687-2260.822276847687-2260.822276847679-2260.822276847675-2260.822276847688-2260.822276847676-2260.822276847686-2260.822276847688-2260.822276847676-2260.822276847686-2260.822276847683-2260.822276847678-2260.822276847673-2260.822276847676-2260.822276847674-2260.822276847688-2260.822276847676-2260.822276847693-2260.822276847667-2260.822276847674-2260.822276847678-2260.822276847680-2260.822276847656-2260.822276847659-2260.822276847656ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 3.0e-15 1.0e+02 -21838.167125322823 -21838.167125322845 0 -21838.167125322816-21838.167125322816-21838.167125322816-21838.167125322812-21838.167125322812-21838.167125322889-21838.167125322863-21838.167125322911-21838.167125322874-21838.167125322831-21838.167125322845-21838.167125322863-21838.167125322856-21838.167125322852-21838.167125322863-21838.167125322856-21838.167125322852-21838.167125322878-21838.167125322845-21838.167125322834-21838.167125322812-21838.167125322838-21838.167125322863-21838.167125322856-21838.167125322831-21838.167125322834-21838.167125322860-21838.167125322871-21838.167125322867-21838.167125322798-21838.167125322798-21838.167125322798ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 1.4e-14 7.2e+01 -19017.203789898376 -19017.20378989838 0 -19017.203789898380-19017.203789898380-19017.203789898380-19017.203789898274-19017.203789898274-19017.203789898482-19017.203789898471-19017.203789898391-19017.203789898314-19017.203789898449-19017.203789898427-19017.203789898434-19017.203789898358-19017.203789898322-19017.203789898434-19017.203789898358-19017.203789898322-19017.203789898333-19017.203789898391-19017.203789898424-19017.203789898413-19017.203789898460-19017.203789898434-19017.203789898358-19017.203789898318-19017.203789898354-19017.203789898260-19017.203789898344-19017.203789898373-19017.203789898631-19017.203789898645-19017.203789898631ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 1.1e-14 9.4e+01 -8135.267022793152 -8135.2670227931303 0 -8135.267022793163-8135.267022793163-8135.267022793163-8135.267022793159-8135.267022793159-8135.267022793117-8135.267022793130-8135.267022793082-8135.267022793097-8135.267022793064-8135.267022793045-8135.267022793182-8135.267022793153-8135.267022793148-8135.267022793182-8135.267022793153-8135.267022793148-8135.267022793157-8135.267022793051-8135.267022793061-8135.267022793044-8135.267022793074-8135.267022793182-8135.267022793153-8135.267022793128-8135.267022793151-8135.267022793052-8135.267022793120-8135.267022793141-8135.267022793124-8135.267022793124-8135.267022793124ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 1.6e-14 6.4e+01 -21538.492056252682 -21538.492056252708 0 -21538.492056252860-21538.492056252860-21538.492056252860-21538.492056252922-21538.492056252922-21538.492056252770-21538.492056252770-21538.492056252770-21538.492056252690-21538.492056252762-21538.492056252755-21538.492056252700-21538.492056252442-21538.492056252369-21538.492056252700-21538.492056252442-21538.492056252369-21538.492056252431-21538.492056252773-21538.492056252708-21538.492056252730-21538.492056252682-21538.492056252700-21538.492056252442-21538.492056252773-21538.492056252802-21538.492056252719-21538.492056252788-21538.492056252686-21538.492056252515-21538.492056252515-21538.492056252515ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 6.1e-15 1.0e+02 -29092.102935137129 -29092.102935137122 0 -29092.102935137100-29092.102935137100-29092.102935137100-29092.102935137184-29092.102935137184-29092.102935137118-29092.102935137118-29092.102935137118-29092.102935137118-29092.102935137100-29092.102935137096-29092.102935137129-29092.102935137129-29092.102935137042-29092.102935137129-29092.102935137129-29092.102935137042-29092.102935137082-29092.102935137067-29092.102935137140-29092.102935137049-29092.102935137300-29092.102935137129-29092.102935137129-29092.102935137169-29092.102935137154-29092.102935137151-29092.102935137085-29092.102935137151-29092.102935137122-29092.102935137122-29092.102935137122ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 2.3e-15 1.0e+02 -2573.230344502089 -2573.2303445020862 0 -2573.230344502087-2573.230344502087-2573.230344502087-2573.230344502088-2573.230344502088-2573.230344502084-2573.230344502084-2573.230344502084-2573.230344502084-2573.230344502084-2573.230344502084-2573.230344502086-2573.230344502092-2573.230344502084-2573.230344502086-2573.230344502092-2573.230344502084-2573.230344502087-2573.230344502085-2573.230344502086-2573.230344502087-2573.230344502087-2573.230344502086-2573.230344502092-2573.230344502085-2573.230344502088-2573.230344502086-2573.230344502088-2573.230344502089-2573.230344502086-2573.230344502086-2573.230344502086ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 2.6e-14 3.8e+01 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482378-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 1.7e-15 1.0e+02 -4755.162250522530 -4755.1622505225259 0 -4755.162250522522-4755.162250522522-4755.162250522522-4755.162250522534-4755.162250522534-4755.162250522523-4755.162250522532-4755.162250522532-4755.162250522523-4755.162250522523-4755.162250522523-4755.162250522527-4755.162250522524-4755.162250522526-4755.162250522527-4755.162250522524-4755.162250522526-4755.162250522524-4755.162250522524-4755.162250522526-4755.162250522533-4755.162250522529-4755.162250522527-4755.162250522524-4755.162250522519-4755.162250522530-4755.162250522530-4755.162250522531-4755.162250522528-4755.162250522527-4755.162250522527-4755.162250522527ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 1.9e-15 1.0e+02 -7580.953295739660 -7580.953295739655 0 -7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739659-7580.953295739659-7580.953295739670-7580.953295739659-7580.953295739651-7580.953295739654-7580.953295739655-7580.953295739655-7580.953295739645-7580.953295739655-7580.953295739655-7580.953295739645-7580.953295739643-7580.953295739651-7580.953295739644-7580.953295739656-7580.953295739647-7580.953295739655-7580.953295739655-7580.953295739655-7580.953295739658-7580.953295739666-7580.953295739654-7580.953295739657-7580.953295739656-7580.953295739656-7580.953295739656ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 1.3e-14 7.8e+01 -32945.088998311236 -32945.08899831125 0 -32945.088998311381-32945.088998311381-32945.088998311381-32945.088998311367-32945.088998311367-32945.088998310828-32945.088998311287-32945.088998311425-32945.088998311250-32945.088998311207-32945.088998311199-32945.088998311381-32945.088998311199-32945.088998311221-32945.088998311381-32945.088998311199-32945.088998311221-32945.088998311257-32945.088998311083-32945.088998311207-32945.088998311199-32945.088998311221-32945.088998311381-32945.088998311199-32945.088998311243-32945.088998311301-32945.088998311323-32945.088998311214-32945.088998311156-32945.088998311250-32945.088998311250-32945.088998311250ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 1.5e-14 6.5e+01 -32145.587504856194 -32145.587504855976 0 -32145.587504856205-32145.587504856205-32145.587504856205-32145.587504856059-32145.587504856059-32145.587504856259-32145.587504855484-32145.587504856143-32145.587504856052-32145.587504856037-32145.587504856001-32145.587504855976-32145.587504855899-32145.587504855906-32145.587504855976-32145.587504855899-32145.587504855906-32145.587504855990-32145.587504856074-32145.587504856019-32145.587504856048-32145.587504855939-32145.587504855976-32145.587504855899-32145.587504856103-32145.587504856037-32145.587504855957-32145.587504855932-32145.587504855830-32145.587504855870-32145.587504855870-32145.587504855870ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 3.6e-15 1.0e+02 -1380.064008932941 -1380.064008932942 0 -1380.064008932943-1380.064008932943-1380.064008932943-1380.064008932942-1380.064008932942-1380.064008932944-1380.064008932944-1380.064008932944-1380.064008932944-1380.064008932942-1380.064008932939-1380.064008932942-1380.064008932939-1380.064008932947-1380.064008932942-1380.064008932939-1380.064008932947-1380.064008932941-1380.064008932937-1380.064008932944-1380.064008932941-1380.064008932942-1380.064008932942-1380.064008932939-1380.064008932939-1380.064008932940-1380.064008932946-1380.064008932941-1380.064008932940-1380.064008932947-1380.064008932947-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 1.1e-14 9.4e+01 -1048.280115347609 -1048.2801153476039 0 -1048.280115347603-1048.280115347603-1048.280115347603-1048.280115347611-1048.280115347611-1048.280115347603-1048.280115347603-1048.280115347603-1048.280115347603-1048.280115347603-1048.280115347601-1048.280115347607-1048.280115347615-1048.280115347613-1048.280115347607-1048.280115347615-1048.280115347613-1048.280115347613-1048.280115347608-1048.280115347607-1048.280115347604-1048.280115347603-1048.280115347607-1048.280115347615-1048.280115347610-1048.280115347606-1048.280115347603-1048.280115347598-1048.280115347607-1048.280115347600-1048.280115347600-1048.280115347600ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.1e-14 9.3e+01 -7783.852858867027 -7783.8528588670251 0 -7783.852858867025-7783.852858867025-7783.852858867025-7783.852858867076-7783.852858867076-7783.852858866978-7783.852858867029-7783.852858866978-7783.852858866991-7783.852858867027-7783.852858867062-7783.852858867019-7783.852858866978-7783.852858866974-7783.852858867019-7783.852858866978-7783.852858866974-7783.852858867000-7783.852858867058-7783.852858867052-7783.852858867061-7783.852858867009-7783.852858867019-7783.852858866978-7783.852858867070-7783.852858867060-7783.852858867109-7783.852858867001-7783.852858866988-7783.852858867025-7783.852858867025-7783.852858867025ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 6.0e-15 1.0e+02 -1660.947580362269 -1660.9475803622661 0 -1660.947580362263-1660.947580362263-1660.947580362263-1660.947580362264-1660.947580362264-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362274-1660.947580362270-1660.947580362268-1660.947580362270-1660.947580362265-1660.947580362268-1660.947580362270-1660.947580362265-1660.947580362268-1660.947580362269-1660.947580362270-1660.947580362276-1660.947580362275-1660.947580362268-1660.947580362270-1660.947580362271-1660.947580362265-1660.947580362266-1660.947580362272-1660.947580362268-1660.947580362266-1660.947580362266-1660.947580362266ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 5.1e-15 1.0e+02 -12424.359254432462 -12424.359254432426 0 -12424.359254432406-12424.359254432406-12424.359254432406-12424.359254432453-12424.359254432453-12424.359254432422-12424.359254432422-12424.359254432422-12424.359254432422-12424.359254432396-12424.359254432396-12424.359254432477-12424.359254432438-12424.359254432420-12424.359254432477-12424.359254432438-12424.359254432420-12424.359254432478-12424.359254432438-12424.359254432415-12424.359254432442-12424.359254432462-12424.359254432477-12424.359254432438-12424.359254432426-12424.359254432411-12424.359254432464-12424.359254432407-12424.359254432387-12424.359254432489-12424.359254432489-12424.359254432489ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 5.9e-15 1.0e+02 -13365.376348109839 -13365.376348109812 0 -13365.376348109767-13365.376348109767-13365.376348109767-13365.376348109805-13365.376348109805-13365.376348109801-13365.376348109801-13365.376348109801-13365.376348109801-13365.376348109890-13365.376348109814-13365.376348109812-13365.376348109858-13365.376348109830-13365.376348109812-13365.376348109858-13365.376348109830-13365.376348109859-13365.376348109878-13365.376348109819-13365.376348109834-13365.376348109829-13365.376348109812-13365.376348109858-13365.376348109794-13365.376348109790-13365.376348109816-13365.376348109796-13365.376348109832-13365.376348109772-13365.376348109772-13365.376348109772ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.1e-15 1.0e+02 -28975.418149043584 -28975.418149043577 0 -28975.418149043551-28975.418149043551-28975.418149043551-28975.418149043577-28975.418149043577-28975.418149043540-28975.418149043540-28975.418149043540-28975.418149043540-28975.418149043628-28975.418149043580-28975.418149043580-28975.418149043599-28975.418149043566-28975.418149043580-28975.418149043599-28975.418149043566-28975.418149043544-28975.418149043602-28975.418149043639-28975.418149043620-28975.418149043569-28975.418149043580-28975.418149043599-28975.418149043555-28975.418149043599-28975.418149043573-28975.418149043573-28975.418149043555-28975.418149043635-28975.418149043635-28975.418149043635ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 4.0e-15 1.0e+02 -11038.900942216243 -11038.90094221626 0 -11038.900942216258-11038.900942216258-11038.900942216258-11038.900942216243-11038.900942216243-11038.900942216284-11038.900942216284-11038.900942216284-11038.900942216284-11038.900942216302-11038.900942216253-11038.900942216262-11038.900942216238-11038.900942216269-11038.900942216262-11038.900942216238-11038.900942216269-11038.900942216285-11038.900942216251-11038.900942216245-11038.900942216280-11038.900942216234-11038.900942216262-11038.900942216238-11038.900942216216-11038.900942216260-11038.900942216260-11038.900942216238-11038.900942216264-11038.900942216267-11038.900942216267-11038.900942216267ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 1.6e-15 1.0e+02 -1269.185907354050 -1269.18590735405 0 -1269.185907354051-1269.185907354051-1269.185907354051-1269.185907354049-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354048-1269.185907354050-1269.185907354051-1269.185907354048-1269.185907354048-1269.185907354049-1269.185907354048-1269.185907354051-1269.185907354049-1269.185907354050-1269.185907354051-1269.185907354050-1269.185907354052-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354050-1269.185907354050-1269.185907354050ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 4.8e-15 1.0e+02 -31274.345815344659 -31274.345815344674 0 -31274.345815344659-31274.345815344659-31274.345815344659-31274.345815344765-31274.345815344765-31274.345815344663-31274.345815344663-31274.345815344663-31274.345815344663-31274.345815344579-31274.345815344772-31274.345815344648-31274.345815344674-31274.345815344823-31274.345815344648-31274.345815344674-31274.345815344823-31274.345815344750-31274.345815344557-31274.345815344754-31274.345815344732-31274.345815344655-31274.345815344648-31274.345815344674-31274.345815344703-31274.345815344663-31274.345815344699-31274.345815344648-31274.345815344626-31274.345815344692-31274.345815344692-31274.345815344692ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.5e-14 6.5e+01 -24256.533496930944 -24256.533496930679 0 -24256.533496931006-24256.533496931006-24256.533496931006-24256.533496930784-24256.533496930784-24256.533496930686-24256.533496930588-24256.533496930519-24256.533496930686-24256.533496930693-24256.533496930642-24256.533496930722-24256.533496930351-24256.533496930304-24256.533496930722-24256.533496930351-24256.533496930304-24256.533496930304-24256.533496930726-24256.533496930708-24256.533496930675-24256.533496930679-24256.533496930722-24256.533496930351-24256.533496930890-24256.533496930871-24256.533496930570-24256.533496930602-24256.533496930522-24256.533496930413-24256.533496930413-24256.533496930413ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484399 0 -141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 1.2e-15 1.0e+02 -10382.687670791604 -10382.687670791602 0 -10382.687670791607-10382.687670791607-10382.687670791607-10382.687670791614-10382.687670791614-10382.687670791593-10382.687670791593-10382.687670791593-10382.687670791602-10382.687670791593-10382.687670791589-10382.687670791605-10382.687670791591-10382.687670791613-10382.687670791605-10382.687670791591-10382.687670791613-10382.687670791609-10382.687670791593-10382.687670791602-10382.687670791602-10382.687670791598-10382.687670791605-10382.687670791591-10382.687670791598-10382.687670791607-10382.687670791613-10382.687670791594-10382.687670791593-10382.687670791605-10382.687670791605-10382.687670791605ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 4.8e-15 1.0e+02 -2076.605271023545 -2076.605271023534 0 -2076.605271023534-2076.605271023534-2076.605271023534-2076.605271023531-2076.605271023531-2076.605271023524-2076.605271023529-2076.605271023524-2076.605271023529-2076.605271023534-2076.605271023534-2076.605271023539-2076.605271023526-2076.605271023537-2076.605271023539-2076.605271023526-2076.605271023537-2076.605271023534-2076.605271023533-2076.605271023532-2076.605271023534-2076.605271023533-2076.605271023539-2076.605271023526-2076.605271023541-2076.605271023544-2076.605271023534-2076.605271023536-2076.605271023537-2076.605271023542-2076.605271023542-2076.605271023542ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 2.2e-15 1.0e+02 -14315.157855084748 -14315.157855084739 0 -14315.157855084728-14315.157855084728-14315.157855084728-14315.157855084732-14315.157855084732-14315.157855084752-14315.157855084752-14315.157855084752-14315.157855084752-14315.157855084732-14315.157855084726-14315.157855084753-14315.157855084715-14315.157855084719-14315.157855084753-14315.157855084715-14315.157855084719-14315.157855084708-14315.157855084733-14315.157855084750-14315.157855084753-14315.157855084761-14315.157855084753-14315.157855084715-14315.157855084733-14315.157855084741-14315.157855084744-14315.157855084763-14315.157855084712-14315.157855084739-14315.157855084739-14315.157855084739ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 4.5e-15 1.0e+02 -18489.969415112271 -18489.969415112308 0 -18489.969415112311-18489.969415112311-18489.969415112311-18489.969415112351-18489.969415112351-18489.969415112326-18489.969415112326-18489.969415112249-18489.969415112249-18489.969415112289-18489.969415112333-18489.969415112271-18489.969415112308-18489.969415112344-18489.969415112271-18489.969415112308-18489.969415112344-18489.969415112304-18489.969415112286-18489.969415112344-18489.969415112308-18489.969415112293-18489.969415112271-18489.969415112308-18489.969415112253-18489.969415112286-18489.969415112224-18489.969415112337-18489.969415112315-18489.969415112224-18489.969415112224-18489.969415112224ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 3.9e-15 1.0e+02 -12061.463640656326 -12061.463640656375 0 -12061.463640656359-12061.463640656359-12061.463640656359-12061.463640656370-12061.463640656370-12061.463640656366-12061.463640656366-12061.463640656366-12061.463640656366-12061.463640656406-12061.463640656366-12061.463640656419-12061.463640656408-12061.463640656331-12061.463640656419-12061.463640656408-12061.463640656331-12061.463640656393-12061.463640656408-12061.463640656370-12061.463640656348-12061.463640656388-12061.463640656419-12061.463640656408-12061.463640656328-12061.463640656337-12061.463640656415-12061.463640656375-12061.463640656386-12061.463640656391-12061.463640656391-12061.463640656391ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 1.4e-15 1.0e+02 -6277.337937891358 -6277.3379378913596 0 -6277.337937891354-6277.337937891354-6277.337937891354-6277.337937891366-6277.337937891366-6277.337937891353-6277.337937891353-6277.337937891353-6277.337937891353-6277.337937891355-6277.337937891355-6277.337937891361-6277.337937891362-6277.337937891361-6277.337937891361-6277.337937891362-6277.337937891361-6277.337937891352-6277.337937891358-6277.337937891369-6277.337937891355-6277.337937891355-6277.337937891361-6277.337937891362-6277.337937891358-6277.337937891356-6277.337937891360-6277.337937891366-6277.337937891359-6277.337937891363-6277.337937891363-6277.337937891363ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 4.1e-15 1.0e+02 -5742.002592064516 -5742.0025920645303 0 -5742.002592064530-5742.002592064530-5742.002592064530-5742.002592064521-5742.002592064521-5742.002592064528-5742.002592064528-5742.002592064528-5742.002592064528-5742.002592064535-5742.002592064547-5742.002592064532-5742.002592064530-5742.002592064528-5742.002592064532-5742.002592064530-5742.002592064528-5742.002592064543-5742.002592064554-5742.002592064538-5742.002592064554-5742.002592064550-5742.002592064532-5742.002592064530-5742.002592064530-5742.002592064540-5742.002592064513-5742.002592064520-5742.002592064533-5742.002592064522-5742.002592064522-5742.002592064522ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 6.7e-15 1.0e+02 -16809.392853649279 -16809.392853649257 0 -16809.392853649300-16809.392853649300-16809.392853649300-16809.392853649235-16809.392853649235-16809.392853649249-16809.392853649249-16809.392853649249-16809.392853649249-16809.392853649279-16809.392853649311-16809.392853649286-16809.392853649257-16809.392853649231-16809.392853649286-16809.392853649257-16809.392853649231-16809.392853649279-16809.392853649158-16809.392853649224-16809.392853649209-16809.392853649217-16809.392853649286-16809.392853649257-16809.392853649246-16809.392853649144-16809.392853649351-16809.392853649268-16809.392853649195-16809.392853649326-16809.392853649326-16809.392853649326ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805796 0 -599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 5.1e-15 1.0e+02 -1202.238539503363 -1202.2385395033709 0 -1202.238539503369-1202.238539503369-1202.238539503369-1202.238539503366-1202.238539503366-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503376-1202.238539503376-1202.238539503367-1202.238539503374-1202.238539503375-1202.238539503367-1202.238539503374-1202.238539503375-1202.238539503375-1202.238539503373-1202.238539503376-1202.238539503376-1202.238539503377-1202.238539503367-1202.238539503374-1202.238539503367-1202.238539503368-1202.238539503373-1202.238539503371-1202.238539503370-1202.238539503366-1202.238539503366-1202.238539503366ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.2e-14 4.5e+01 -8907.178393448085 -8907.1783934481955 0 -8907.178393448095-8907.178393448095-8907.178393448095-8907.178393448305-8907.178393448305-8907.178393448350-8907.178393448143-8907.178393448354-8907.178393448310-8907.178393448010-8907.178393448008-8907.178393448145-8907.178393448201-8907.178393448183-8907.178393448145-8907.178393448201-8907.178393448183-8907.178393448195-8907.178393448019-8907.178393448019-8907.178393447995-8907.178393448026-8907.178393448145-8907.178393448201-8907.178393448188-8907.178393448195-8907.178393448328-8907.178393448257-8907.178393448236-8907.178393448216-8907.178393448216-8907.178393448216ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 3.7e-15 1.0e+02 -33560.761446558608 -33560.761446558681 0 -33560.761446558587-33560.761446558587-33560.761446558587-33560.761446558718-33560.761446558718-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558747-33560.761446558739-33560.761446558688-33560.761446558558-33560.761446558659-33560.761446558688-33560.761446558558-33560.761446558659-33560.761446558696-33560.761446558688-33560.761446558754-33560.761446558565-33560.761446558638-33560.761446558688-33560.761446558558-33560.761446558594-33560.761446558688-33560.761446558754-33560.761446558667-33560.761446558659-33560.761446558725-33560.761446558725-33560.761446558725ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 5.6e-15 1.0e+02 -13847.754838320039 -13847.754838319996 0 -13847.754838319986-13847.754838319986-13847.754838319986-13847.754838320010-13847.754838320010-13847.754838319945-13847.754838319945-13847.754838319945-13847.754838319945-13847.754838319970-13847.754838320008-13847.754838319950-13847.754838320005-13847.754838320003-13847.754838319950-13847.754838320005-13847.754838320003-13847.754838320012-13847.754838319917-13847.754838319996-13847.754838319983-13847.754838320014-13847.754838319950-13847.754838320005-13847.754838319934-13847.754838320028-13847.754838320001-13847.754838320021-13847.754838319979-13847.754838320030-13847.754838320030-13847.754838320030ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 5.6e-15 1.0e+02 -32034.920390459069 -32034.920390459018 0 -32034.920390458985-32034.920390458985-32034.920390458985-32034.920390458992-32034.920390458992-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459018-32034.920390459069-32034.920390458989-32034.920390458941-32034.920390459010-32034.920390458989-32034.920390458941-32034.920390459010-32034.920390459105-32034.920390459039-32034.920390458999-32034.920390459014-32034.920390459047-32034.920390458989-32034.920390458941-32034.920390459047-32034.920390459039-32034.920390459160-32034.920390459054-32034.920390458992-32034.920390459196-32034.920390459196-32034.920390459196ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 1.5e-14 6.6e+01 -199.838235999813 -199.838235999814 0 -199.838235999813-199.838235999813-199.838235999813-199.838235999815-199.838235999815-199.838235999815-199.838235999815-199.838235999815-199.838235999815-199.838235999813-199.838235999813-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999813-199.838235999813-199.838235999813-199.838235999813-199.838235999814-199.838235999814-199.838235999815-199.838235999813-199.838235999814-199.838235999814-199.838235999814-199.838235999811-199.838235999811-199.838235999811ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 4.4e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992362-1148.426745992362-1148.426745992357-1148.426745992357-1148.426745992357-1148.426745992357-1148.426745992358-1148.426745992364-1148.426745992358-1148.426745992360-1148.426745992359-1148.426745992358-1148.426745992360-1148.426745992359-1148.426745992360-1148.426745992355-1148.426745992359-1148.426745992361-1148.426745992356-1148.426745992358-1148.426745992360-1148.426745992359-1148.426745992357-1148.426745992359-1148.426745992359-1148.426745992354-1148.426745992359-1148.426745992359-1148.426745992359ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 6.3e-15 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900049-162.164361900050-162.164361900049-162.164361900049-162.164361900050-162.164361900049-162.164361900049-162.164361900050-162.164361900050-162.164361900049-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900049-162.164361900050-162.164361900049-162.164361900049-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900049-162.164361900050-162.164361900051-162.164361900051-162.164361900051ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 3.4e-15 1.0e+02 -3788.706944734586 -3788.7069447346048 0 -3788.706944734602-3788.706944734602-3788.706944734602-3788.706944734610-3788.706944734610-3788.706944734606-3788.706944734608-3788.706944734604-3788.706944734605-3788.706944734613-3788.706944734609-3788.706944734605-3788.706944734608-3788.706944734604-3788.706944734605-3788.706944734608-3788.706944734604-3788.706944734602-3788.706944734615-3788.706944734616-3788.706944734602-3788.706944734612-3788.706944734605-3788.706944734608-3788.706944734613-3788.706944734601-3788.706944734592-3788.706944734608-3788.706944734612-3788.706944734593-3788.706944734593-3788.706944734593ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 3.7e-15 1.0e+02 -9285.360557295497 -9285.3605572954966 0 -9285.360557295500-9285.360557295500-9285.360557295500-9285.360557295491-9285.360557295491-9285.360557295518-9285.360557295495-9285.360557295462-9285.360557295518-9285.360557295489-9285.360557295513-9285.360557295506-9285.360557295511-9285.360557295497-9285.360557295506-9285.360557295511-9285.360557295497-9285.360557295489-9285.360557295488-9285.360557295508-9285.360557295482-9285.360557295469-9285.360557295506-9285.360557295511-9285.360557295495-9285.360557295515-9285.360557295475-9285.360557295517-9285.360557295497-9285.360557295484-9285.360557295484-9285.360557295484ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 7.7e-15 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431382-128.741292431383-128.741292431383-128.741292431382-128.741292431383-128.741292431383-128.741292431382-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431382-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 4.7e-15 1.0e+02 -1507.584369129009 -1507.5843691290049 0 -1507.584369129008-1507.584369129008-1507.584369129008-1507.584369129001-1507.584369129001-1507.584369129003-1507.584369129003-1507.584369129003-1507.584369129003-1507.584369129012-1507.584369129004-1507.584369129003-1507.584369129005-1507.584369129003-1507.584369129003-1507.584369129005-1507.584369129003-1507.584369129010-1507.584369129012-1507.584369129008-1507.584369129007-1507.584369129003-1507.584369129003-1507.584369129005-1507.584369129009-1507.584369129009-1507.584369129009-1507.584369129005-1507.584369129006-1507.584369129010-1507.584369129010-1507.584369129010ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 2.4e-15 1.0e+02 -32781.062987846963 -32781.062987846999 0 -32781.062987846963-32781.062987846963-32781.062987846963-32781.062987847021-32781.062987847021-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987847050-32781.062987847035-32781.062987847050-32781.062987847028-32781.062987847028-32781.062987847050-32781.062987847028-32781.062987847028-32781.062987846984-32781.062987847065-32781.062987846919-32781.062987846934-32781.062987847072-32781.062987847050-32781.062987847028-32781.062987847035-32781.062987846926-32781.062987846992-32781.062987847043-32781.062987846948-32781.062987846934-32781.062987846934-32781.062987846934ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 3.7e-15 1.0e+02 -26324.227023421838 -26324.227023421885 0 -26324.227023421823-26324.227023421823-26324.227023421823-26324.227023421900-26324.227023421900-26324.227023421958-26324.227023421958-26324.227023421958-26324.227023421958-26324.227023421892-26324.227023421845-26324.227023421885-26324.227023421863-26324.227023421914-26324.227023421885-26324.227023421863-26324.227023421914-26324.227023421914-26324.227023421881-26324.227023421947-26324.227023421921-26324.227023421885-26324.227023421885-26324.227023421863-26324.227023421889-26324.227023421787-26324.227023421896-26324.227023421816-26324.227023421827-26324.227023421856-26324.227023421856-26324.227023421856ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 3.6e-15 1.0e+02 -16293.593739778924 -16293.593739778922 0 -16293.593739778948-16293.593739778948-16293.593739778948-16293.593739778946-16293.593739778946-16293.593739778922-16293.593739778922-16293.593739778922-16293.593739778922-16293.593739778891-16293.593739778928-16293.593739778920-16293.593739778953-16293.593739778946-16293.593739778920-16293.593739778953-16293.593739778946-16293.593739778897-16293.593739778913-16293.593739778915-16293.593739778897-16293.593739778906-16293.593739778920-16293.593739778953-16293.593739778917-16293.593739778864-16293.593739778920-16293.593739778937-16293.593739778937-16293.593739778897-16293.593739778897-16293.593739778897ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074614-341.025422074614-341.025422074614-341.025422074614-341.025422074614-341.025422074613-341.025422074614-341.025422074613-341.025422074612-341.025422074614-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074613-341.025422074614-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 4.4e-15 1.0e+02 -25009.637645804374 -25009.63764580432 0 -25009.637645804338-25009.637645804338-25009.637645804338-25009.637645804418-25009.637645804418-25009.637645804320-25009.637645804320-25009.637645804320-25009.637645804320-25009.637645804331-25009.637645804320-25009.637645804320-25009.637645804378-25009.637645804316-25009.637645804320-25009.637645804378-25009.637645804316-25009.637645804323-25009.637645804320-25009.637645804312-25009.637645804327-25009.637645804411-25009.637645804320-25009.637645804378-25009.637645804403-25009.637645804429-25009.637645804272-25009.637645804254-25009.637645804280-25009.637645804287-25009.637645804287-25009.637645804287ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 5.2e-15 1.0e+02 -19523.620036653581 -19523.620036653541 0 -19523.620036653545-19523.620036653545-19523.620036653545-19523.620036653498-19523.620036653498-19523.620036653516-19523.620036653516-19523.620036653516-19523.620036653516-19523.620036653545-19523.620036653439-19523.620036653494-19523.620036653549-19523.620036653560-19523.620036653494-19523.620036653549-19523.620036653560-19523.620036653512-19523.620036653476-19523.620036653549-19523.620036653469-19523.620036653541-19523.620036653494-19523.620036653549-19523.620036653461-19523.620036653450-19523.620036653581-19523.620036653549-19523.620036653519-19523.620036653574-19523.620036653574-19523.620036653574ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 3.5e-15 1.0e+02 -4937.941493761939 -4937.9414937619295 0 -4937.941493761928-4937.941493761928-4937.941493761928-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761934-4937.941493761929-4937.941493761920-4937.941493761942-4937.941493761932-4937.941493761920-4937.941493761942-4937.941493761932-4937.941493761943-4937.941493761942-4937.941493761923-4937.941493761940-4937.941493761925-4937.941493761920-4937.941493761942-4937.941493761931-4937.941493761939-4937.941493761912-4937.941493761923-4937.941493761928-4937.941493761923-4937.941493761923-4937.941493761923ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 5.8e-15 1.0e+02 -9651.249736044852 -9651.2497360448961 0 -9651.249736044872-9651.249736044872-9651.249736044872-9651.249736044856-9651.249736044856-9651.249736044880-9651.249736044880-9651.249736044880-9651.249736044880-9651.249736044891-9651.249736044912-9651.249736044889-9651.249736044952-9651.249736044905-9651.249736044889-9651.249736044952-9651.249736044905-9651.249736044898-9651.249736044898-9651.249736044903-9651.249736044907-9651.249736044903-9651.249736044889-9651.249736044952-9651.249736044896-9651.249736044938-9651.249736044898-9651.249736044927-9651.249736044871-9651.249736044896-9651.249736044896-9651.249736044896ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 3.7e-15 1.0e+02 -20670.502303047491 -20670.502303047502 0 -20670.502303047451-20670.502303047451-20670.502303047451-20670.502303047517-20670.502303047517-20670.502303047502-20670.502303047502-20670.502303047502-20670.502303047502-20670.502303047426-20670.502303047469-20670.502303047466-20670.502303047509-20670.502303047469-20670.502303047466-20670.502303047509-20670.502303047469-20670.502303047459-20670.502303047455-20670.502303047473-20670.502303047546-20670.502303047568-20670.502303047466-20670.502303047509-20670.502303047480-20670.502303047480-20670.502303047513-20670.502303047517-20670.502303047459-20670.502303047524-20670.502303047524-20670.502303047524ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 2.9e-15 1.0e+02 -8895.969300207891 -8895.9693002079148 0 -8895.969300207928-8895.969300207928-8895.969300207928-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207918-8895.969300207918-8895.969300207940-8895.969300207911-8895.969300207933-8895.969300207940-8895.969300207911-8895.969300207933-8895.969300207913-8895.969300207915-8895.969300207913-8895.969300207929-8895.969300207904-8895.969300207940-8895.969300207911-8895.969300207920-8895.969300207933-8895.969300207911-8895.969300207920-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 2.1e-15 1.0e+02 -16995.855824396451 -16995.855824396465 0 -16995.855824396443-16995.855824396443-16995.855824396443-16995.855824396447-16995.855824396447-16995.855824396476-16995.855824396476-16995.855824396476-16995.855824396476-16995.855824396465-16995.855824396436-16995.855824396484-16995.855824396454-16995.855824396498-16995.855824396484-16995.855824396454-16995.855824396498-16995.855824396469-16995.855824396454-16995.855824396480-16995.855824396469-16995.855824396484-16995.855824396484-16995.855824396454-16995.855824396473-16995.855824396476-16995.855824396458-16995.855824396462-16995.855824396502-16995.855824396451-16995.855824396451-16995.855824396451ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 6.5e-15 1.0e+02 -27028.459891878771 -27028.459891878934 0 -27028.459891878887-27028.459891878887-27028.459891878887-27028.459891878920-27028.459891878920-27028.459891879018-27028.459891879018-27028.459891879018-27028.459891879018-27028.459891878760-27028.459891878902-27028.459891879025-27028.459891878945-27028.459891878938-27028.459891879025-27028.459891878945-27028.459891878938-27028.459891878825-27028.459891878996-27028.459891878934-27028.459891878927-27028.459891878865-27028.459891879025-27028.459891878945-27028.459891878942-27028.459891878796-27028.459891878865-27028.459891878934-27028.459891878869-27028.459891878832-27028.459891878832-27028.459891878832ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 2.0e-15 1.0e+02 -14723.104398983784 -14723.104398983764 0 -14723.104398983773-14723.104398983773-14723.104398983773-14723.104398983793-14723.104398983793-14723.104398983764-14723.104398983764-14723.104398983764-14723.104398983764-14723.104398983774-14723.104398983769-14723.104398983769-14723.104398983762-14723.104398983773-14723.104398983769-14723.104398983762-14723.104398983773-14723.104398983782-14723.104398983765-14723.104398983778-14723.104398983774-14723.104398983756-14723.104398983769-14723.104398983762-14723.104398983756-14723.104398983756-14723.104398983744-14723.104398983742-14723.104398983760-14723.104398983756-14723.104398983756-14723.104398983756ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 3.4e-15 1.0e+02 -2936.319637163677 -2936.3196371636768 0 -2936.319637163677-2936.319637163677-2936.319637163677-2936.319637163684-2936.319637163684-2936.319637163676-2936.319637163676-2936.319637163676-2936.319637163676-2936.319637163683-2936.319637163679-2936.319637163676-2936.319637163675-2936.319637163682-2936.319637163676-2936.319637163675-2936.319637163682-2936.319637163677-2936.319637163683-2936.319637163667-2936.319637163671-2936.319637163679-2936.319637163676-2936.319637163675-2936.319637163680-2936.319637163684-2936.319637163679-2936.319637163678-2936.319637163685-2936.319637163676-2936.319637163676-2936.319637163676ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 3.5e-15 1.0e+02 -15779.783125021524 -15779.783125021435 0 -15779.783125021424-15779.783125021424-15779.783125021424-15779.783125021442-15779.783125021442-15779.783125021402-15779.783125021402-15779.783125021402-15779.783125021402-15779.783125021424-15779.783125021440-15779.783125021435-15779.783125021424-15779.783125021468-15779.783125021435-15779.783125021424-15779.783125021468-15779.783125021457-15779.783125021391-15779.783125021480-15779.783125021462-15779.783125021455-15779.783125021435-15779.783125021424-15779.783125021411-15779.783125021380-15779.783125021486-15779.783125021444-15779.783125021439-15779.783125021468-15779.783125021451-15779.783125021468ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 3.1e-15 1.0e+02 -4682.991529519688 -4682.9915295196824 0 -4682.991529519672-4682.991529519672-4682.991529519672-4682.991529519668-4682.991529519668-4682.991529519685-4682.991529519685-4682.991529519685-4682.991529519685-4682.991529519684-4682.991529519674-4682.991529519678-4682.991529519682-4682.991529519689-4682.991529519678-4682.991529519682-4682.991529519689-4682.991529519689-4682.991529519688-4682.991529519679-4682.991529519675-4682.991529519672-4682.991529519678-4682.991529519682-4682.991529519668-4682.991529519678-4682.991529519692-4682.991529519688-4682.991529519696-4682.991529519690-4682.991529519691-4682.991529519690ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 3.2e-15 1.0e+02 -21819.776384259414 -21819.776384259429 0 -21819.776384259498-21819.776384259498-21819.776384259498-21819.776384259414-21819.776384259414-21819.776384259425-21819.776384259429-21819.776384259429-21819.776384259429-21819.776384259396-21819.776384259461-21819.776384259461-21819.776384259425-21819.776384259454-21819.776384259461-21819.776384259425-21819.776384259454-21819.776384259421-21819.776384259392-21819.776384259472-21819.776384259392-21819.776384259436-21819.776384259461-21819.776384259425-21819.776384259432-21819.776384259414-21819.776384259389-21819.776384259421-21819.776384259436-21819.776384259436-21819.776384259436-21819.776384259436ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 4.1e-15 1.0e+02 -4438.882360361475 -4438.8823603614856 0 -4438.882360361486-4438.882360361486-4438.882360361486-4438.882360361479-4438.882360361479-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361471-4438.882360361485-4438.882360361494-4438.882360361494-4438.882360361496-4438.882360361494-4438.882360361494-4438.882360361496-4438.882360361472-4438.882360361504-4438.882360361490-4438.882360361480-4438.882360361492-4438.882360361494-4438.882360361494-4438.882360361495-4438.882360361486-4438.882360361477-4438.882360361475-4438.882360361483-4438.882360361488-4438.882360361488-4438.882360361488ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 5.0e-15 1.0e+02 -398.093297681921 -398.09329768192299 0 -398.093297681924-398.093297681924-398.093297681924-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681922-398.093297681923-398.093297681922-398.093297681922-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681924-398.093297681922-398.093297681921-398.093297681921-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 4.3e-15 1.0e+02 -6310.230407621436 -6310.230407621425 0 -6310.230407621398-6310.230407621398-6310.230407621398-6310.230407621399-6310.230407621399-6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621431-6310.230407621424-6310.230407621419-6310.230407621425-6310.230407621425-6310.230407621419-6310.230407621425-6310.230407621425-6310.230407621428-6310.230407621433-6310.230407621410-6310.230407621423-6310.230407621430-6310.230407621419-6310.230407621425-6310.230407621411-6310.230407621434-6310.230407621433-6310.230407621419-6310.230407621420-6310.230407621435-6310.230407621435-6310.230407621435ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 5.2e-15 1.0e+02 -758.665287388325 -758.66528738832903 0 -758.665287388329-758.665287388329-758.665287388329-758.665287388332-758.665287388332-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388333-758.665287388330-758.665287388328-758.665287388329-758.665287388331-758.665287388328-758.665287388329-758.665287388331-758.665287388329-758.665287388331-758.665287388329-758.665287388328-758.665287388331-758.665287388328-758.665287388329-758.665287388331-758.665287388333-758.665287388326-758.665287388329-758.665287388330-758.665287388327-758.665287388327-758.665287388327ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 3.0e-15 1.0e+02 -2401.120959563841 -2401.1209595638529 0 -2401.120959563860-2401.120959563860-2401.120959563860-2401.120959563850-2401.120959563850-2401.120959563853-2401.120959563853-2401.120959563853-2401.120959563853-2401.120959563854-2401.120959563850-2401.120959563847-2401.120959563857-2401.120959563854-2401.120959563847-2401.120959563857-2401.120959563854-2401.120959563852-2401.120959563851-2401.120959563847-2401.120959563847-2401.120959563852-2401.120959563847-2401.120959563857-2401.120959563856-2401.120959563852-2401.120959563853-2401.120959563853-2401.120959563848-2401.120959563850-2401.120959563850-2401.120959563850ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.5e-15 1.0e+02 -289.360567005378 -289.36056700538001 0 -289.360567005380-289.360567005380-289.360567005380-289.360567005379-289.360567005379-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005379-289.360567005380-289.360567005380-289.360567005379-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005379-289.360567005380-289.360567005379-289.360567005380-289.360567005379-289.360567005380-289.360567005380-289.360567005379-289.360567005379-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 3.6e-15 1.0e+02 -10038.122558654788 -10038.122558654821 0 -10038.122558654821-10038.122558654821-10038.122558654821-10038.122558654821-10038.122558654821-10038.122558654832-10038.122558654832-10038.122558654832-10038.122558654832-10038.122558654832-10038.122558654857-10038.122558654804-10038.122558654844-10038.122558654810-10038.122558654804-10038.122558654844-10038.122558654810-10038.122558654795-10038.122558654823-10038.122558654792-10038.122558654826-10038.122558654815-10038.122558654804-10038.122558654844-10038.122558654803-10038.122558654804-10038.122558654839-10038.122558654833-10038.122558654804-10038.122558654817-10038.122558654817-10038.122558654817ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 3.3e-15 1.0e+02 -6019.814831869649 -6019.8148318696622 0 -6019.814831869679-6019.814831869679-6019.814831869679-6019.814831869659-6019.814831869659-6019.814831869674-6019.814831869674-6019.814831869674-6019.814831869674-6019.814831869662-6019.814831869665-6019.814831869642-6019.814831869653-6019.814831869652-6019.814831869642-6019.814831869653-6019.814831869652-6019.814831869644-6019.814831869659-6019.814831869664-6019.814831869662-6019.814831869667-6019.814831869642-6019.814831869653-6019.814831869660-6019.814831869659-6019.814831869654-6019.814831869649-6019.814831869666-6019.814831869679-6019.814831869679-6019.814831869679ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 4.2e-15 1.0e+02 -3129.388218546485 -3129.3882185464809 0 -3129.388218546484-3129.388218546484-3129.388218546484-3129.388218546480-3129.388218546480-3129.388218546474-3129.388218546474-3129.388218546474-3129.388218546474-3129.388218546468-3129.388218546485-3129.388218546474-3129.388218546479-3129.388218546481-3129.388218546474-3129.388218546479-3129.388218546481-3129.388218546489-3129.388218546478-3129.388218546492-3129.388218546483-3129.388218546487-3129.388218546474-3129.388218546479-3129.388218546480-3129.388218546485-3129.388218546491-3129.388218546494-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 4.8e-15 1.0e+02 -14795.474901677364 -14795.474901677368 0 -14795.474901677408-14795.474901677408-14795.474901677408-14795.474901677373-14795.474901677373-14795.474901677357-14795.474901677357-14795.474901677357-14795.474901677357-14795.474901677355-14795.474901677397-14795.474901677426-14795.474901677426-14795.474901677362-14795.474901677426-14795.474901677426-14795.474901677362-14795.474901677360-14795.474901677422-14795.474901677395-14795.474901677359-14795.474901677355-14795.474901677426-14795.474901677426-14795.474901677357-14795.474901677326-14795.474901677353-14795.474901677297-14795.474901677371-14795.474901677368-14795.474901677368-14795.474901677368ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 4.0e-15 1.0e+02 -11229.649115708382 -11229.649115708378 0 -11229.649115708378-11229.649115708378-11229.649115708378-11229.649115708351-11229.649115708351-11229.649115708375-11229.649115708375-11229.649115708375-11229.649115708375-11229.649115708333-11229.649115708376-11229.649115708351-11229.649115708382-11229.649115708395-11229.649115708351-11229.649115708382-11229.649115708395-11229.649115708395-11229.649115708382-11229.649115708396-11229.649115708351-11229.649115708400-11229.649115708351-11229.649115708382-11229.649115708382-11229.649115708378-11229.649115708382-11229.649115708386-11229.649115708398-11229.649115708349-11229.649115708349-11229.649115708349ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 8.0e-15 1.0e+02 -4206.714144398905 -4206.7141443989003 0 -4206.714144398901-4206.714144398901-4206.714144398901-4206.714144398881-4206.714144398881-4206.714144398888-4206.714144398888-4206.714144398888-4206.714144398888-4206.714144398903-4206.714144398890-4206.714144398900-4206.714144398907-4206.714144398898-4206.714144398900-4206.714144398907-4206.714144398898-4206.714144398915-4206.714144398908-4206.714144398899-4206.714144398905-4206.714144398911-4206.714144398900-4206.714144398907-4206.714144398890-4206.714144398900-4206.714144398867-4206.714144398902-4206.714144398902-4206.714144398892-4206.714144398892-4206.714144398892ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 4.3e-15 1.0e+02 -6614.277191170443 -6614.2771911704313 0 -6614.277191170413-6614.277191170413-6614.277191170413-6614.277191170437-6614.277191170437-6614.277191170422-6614.277191170422-6614.277191170422-6614.277191170422-6614.277191170429-6614.277191170459-6614.277191170428-6614.277191170448-6614.277191170445-6614.277191170428-6614.277191170448-6614.277191170445-6614.277191170448-6614.277191170451-6614.277191170439-6614.277191170449-6614.277191170431-6614.277191170428-6614.277191170448-6614.277191170422-6614.277191170423-6614.277191170431-6614.277191170409-6614.277191170439-6614.277191170431-6614.277191170431-6614.277191170431ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 3.0e-15 1.0e+02 -24362.665311390039 -24362.665311389992 0 -24362.665311390010-24362.665311390010-24362.665311390010-24362.665311390007-24362.665311390007-24362.665311390039-24362.665311390039-24362.665311390039-24362.665311390039-24362.665311389956-24362.665311389952-24362.665311389967-24362.665311389992-24362.665311390017-24362.665311389967-24362.665311389992-24362.665311390017-24362.665311389992-24362.665311390036-24362.665311389930-24362.665311389937-24362.665311390039-24362.665311389967-24362.665311389992-24362.665311390065-24362.665311389977-24362.665311389967-24362.665311389937-24362.665311390032-24362.665311389945-24362.665311389945-24362.665311389945ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 9.5e-15 1.0e+02 -849.069869775765 -849.06986977576298 0 -849.069869775763-849.069869775763-849.069869775763-849.069869775762-849.069869775762-849.069869775760-849.069869775760-849.069869775760-849.069869775760-849.069869775761-849.069869775767-849.069869775767-849.069869775763-849.069869775762-849.069869775767-849.069869775763-849.069869775762-849.069869775771-849.069869775767-849.069869775766-849.069869775764-849.069869775759-849.069869775767-849.069869775763-849.069869775766-849.069869775760-849.069869775764-849.069869775766-849.069869775762-849.069869775762-849.069869775762-849.069869775762ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 5.9e-15 1.0e+02 -18964.980392422782 -18964.980392422713 0 -18964.980392422691-18964.980392422691-18964.980392422691-18964.980392422724-18964.980392422724-18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422825-18964.980392422727-18964.980392422734-18964.980392422713-18964.980392422705-18964.980392422734-18964.980392422713-18964.980392422705-18964.980392422709-18964.980392422705-18964.980392422687-18964.980392422742-18964.980392422702-18964.980392422734-18964.980392422713-18964.980392422756-18964.980392422709-18964.980392422676-18964.980392422716-18964.980392422640-18964.980392422698-18964.980392422698-18964.980392422698ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 4.6e-15 1.0e+02 -12943.673231341332 -12943.673231341267 0 -12943.673231341230-12943.673231341230-12943.673231341230-12943.673231341267-12943.673231341267-12943.673231341272-12943.673231341272-12943.673231341272-12943.673231341272-12943.673231341327-12943.673231341249-12943.673231341227-12943.673231341272-12943.673231341259-12943.673231341227-12943.673231341272-12943.673231341259-12943.673231341301-12943.673231341287-12943.673231341289-12943.673231341223-12943.673231341250-12943.673231341227-12943.673231341272-12943.673231341241-12943.673231341269-12943.673231341252-12943.673231341272-12943.673231341289-12943.673231341250-12943.673231341250-12943.673231341250ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 5.3e-15 1.0e+02 -25598.130377186080 -25598.130377186102 0 -25598.130377186029-25598.130377186029-25598.130377186029-25598.130377186131-25598.130377186131-25598.130377186109-25598.130377186033-25598.130377186102-25598.130377186157-25598.130377186157-25598.130377186120-25598.130377186037-25598.130377186051-25598.130377186149-25598.130377186037-25598.130377186051-25598.130377186149-25598.130377186062-25598.130377186128-25598.130377186149-25598.130377186146-25598.130377186179-25598.130377186037-25598.130377186051-25598.130377186237-25598.130377186157-25598.130377186044-25598.130377186051-25598.130377186160-25598.130377186058-25598.130377186058-25598.130377186058ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 3.3e-15 1.0e+02 -941.660675122609 -941.66067512260895 0 -941.660675122611-941.660675122611-941.660675122611-941.660675122610-941.660675122610-941.660675122610-941.660675122610-941.660675122610-941.660675122610-941.660675122609-941.660675122610-941.660675122607-941.660675122609-941.660675122606-941.660675122607-941.660675122609-941.660675122606-941.660675122608-941.660675122608-941.660675122608-941.660675122609-941.660675122608-941.660675122607-941.660675122609-941.660675122607-941.660675122608-941.660675122606-941.660675122611-941.660675122612-941.660675122611-941.660675122611-941.660675122611ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 3.3e-15 1.0e+02 -15283.018032218348 -15283.018032218402 0 -15283.018032218417-15283.018032218417-15283.018032218417-15283.018032218370-15283.018032218370-15283.018032218359-15283.018032218359-15283.018032218359-15283.018032218359-15283.018032218379-15283.018032218370-15283.018032218382-15283.018032218351-15283.018032218424-15283.018032218382-15283.018032218351-15283.018032218424-15283.018032218406-15283.018032218410-15283.018032218401-15283.018032218410-15283.018032218404-15283.018032218382-15283.018032218351-15283.018032218390-15283.018032218410-15283.018032218435-15283.018032218402-15283.018032218413-15283.018032218430-15283.018032218430-15283.018032218430ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 2.2e-15 1.0e+02 -5307.534782330825 -5307.534782330833 0 -5307.534782330828-5307.534782330828-5307.534782330828-5307.534782330833-5307.534782330833-5307.534782330835-5307.534782330838-5307.534782330831-5307.534782330835-5307.534782330837-5307.534782330830-5307.534782330827-5307.534782330834-5307.534782330835-5307.534782330827-5307.534782330834-5307.534782330835-5307.534782330830-5307.534782330841-5307.534782330829-5307.534782330845-5307.534782330837-5307.534782330827-5307.534782330834-5307.534782330833-5307.534782330827-5307.534782330826-5307.534782330837-5307.534782330838-5307.534782330826-5307.534782330826-5307.534782330826ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 4.5e-15 1.0e+02 -3333.557345854181 -3333.557345854189 0 -3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854193-3333.557345854193-3333.557345854193-3333.557345854193-3333.557345854190-3333.557345854179-3333.557345854181-3333.557345854195-3333.557345854187-3333.557345854181-3333.557345854195-3333.557345854187-3333.557345854174-3333.557345854183-3333.557345854185-3333.557345854182-3333.557345854178-3333.557345854181-3333.557345854195-3333.557345854186-3333.557345854188-3333.557345854192-3333.557345854195-3333.557345854183-3333.557345854191-3333.557345854191-3333.557345854191ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 4.3e-15 1.0e+02 -13395.794054369167 -13395.794054369173 0 -13395.794054369138-13395.794054369138-13395.794054369138-13395.794054369195-13395.794054369195-13395.794054369162-13395.794054369162-13395.794054369162-13395.794054369162-13395.794054369206-13395.794054369164-13395.794054369158-13395.794054369184-13395.794054369157-13395.794054369158-13395.794054369184-13395.794054369157-13395.794054369231-13395.794054369180-13395.794054369175-13395.794054369153-13395.794054369173-13395.794054369158-13395.794054369184-13395.794054369142-13395.794054369178-13395.794054369209-13395.794054369200-13395.794054369229-13395.794054369188-13395.794054369188-13395.794054369188ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.7e-15 1.0e+02 -1699.535304184783 -1699.5353041847829 0 -1699.535304184786-1699.535304184786-1699.535304184786-1699.535304184784-1699.535304184784-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184783-1699.535304184785-1699.535304184782-1699.535304184783-1699.535304184785-1699.535304184782-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184785-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184783-1699.535304184782-1699.535304184784-1699.535304184784-1699.535304184784ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 6.3e-15 1.0e+02 -3536.662607697585 -3536.6626076975808 0 -3536.662607697571-3536.662607697571-3536.662607697571-3536.662607697582-3536.662607697582-3536.662607697581-3536.662607697581-3536.662607697581-3536.662607697581-3536.662607697571-3536.662607697576-3536.662607697570-3536.662607697575-3536.662607697583-3536.662607697570-3536.662607697575-3536.662607697583-3536.662607697580-3536.662607697575-3536.662607697574-3536.662607697603-3536.662607697582-3536.662607697570-3536.662607697575-3536.662607697593-3536.662607697580-3536.662607697584-3536.662607697578-3536.662607697582-3536.662607697583-3536.662607697583-3536.662607697583ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 2.7e-14 3.8e+01 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427ATOM/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 -37.758721798835-37.758721798835-37.758721798834-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798834-37.758721798834-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798835ATOM/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 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/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 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/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 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/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 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/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 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/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 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/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 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/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 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/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 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 8.2e-15 1.0e+02 -19601.624766751498 -19601.624766751447 0 -19601.624766751458-19601.624766751458-19601.624766751458-19601.624766751356-19601.624766751356-19601.624766751491-19601.624766751469-19601.624766751469-19601.624766751454-19601.624766751447 -19601.624766751524-19601.624766751287-19601.624766751516-19601.624766751524-19601.624766751287-19601.624766751516-19601.624766751414-19601.624766751382-19601.624766751451-19601.624766751447-19601.624766751491-19601.624766751524-19601.624766751287-19601.624766751356-19601.624766751323-19601.624766751440-19601.624766751356-19601.624766751491-19601.624766751374-19601.624766751374-19601.624766751374ATOM/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 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/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 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/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 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 5.7e-15 1.0e+02 -25598.253318868672 -25598.253318868767 0 -25598.253318868730-25598.253318868730-25598.253318868730-25598.253318868763-25598.253318868763-25598.253318868767-25598.253318868767-25598.253318868759-25598.253318868708-25598.253318868821 -25598.253318868759-25598.253318868890-25598.253318868843-25598.253318868759-25598.253318868890-25598.253318868843-25598.253318868912-25598.253318868839-25598.253318868832-25598.253318868748-25598.253318868890-25598.253318868759-25598.253318868890-25598.253318868778-25598.253318868807-25598.253318868694-25598.253318868854-25598.253318868788-25598.253318868716-25598.253318868716-25598.253318868716ATOM/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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/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 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/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 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/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 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/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 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/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 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 1.7e-15 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897-526.292493965898-526.292493965897-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965897-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898ATOM/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 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 2.9e-13 2.4e+00 -24.243036046113001 -24.243036046114 0 -24.243036046115-24.243036046115-24.243036046115-24.243036046109-24.243036046109-24.243036046114-24.243036046114-24.243036046114-24.243036046114-24.243036046119 -24.243036046110-24.243036046115-24.243036046116-24.243036046110-24.243036046115-24.243036046116-24.243036046117-24.243036046113-24.243036046113-24.243036046118-24.243036046116-24.243036046110-24.243036046115-24.243036046114-24.243036046110-24.243036046113-24.243036046113-24.243036046107-24.243036046112-24.243036046112-24.243036046112ATOM/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 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/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 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/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 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 3.7e-10 1.1e+06 3762956.0625764877 3762956.0621054149 0 3762956.06192894193762956.06192894193762956.06192894193762956.06347395343762956.06347395343762956.06232502593762956.06232502593762956.06140394703762956.06232502593762956.0624635285 3762956.06276366163762956.06139281903762956.06243753853762956.06276366163762956.06139281903762956.06243753853762956.06077470303762956.06236808703762956.06173877093762956.06168122083762956.06334928243762956.06276366163762956.06139281903762956.06267983003762956.06139508593762956.06070360363762956.06210541493762956.06294568073762956.06202137703762956.06130595463762956.0620213770ATOM/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 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/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 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/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 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/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 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -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 1.5e-07 6.9e+00 0.0493498879 0.049349889100000002 0 0.04934988980.04934988980.04934988980.04934988740.04934988740.04934988670.04934988670.04934988670.04934988670.04934988790.04934988850.04934989240.04934988910.04934989160.04934989240.04934988910.04934989160.04934989020.04934988870.04934988630.04934988950.04934989350.04934989240.04934988910.04934989030.04934989630.04934989020.04934988770.04934989050.04934988790.04934988790.0493498879ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 2.7e-14 3.8e+01 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890ATOM/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 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/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 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/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 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/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 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/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 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 1.4e-04 3.5e+01 21.5230740778 21.5239029295 0 21.525208059921.525208059921.525208059921.524459389721.524459389721.521430200721.521430200721.521430200721.521430200721.522111489421.522501217821.524789988321.526009594221.525291688721.524789988321.526009594221.525291688721.523562346321.520851880721.522942292821.522921222021.524918166221.524789988321.526009594221.523902929521.521947854821.521529661521.524157054621.525693765921.522719430221.522719430221.5227194302ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 2.0e-05 2.5e+00 1226.0146900935 1226.0004582791 0 1225.99459881801225.99459881801225.99459881801225.98644758491225.98644758491225.98696801521225.98696801521225.98696801521225.98696801521226.01081044841226.01944390831226.00746745751225.99081436341226.00479921851226.00746745751225.99081436341226.00479921851226.01474186671226.00652928671226.01734471191226.01738670181225.99830104781226.00746745751225.99081436341225.98937687341226.00528421581226.01517128291226.02460858541226.00237198531226.00045827911226.00045827911226.0004582791ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 3.3e-07 1.2e+00 2.5421529413 2.5421529445000002 0 2.54215294452.54215294452.54215294452.54215300392.54215300392.54215252662.54215287012.54215252662.54215287012.54215257912.54215296322.54215279702.54215304072.54215249472.54215279702.54215304072.54215249472.54215350092.54215270482.54215211122.54215296722.54215258102.54215279702.54215304072.54215277122.54215275772.54215286932.54215315052.54215296332.54215304152.54215304152.5421530415ATOM/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 0.00068170040.00068170040.00068170040.00068170030.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170030.00068170040.00068170040.00068170030.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170050.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.0006817004ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 1.2e-07 8.3e+00 2055.4453718494 2055.4452427152 0 2055.44529236712055.44529236712055.44529236712055.44517384472055.44517384472055.44534232512055.44527534332055.44527534332055.44534232512055.44520800992055.44532533922055.44524271522055.44517348352055.44531853552055.44524271522055.44517348352055.44531853552055.44522572972055.44520461482055.44523356682055.44520856712055.44518048182055.44524271522055.44517348352055.44521598712055.44523589722055.44526252402055.44543027662055.44548907982055.44516975062055.44515937452055.4451697506ATOM/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 0.093857165310000004 0 0.9385716533E-010.9385716533E-010.9385716533E-010.9385716532E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716528E-010.9385716533E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716530E-010.9385716531E-010.9385716528E-010.9385716533E-010.9385716528E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716532E-010.9385716533E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-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 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/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 -2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/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 -2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 1.7e-15 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 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/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 -5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820 -5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359821DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 1.8e-15 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 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 1.8e-15 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 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/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 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335DFTB/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 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/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 -0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969309-0.71042952969307-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308DFTB/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 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008778-131.08636939008778 -131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008767-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008761-131.08636939008781-131.08636939008778DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 4.3e-16 4.0e+01 -131.07999691054360 -131.07999691054357 0 -131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054354 -131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054351-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054360-131.07999691054354-131.07999691054360-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054354-131.07999691054351-131.07999691054357DFTB/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 -131.07520911566399 0 -131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566397-131.07520911566399-131.07520911566397-131.07520911566399-131.07520911566402 -131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566399-131.07520911566399-131.07520911566397-131.07520911566399-131.07520911566405-131.07520911566397-131.07520911566402-131.07520911566399-131.07520911566397-131.07520911566402-131.07520911566399DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 8.7e-16 5.0e+00 -131.07520911521166 -131.07520911521175 0 -131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521175-131.07520911521178-131.07520911521175-131.07520911521172-131.07520911521169 -131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521172-131.07520911521172-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521169-131.07520911521172-131.07520911521172-131.07520911521175-131.07520911521172-131.07520911521163-131.07520911521178-131.07520911521181-131.07520911521178-131.07520911521169-131.07520911521172DFTB/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 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008781-131.08636939008778 -131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008767-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008767-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008761-131.08636939008781-131.08636939008778DFTB/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 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791 -4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572790-4.86560729572790DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 2.0e-15 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 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/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 -10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952947293 0.23499952947293001 0 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293DFTB/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 -3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338064-3.91584441338065-3.91584441338065DFTB/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 -13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448730-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731DFTB/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 -13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554DFTB/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 -5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706DFTB/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 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 8.6e-15 3.0e+00 -5.75087369849484 -5.7508736984948801 0 -5.75087369849484-5.75087369849484-5.75087369849484-5.75087369849487-5.75087369849487-5.75087369849488-5.75087369849483-5.75087369849488-5.75087369849483-5.75087369849491-5.75087369849487-5.75087369849486-5.75087369849489-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849492-5.75087369849491-5.75087369849490-5.75087369849490-5.75087369849492-5.75087369849490-5.75087369849489-5.75087369849489-5.75087369849490-5.75087369849485-5.75087369849485-5.75087369849486-5.75087369849486-5.75087369849488-5.75087369849488DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 1.0e-14 5.7e+00 -5.75463063389089 -5.7546306338909696 0 -5.75463063389097-5.75463063389097-5.75463063389097-5.75463063389095-5.75463063389095-5.75463063389095-5.75463063389094-5.75463063389095-5.75463063389094-5.75463063389094-5.75463063389096-5.75463063389102-5.75463063389103-5.75463063389095-5.75463063389102-5.75463063389100-5.75463063389098-5.75463063389101-5.75463063389103-5.75463063389095-5.75463063389095-5.75463063389098-5.75463063389103-5.75463063389103-5.75463063389099-5.75463063389096-5.75463063389098-5.75463063389095-5.75463063389094-5.75463063389099-5.75463063389097-5.75463063389096DFTB/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 -5.75817760657273-5.75817760657274-5.75817760657273-5.75817760657272-5.75817760657272-5.75817760657270-5.75817760657270-5.75817760657270-5.75817760657270-5.75817760657272-5.75817760657272-5.75817760657269-5.75817760657270-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657273-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657271-5.75817760657272-5.75817760657270-5.75817760657274-5.75817760657273-5.75817760657270-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657272-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 3.6e-15 1.0e+00 -5.60300975790435 -5.6030097579043501 0 -5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790437-5.60300975790433-5.60300975790437-5.60300975790433-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435DFTB/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 -5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779DFTB/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 -5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252280-5.71482283252282-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252280-5.71482283252280-5.71482283252280DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 3.6e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607776-5.72519022607779-5.72519022607776-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607779-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/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 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.7508739175153698 0 -5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/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 -5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 6.5e-16 1.0e+05 -130.55701170331295 -130.55701160176179 0 -130.55701160176181-130.55701160176181-130.55701160176181-130.55701160176170-130.55701160176176-130.55701160176173-130.55701160176187-130.55701160176179-130.55701160176184-130.55701160176181-130.55701160176181-130.55701160176181-130.55701160176179-130.55701160176181-130.55701160176179-130.55701160176170-130.55701160176173-130.55701160176181-130.55701160176173-130.55701160176176-130.55701160176173-130.55701160176170-130.55701160176176-130.55701160176179-130.55701160176181-130.55701160176179-130.55701160176187-130.55701160176187-130.55701160176179-130.55701160176176-130.55701160176179-130.55701160176181DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 3.7e-15 3.0e+05 -130.54671503307517 -130.54671489579792 0 -130.54671489579783-130.54671489579826-130.54671489579789-130.54671489579786-130.54671489579786-130.54671489579826-130.54671489579786-130.54671489579823-130.54671489579789-130.54671489579789-130.54671489579800-130.54671489579792-130.54671489579783-130.54671489579786-130.54671489579829-130.54671489579832-130.54671489579817-130.54671489579826-130.54671489579832-130.54671489579820-130.54671489579817-130.54671489579829-130.54671489579820-130.54671489579783-130.54671489579789-130.54671489579840-130.54671489579792-130.54671489579783-130.54671489579783-130.54671489579817-130.54671489579789-130.54671489579786DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 1.5e-15 1.0e+06 -130.53135429262704 -130.53135445145833 0 -130.53135445145824-130.53135445145824-130.53135445145833-130.53135445145836-130.53135445145827-130.53135445145821-130.53135445145830-130.53135445145830-130.53135445145836-130.53135445145850-130.53135445145850-130.53135445145838-130.53135445145833-130.53135445145830-130.53135445145833-130.53135445145838-130.53135445145844-130.53135445145844-130.53135445145836-130.53135445145836-130.53135445145836-130.53135445145824-130.53135445145813-130.53135445145833-130.53135445145836-130.53135445145821-130.53135445145838-130.53135445145824-130.53135445145830-130.53135445145836-130.53135445145838-130.53135445145830DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 2.2e-15 1.0e+05 -130.55701256002578 -130.55701245850966 0 -130.55701245850963-130.55701245850980-130.55701245850969-130.55701245850963-130.55701245850952-130.55701245850994-130.55701245850960-130.55701245850989-130.55701245850963-130.55701245850960-130.55701245850966-130.55701245850963-130.55701245850958-130.55701245850963-130.55701245850977-130.55701245850983-130.55701245850980-130.55701245850983-130.55701245850977-130.55701245850980-130.55701245850983-130.55701245850980-130.55701245850992-130.55701245850958-130.55701245850960-130.55701245850986-130.55701245850963-130.55701245850958-130.55701245850960-130.55701245850992-130.55701245850963-130.55701245850966DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 6.5e-16 1.0e+05 -130.55701170331295 -130.55701160176179 0 -130.55701160176181-130.55701160176181-130.55701160176181-130.55701160176170-130.55701160176176-130.55701160176173-130.55701160176179-130.55701160176179-130.55701160176184-130.55701160176187-130.55701160176181-130.55701160176181-130.55701160176179-130.55701160176181-130.55701160176179-130.55701160176170-130.55701160176173-130.55701160176181-130.55701160176173-130.55701160176176-130.55701160176173-130.55701160176170-130.55701160176176-130.55701160176179-130.55701160176181-130.55701160176179-130.55701160176187-130.55701160176187-130.55701160176179-130.55701160176176-130.55701160176179-130.55701160176181DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.6e-15 4.0e+05 -131.25337238175840 -131.25337252595801 0 -131.25337252595818-131.25337252595784-131.25337252595818-131.25337252595807-131.25337252595784-131.25337252595787-131.25337252595816-131.25337252595779-131.25337252595807-131.25337252595804-131.25337252595810-131.25337252595799-131.25337252595807-131.25337252595790-131.25337252595784-131.25337252595793-131.25337252595767-131.25337252595830-131.25337252595804-131.25337252595790-131.25337252595790-131.25337252595801-131.25337252595816-131.25337252595807-131.25337252595804-131.25337252595776-131.25337252595810-131.25337252595801-131.25337252595810-131.25337252595816-131.25337252595793-131.25337252595784DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 1.1e-15 1.0e+06 -131.26536731088510 -131.26536755535372 0 -131.26536755535378-131.26536755535363-131.26536755535381-131.26536755535372-131.26536755535372-131.26536755535369-131.26536755535378-131.26536755535369-131.26536755535381-131.26536755535361-131.26536755535358-131.26536755535383-131.26536755535372-131.26536755535372-131.26536755535372-131.26536755535375-131.26536755535378-131.26536755535372-131.26536755535369-131.26536755535366-131.26536755535366-131.26536755535378-131.26536755535372-131.26536755535372-131.26536755535378-131.26536755535363-131.26536755535361-131.26536755535378-131.26536755535375-131.26536755535369-131.26536755535378-131.26536755535372DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 6.5e-16 4.0e+05 -130.77763673429416 -130.77763634859861 0 -130.77763634859863-130.77763634859863-130.77763634859863-130.77763634859852-130.77763634859852-130.77763634859861-130.77763634859861-130.77763634859863-130.77763634859861-130.77763634859855-130.77763634859861-130.77763634859858-130.77763634859866-130.77763634859861-130.77763634859855-130.77763634859858-130.77763634859852-130.77763634859863-130.77763634859863-130.77763634859858-130.77763634859861-130.77763634859855-130.77763634859861-130.77763634859866-130.77763634859858-130.77763634859861-130.77763634859869-130.77763634859858-130.77763634859858-130.77763634859855-130.77763634859852-130.77763634859855DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 8.6e-16 8.0e+05 -131.68099551186123 -131.68099551186125 0 -131.68099551186125-131.68099551186125-131.68099551186128-131.68099551186125-131.68099551186125-131.68099551186123-131.68099551186128-131.68099551186120-131.68099551186125-131.68099551186125-131.68099551186125-131.68099551186131-131.68099551186128-131.68099551186123-131.68099551186128-131.68099551186120-131.68099551186120-131.68099551186120-131.68099551186120-131.68099551186123-131.68099551186131-131.68099551186114-131.68099551186123-131.68099551186128-131.68099551186131-131.68099551186123-131.68099551186125-131.68099551186134-131.68099551186123-131.68099551186137-131.68099551186123-131.68099551186123DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 1.1e-15 8.0e+05 -131.33465952358338 -131.33465894321779 0 -131.33465894321770-131.33465894321787-131.33465894321776-131.33465894321776-131.33465894321773-131.33465894321793-131.33465894321776-131.33465894321785-131.33465894321779-131.33465894321785-131.33465894321787-131.33465894321773-131.33465894321770-131.33465894321770-131.33465894321790-131.33465894321787-131.33465894321793-131.33465894321779-131.33465894321787-131.33465894321790-131.33465894321790-131.33465894321793-131.33465894321785-131.33465894321770-131.33465894321773-131.33465894321782-131.33465894321785-131.33465894321773-131.33465894321773-131.33465894321793-131.33465894321779-131.33465894321770DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 1.5e-15 4.0e+05 -130.41378146312945 -130.41378131485661 0 -130.41378131485658-130.41378131485669-130.41378131485658-130.41378131485652-130.41378131485652-130.41378131485678-130.41378131485655-130.41378131485678-130.41378131485655-130.41378131485661-130.41378131485666-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485672-130.41378131485672-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485669-130.41378131485675-130.41378131485672-130.41378131485655-130.41378131485649-130.41378131485681-130.41378131485672-130.41378131485649-130.41378131485655-130.41378131485681-130.41378131485649-130.41378131485649DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 1.3e-15 3.0e+05 -130.55609410509899 -130.55609410509896 0 -130.55609410509882-130.55609410509896-130.55609410509891-130.55609410509888-130.55609410509882-130.55609410509911-130.55609410509882-130.55609410509902-130.55609410509896-130.55609410509902-130.55609410509896-130.55609410509888-130.55609410509879-130.55609410509885-130.55609410509899-130.55609410509913-130.55609410509902-130.55609410509896-130.55609410509913-130.55609410509908-130.55609410509896-130.55609410509905-130.55609410509902-130.55609410509879-130.55609410509891-130.55609410509899-130.55609410509891-130.55609410509885-130.55609410509885-130.55609410509902-130.55609410509882-130.55609410509882DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 1.5e-15 4.0e+05 -130.41378146312945 -130.41378131485661 0 -130.41378131485658-130.41378131485669-130.41378131485658-130.41378131485652-130.41378131485652-130.41378131485678-130.41378131485658-130.41378131485678-130.41378131485655-130.41378131485661-130.41378131485666-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485672-130.41378131485672-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485669-130.41378131485675-130.41378131485672-130.41378131485655-130.41378131485649-130.41378131485681-130.41378131485672-130.41378131485649-130.41378131485655-130.41378131485681-130.41378131485649-130.41378131485649DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 1.5e-15 4.0e+05 -130.75835628011220 -130.75835613183935 0 -130.75835613183932-130.75835613183943-130.75835613183932-130.75835613183926-130.75835613183926-130.75835613183952-130.75835613183921-130.75835613183952-130.75835613183926-130.75835613183935-130.75835613183941-130.75835613183929-130.75835613183929-130.75835613183929-130.75835613183946-130.75835613183946-130.75835613183949-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183943-130.75835613183949-130.75835613183946-130.75835613183929-130.75835613183924-130.75835613183955-130.75835613183946-130.75835613183924-130.75835613183929-130.75835613183955-130.75835613183924-130.75835613183924DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 1.1e-15 3.0e+05 -130.76542980403056 -130.76542984866683 0 -130.76542984866683-130.76542984866671-130.76542984866686-130.76542984866683-130.76542984866677-130.76542984866691-130.76542984866683-130.76542984866680-130.76542984866683-130.76542984866668-130.76542984866668-130.76542984866686-130.76542984866688-130.76542984866677-130.76542984866688-130.76542984866677-130.76542984866686-130.76542984866674-130.76542984866686-130.76542984866683-130.76542984866680-130.76542984866680-130.76542984866683-130.76542984866688-130.76542984866683-130.76542984866686-130.76542984866668-130.76542984866680-130.76542984866686-130.76542984866680-130.76542984866683-130.76542984866680DFTB/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 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999131-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999131-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587385-12.22963138587384-12.22963138587385-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384DFTB/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 -130.43511524968508-130.43511524968491-130.43511524968500-130.43511524968514-130.43511524968497-130.43511524968486-130.43511524968505-130.43511524968491-130.43511524968503-130.43511524968503-130.43511524968503-130.43511524968500-130.43511524968505-130.43511524968503-130.43511524968488-130.43511524968486-130.43511524968486-130.43511524968497-130.43511524968491-130.43511524968497-130.43511524968491-130.43511524968483-130.43511524968505-130.43511524968505-130.43511524968503-130.43511524968483-130.43511524968517-130.43511524968500-130.43511524968505-130.43511524968480-130.43511524968503-130.43511524968503DFTB/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 -4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937-4.06552855730938-4.06552855730938DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 8.6e-15 4.0e+00 -5.75878702495205 -5.7587870249520998 0 -5.75878702495206-5.75878702495206-5.75878702495206-5.75878702495210-5.75878702495210-5.75878702495210-5.75878702495205-5.75878702495210-5.75878702495205-5.75878702495213-5.75878702495210-5.75878702495207-5.75878702495211-5.75878702495211-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495211-5.75878702495213-5.75878702495211-5.75878702495211-5.75878702495212-5.75878702495213-5.75878702495211-5.75878702495211-5.75878702495211-5.75878702495208-5.75878702495208-5.75878702495206-5.75878702495208-5.75878702495210-5.75878702495210DFTB/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+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+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+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+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+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+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+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+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+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+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+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+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+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-02 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-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-01 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-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-01 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-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-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-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-01 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-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-02 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-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-02 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-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-02 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-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-02 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-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-02 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-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-02 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-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+00 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+000.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 1.0e-11 3.0e+00 0.400621469680E+03 400.62146967899997 0 0.400621469680E+030.400621469680E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469679E+03 0.400621469680E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469682E+030.400621469679E+030.400621469680E+030.400621469680E+030.400621469680E+030.400621469676E+030.400621469676E+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 1.3e-11 2.4e+00 0.393987889378E+03 393.98788937799998 0 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889378E+03 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889380E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889374E+030.393987889374E+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-01 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-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+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+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+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+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+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+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+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+00 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+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+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+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+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 5.2e-10 1.9e+00 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181240E-02 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181385E-020.300193181224E-020.300193181224E-020.300193181224E-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 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/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 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/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+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+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+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+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+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-02 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-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-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-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 7.5799614459699997e-05 0 0.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-04 0.757996144597E-040.757996144597E-040.757996144597E-040.757996144599E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144599E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144597E-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-02 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-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 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 4.9e-13 6.1e+01 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951090.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117Fist/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 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/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 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/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+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 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/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+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 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782993 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 9.6e-15 2.0e+00 -1.2447346538555231 -1.244734653855524 0 -1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855534-1.244734653855517-1.244734653855534-1.244734653855517-1.244734653855525 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855524-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519Fist/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 3.4e-14 5.9e+00 -1.2459294877174329 -1.2459294877174469 0 -1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717476-1.245929487717476 -1.245929487717433-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717433-1.245929487717476-1.245929487717433-1.245929487717433-1.245929487717405-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717461-1.245929487717461Fist/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 -0.425959838400947-0.425959838400947-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400946 -0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946Fist/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 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.0e-15 3.0e+00 -1.023163702783028 -1.0231637027830289 0 -1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783032-1.023163702783026-1.023163702783032-1.023163702783026-1.023163702783029 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783029-1.023163702783028-1.023163702783028-1.023163702783033-1.023163702783028-1.023163702783028Fist/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 -1.084720514104731-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514104731-1.084720514105072-1.084720514105129-1.084720514105072-1.084720514105129-1.084720514105186 -1.084720514104731-1.084720514105015-1.084720514105015-1.084720514104788-1.084720514105129-1.084720514105129-1.084720514105129-1.084720514105129-1.084720514105300-1.084720514105243-1.084720514105129-1.084720514104788-1.084720514105015-1.084720514104731-1.084720514104788-1.084720514104617-1.084720514105015-1.084720514105015-1.084720514105072-1.084720514105015-1.084720514105015Fist/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 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 4.0e-14 2.0e+00 -0.44554830102055099 -0.44554830102055099 0 -0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020568-0.445548301020534-0.445548301020568-0.445548301020551 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020551-0.445548301020569-0.445548301020569-0.445548301020535-0.445548301020569-0.445548301020569Fist/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 -0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337Fist/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 -15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896630-15.287642442896619-15.287642442896630-15.287642442896642 -15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896642-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 5.4e-16 1.0e+00 6.596674009793624 6.5966740097936256 0 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936246.5966740097936226.5966740097936246.5966740097936226.596674009793627 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.5966740097936266.5966740097936276.5966740097936266.596674009793626Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 1.1e-15 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006872.7330602499006872.7330602499006872.7330602499006872.733060249900690 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006882.7330602499006882.733060249900688Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 6.0e-15 1.0e+00 -15.287641646632421 -15.287641646632434 0 -15.287641646632403-15.287641646632466-15.287641646632419-15.287641646632403-15.287641646632425-15.287641646632435-15.287641646632403-15.287641646632432-15.287641646632421-15.287641646632341 -15.287641646632403-15.287641646632403-15.287641646632428-15.287641646632435-15.287641646632435-15.287641646632457-15.287641646632450-15.287641646632473-15.287641646632464-15.287641646632460-15.287641646632435-15.287641646632435-15.287641646632403-15.287641646632403-15.287641646632435-15.287641646632391-15.287641646632434-15.287641646632434-15.287641646632435-15.287641646632403-15.287641646632435Fist/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 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/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 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/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 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/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 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/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 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/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 0.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.113890035603410 0.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.113890035603410Fist/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+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+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+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 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/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 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003620.00000003620.00000003620.0000000363 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003630.00000003630.00000003630.00000003630.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 1.9e-03 2.1e+00 5.1399999999999997e-08 5.1399999999999997e-08 0 0.00000005140.00000005140.00000005140.00000005140.00000005140.00000005150.00000005150.00000005150.00000005150.0000000514 0.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.0000000514Fist/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 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 2.2e-14 4.1e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467550.0451125398467550.0451125398467550.0451125398467550.045112539846754 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754Fist/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 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184880.0451128738184870.0451128738184880.0451128738184870.045112873818484 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184840.0451128738184860.0451128738184860.0451128738184870.0451128738184860.045112873818486Fist/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 -2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106187 -2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929106016-2.068221929105619-2.068221929106187-2.068221929106187-2.068221929106130-2.068221929106073-2.068221929106073Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 3.1e-03 2.0e+00 0.0000000326 3.2600000000000001e-08 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003250.00000003250.00000003250.00000003250.0000000326 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/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 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445Fist/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 -0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869725 -0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869725-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722Fist/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 -0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345726-0.387546869345741-0.387546869345762-0.387546869345741-0.387546869345762-0.387546869345762 -0.387546869345726-0.387546869345762-0.387546869345762-0.387546869345734-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345769-0.387546869345748-0.387546869345734-0.387546869345762-0.387546869345726-0.387546869345734-0.387546869345684-0.387546869345762-0.387546869345762-0.387546869345719-0.387546869345741-0.387546869345741Fist/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 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 1.0e-15 1.0e+00 -0.964925621204285 -0.96492562120428504 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204285 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285Fist/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 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217139 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 4.4e-13 2.3e+00 -1.0264752856214729 -1.026475285621586 0 -1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621700-1.026475285621757-1.026475285621700-1.026475285621757-1.026475285621700 -1.026475285621473-1.026475285621586-1.026475285621586-1.026475285621473-1.026475285621586-1.026475285621586-1.026475285621586-1.026475285621643-1.026475285621700-1.026475285621757-1.026475285621643-1.026475285621473-1.026475285621586-1.026475285621473-1.026475285621473-1.026475285621132-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621586-1.026475285621586Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 1.7e-03 4.1e+00 5.7900000000000002e-08 5.7900000000000002e-08 0 0.00000005790.00000005790.00000005790.00000005790.00000005790.00000005800.00000005800.00000005800.00000005800.0000000579 0.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.0000000579Fist/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-02 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-020.375664704477E-020.375664704477E-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 2.7e-12 1.9e+00 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-02 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-020.375555760820E-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-02 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-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-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-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-03-0.396497432807E-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_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-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-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-03-0.396436685102E-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-03-0.396436748360E-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-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-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-03-0.396497432806E-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-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-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-03-0.396436685102E-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-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_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 3.5e-12 2.0e+00 -0.287254064957E+00 -0.28725406495700001 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+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+00-0.287254064956E+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 3.5e-12 5.7e+00 -0.286918916536E+00 -0.28691891653599999 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+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+00-0.286918916537E+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 7.0e-12 7.1e+00 -0.283975150003 -0.283975150003 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+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+00-0.283975150002E+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-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-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-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+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+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+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
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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+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+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
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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+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+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+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+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+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-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-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-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-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-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-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-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+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+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+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+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+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 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 2.7e-07 7.3e+02 -0.1961397953 -0.1961397996 0 -0.1961397856-0.1961398086-0.1961398160-0.1961397898-0.1961397730-0.1961397687-0.1961397791-0.1961397903-0.1961398007-0.1961398053-0.1961398023-0.1961397827-0.1961398119-0.1961397916-0.1961397973-0.1961397945-0.1961398056-0.1961398206-0.1961397996-0.1961398436-0.1961398174-0.1961397915-0.1961398140-0.1961398119-0.1961397948-0.1961397997-0.1961397926-0.1961397912-0.1961397962-0.1961397458-0.1961398015-0.1961398087Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.5e-05 5.5e+00 -0.19517552769999999 -0.19517272769999999 0 -0.1951755534-0.1951755629-0.1951725625-0.1951755500-0.1951724323-0.1951755694-0.1951727277-0.1951728000-0.1951725112-0.1951724927-0.1951730230-0.1951755595-0.1951726343-0.1951755515-0.1951723791-0.1951723743-0.1951726922-0.1951728850-0.1951730132-0.1951727732-0.1951727820-0.1951755485-0.1951725289-0.1951726343-0.1951723732-0.1951724226-0.1951723595-0.1951755568-0.1951755580-0.1951755666-0.1951724427-0.1951727208Fist/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 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/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-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+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-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 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 4.1e-10 2.0e+00 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660422E-020.444220660599E-020.444220660599E-020.444220660599E-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+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+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 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/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 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/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 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/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+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+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+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+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+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+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+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 4.0e-09 1.0e+00 -1.68009364663 -1.6800936466 3 -0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009365195E+01-0.168009365195E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364973E+01-0.168009365195E+01-0.168009365195E+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 4.4e-09 1.8e+00 -1.68087079556 -1.6808707952399999 0 -0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087080078E+01-0.168087080078E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079968E+01-0.168087080078E+01-0.168087080078E+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 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/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 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/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 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/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-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-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-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-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204146E-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-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-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-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-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-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 -0.000145189973904 0 -0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-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-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-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-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+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130898E+01-0.643671130873E+01-0.643671130873E+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 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/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 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/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 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/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 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/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 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/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 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/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+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 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/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 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/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 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929874 1.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 1.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771052 1.3134534127710511.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771052Fist/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 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/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 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929874 1.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929874 1.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/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 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/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+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+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 5.9e-12 3.4e+00 -0.170320310331E+00 -0.17032031033200001 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 -0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310332E+00-0.170320310333E+00-0.170320310331E+00-0.170320310331E+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+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+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-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 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/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 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/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 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/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 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/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+00 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+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 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/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 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 8.3e-16 1.0e+00 17.200199874623529 17.200199874623522 0 17.20019987462352917.20019987462350717.20019987462352917.20019987462352917.20019987462352917.20019987462351517.20019987462352917.20019987462351117.20019987462352917.200199874623522 17.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351517.20019987462351117.20019987462350717.20019987462351117.20019987462351117.20019987462351117.20019987462351517.20019987462351117.20019987462352917.20019987462352917.20019987462351117.20019987462351817.20019987462352917.20019987462352917.20019987462351517.20019987462352917.200199874623529Fist/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-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-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-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-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-02 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-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-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-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-02 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-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-02-0.752844452909E-02-0.752844452904E-02-0.752844452926E-02-0.752844452886E-02-0.752844452896E-02-0.752844452901E-02-0.752844452896E-02-0.752844452892E-02-0.752844452887E-02 -0.752844452888E-02-0.752844452893E-02-0.752844452891E-02-0.752844452891E-02-0.752844452873E-02-0.752844452862E-02-0.752844452918E-02-0.752844452907E-02-0.752844452866E-02-0.752844452867E-02-0.752844452883E-02-0.752844452904E-02-0.752844452893E-02-0.752844452880E-02-0.752844452903E-02-0.752844452889E-02-0.752844452904E-02-0.752844452887E-02-0.752844452848E-02-0.752844452856E-02-0.752844452862E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.0e-10 2.7e+00 -0.0087614863493099999 -0.0087614863494599998 0 -0.876148634838E-02-0.876148634834E-02-0.876148634928E-02-0.876148634801E-02-0.876148634863E-02-0.876148634940E-02-0.876148634946E-02-0.876148635081E-02-0.876148635043E-02-0.876148635026E-02 -0.876148634878E-02-0.876148635063E-02-0.876148635031E-02-0.876148634838E-02-0.876148634854E-02-0.876148635029E-02-0.876148635115E-02-0.876148634995E-02-0.876148635208E-02-0.876148634870E-02-0.876148634883E-02-0.876148634765E-02-0.876148635063E-02-0.876148634899E-02-0.876148634857E-02-0.876148635026E-02-0.876148635099E-02-0.876148634827E-02-0.876148635030E-02-0.876148635166E-02-0.876148635113E-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-02-0.980794744893E-02-0.980794744891E-02-0.980794744896E-02-0.980794744892E-02-0.980794744890E-02-0.980794744892E-02-0.980794744893E-02-0.980794744894E-02-0.980794744891E-02 -0.980794744892E-02-0.980794744889E-02-0.980794744889E-02-0.980794744891E-02-0.980794744889E-02-0.980794744890E-02-0.980794744890E-02-0.980794744894E-02-0.980794744893E-02-0.980794744890E-02-0.980794744893E-02-0.980794744891E-02-0.980794744889E-02-0.980794744892E-02-0.980794744889E-02-0.980794744889E-02-0.980794744890E-02-0.980794744888E-02-0.980794744891E-02-0.980794744887E-02-0.980794744892E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 2.4e-12 4.1e+00 -0.827793953456E-02 -0.0082779395345600002 0 -0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02 -0.827793953458E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953454E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953458E-02-0.827793953456E-02-0.827793953456E-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-02-0.975271933340E-02-0.975271933341E-02-0.975271933341E-02-0.975271933342E-02-0.975271933344E-02-0.975271933344E-02-0.975271933344E-02-0.975271933342E-02-0.975271933342E-02 -0.975271933341E-02-0.975271933342E-02-0.975271933341E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933344E-02-0.975271933341E-02-0.975271933340E-02-0.975271933343E-02-0.975271933342E-02-0.975271933341E-02-0.975271933342E-02-0.975271933341E-02-0.975271933342E-02-0.975271933343E-02-0.975271933342E-02-0.975271933340E-02-0.975271933344E-02-0.975271933345E-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+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+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+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+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+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+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+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+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+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+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 -0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-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-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+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+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+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+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+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+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+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 1.9e-03 2.1e+00 1.9802000000000001e-06 1.9798999999999999e-06 0 0.00000197810.00000198320.00000197840.00000197840.00000197820.00000198200.00000197840.00000198320.00000197820.0000019800 0.00000197810.00000197800.00000197820.00000198180.00000198240.00000198340.00000198320.00000198290.00000198320.00000198360.00000198240.00000198180.00000197800.00000197810.00000198210.00000197990.00000197790.00000197780.00000198300.00000197800.0000019776Fist/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 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/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 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533378 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378Fist/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+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+02 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+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+02 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+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 9.3e-10 1.1e+00 -7.7442661855899999 -7.74426618721 0 -0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618540E+01-0.774426618540E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618721E+01 -0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618698E+01-0.774426618540E+01-0.774426618540E+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 8.2e-10 1.1e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809999568E+01-0.642809999568E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809999464E+01 -0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999719E+01-0.642809999568E+01-0.642809999568E+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 4.9e-06 1.0e+03 -0.3582893449 -0.3565450054 0 -0.3565466437-0.3565466437-0.3565466437-0.3565466437-0.3565466437-0.3565432422-0.3565432422-0.3565432422-0.3565432422-0.3565450054 -0.3565466437-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565466437 -0.3565462798-0.3565462798-0.3565467611-0.3565467611-0.3565467611Fist/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+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+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 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850 -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 -0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724 -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 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854 -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+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+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+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 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063 -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 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/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+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+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 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518 -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 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/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 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/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 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/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-01 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-01 0.112600280917E-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+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+00-0.612567635316E+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+00-0.612567635316E+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+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+00-0.612567549413E+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+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+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 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043 -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+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 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524 -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 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455 -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 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168 -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+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 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080 -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 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359 -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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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-03-0.170754712777E-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+00-0.573500908078E+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+00-0.573500908078E+00-0.573500908078E+00 Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.8e-02 1.7e+00 0.00104137484729 0.0010431261392400001 0 0.104312613924E-020.104312613924E-020.104312613924E-020.104312613924E-020.104312613924E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.103330417345E-02 0.104312613924E-020.106173888277E-020.106173888277E-020.104312613924E-020.106173888277E-020.106173888277E-020.106173888277E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.104348759338E-020.106173888277E-020.104312613924E-020.104227943076E-020.104696205643E-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-02 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-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-03 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-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-03 0.232271778520E-030.232271778519E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-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-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-03 0.769155421056E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421056E-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+00-0.188181595734E+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+00-0.188181595734E+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+00-0.161228239673E+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+00-0.161228239673E+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+00 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+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-01 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-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 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-03 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-03 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 6.1e-12 1.6e+01 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133124E-03 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133119E-03 Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 3.7e-12 2.7e+01 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133125E-03 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133122E-03 Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 3.9e-10 2.0e+00 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389310857E-02 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389311110E-020.646389310837E-02 Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 3.9e-10 2.0e+00 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-02 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668346E-020.646562668072E-02 Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 3.4e-10 2.0e+00 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876295E-01 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876338E-010.124972876291E-01 Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 4.2e-10 1.9e+00 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065278E-02 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065646E-020.877162065248E-02 Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 1.8e-09 2.2e+00 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688846E-02 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688528E-020.171895688834E-02 Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 2.8e-11 1.1e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868470E-01 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868466E-010.176743868472E-01 Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 1.3e-10 2.3e+01 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972584E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972534E-02 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972531E-020.392783972490E-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-02-0.734794690516E-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-02-0.734794690516E-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-01 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-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 -25.423499443424976 0 -25.423499443424969-25.423499443424976-25.423499443424973-25.423499443424969-25.423499443424973-25.423499443424980-25.423499443424983-25.423499443424976-25.423499443424980-25.423499443424976 -25.423499443424969-25.423499443424973-25.423499443424976-25.423499443424976-25.423499443424983-25.423499443424980-25.423499443424980-25.423499443424976-25.423499443424980-25.423499443424973-25.423499443424969-25.423499443424976-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424969 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+01-0.110975214201E+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+01-0.110975214201E+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-02-0.785339124023E-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-02-0.785339124023E-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+00 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+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+00 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+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-03 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-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 0.0095586840152200002 0 0.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-02 0.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-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-01 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-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 1.8e-10 3.8e+00 0.014663352649999999 0.0146633526507 0 0.146633526500E-010.146633526504E-010.146633526500E-010.146633526507E-010.146633526507E-010.146633526514E-010.146633526518E-010.146633526514E-010.146633526518E-010.146633526517E-01 0.146633526504E-010.146633526518E-010.146633526518E-010.146633526513E-010.146633526480E-010.146633526480E-010.146633526480E-010.146633526491E-010.146633526491E-010.146633526492E-010.146633526497E-010.146633526513E-010.146633526518E-010.146633526522E-010.146633526489E-010.146633526511E-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 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 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-02 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-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-02 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-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 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288 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 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306 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 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813 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 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820 Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 2.9e-12 2.1e+00 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306924E-01 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-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 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 3.4e-06 3.0e+02 1503.8296069999999 1503.8286310000001 0 1503.8275651503.8313451503.8257781503.8263871503.8286311503.8284291503.8262311503.8319251503.830181 1503.8286931503.8237901503.8268401503.8269121503.8321471503.8248641503.8327851503.8327101503.8299191503.8285111503.8293611503.8293861503.8237901503.8313551503.8240661503.8315121503.8309651503.8259311503.8294871503.8277641503.833696Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 6.4e-09 3.1e+00 1721.1518249999999 1721.151828 0 1721.1518311721.1518231721.1518351721.1518331721.1518281721.1518291721.1518331721.1518211721.151824 1721.1518281721.1518381721.1518321721.1518321721.1518201721.1518371721.1518191721.1518201721.1518251721.1518301721.1518271721.1518261721.1518381721.1518221721.1518391721.1518211721.1518231721.1518341721.1518261721.1518301721.151817Fist/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 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/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 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/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 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/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 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/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 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/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 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/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 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/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 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/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 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/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 3370.3251460000001 1 3370.3298193370.3251463370.3298193370.3298193370.3298193370.3251463370.3298193370.3251463370.329819 3370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3298193370.3298193370.3251460.1876113370.3298193370.3298193370.3251463370.3298193370.329819Fist/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 15 7.1623151736.7185347.1623157.1623157.1623151736.7185347.1623151736.7185347.162315 7.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185347.1623157.1623151736.71853427.6855507.1623157.1623151736.7185347.1623157.162315Fist/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-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-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+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+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+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+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+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 2.7e-11 1.5e+00 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+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+000.109450724368E+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+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+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+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+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+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+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848255E+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+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 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/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 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/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-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-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+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+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+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+01 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+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+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+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+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+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+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-01 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-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+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 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/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 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 3.9e-10 2.0e+00 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-02 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668346E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 2.8e-11 1.1e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868470E-01 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868466E-010.176743868472E-010.176743868467E-010.176743868467E-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+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+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+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+00 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+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-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-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-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-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-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+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-01 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-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
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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-03 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-030.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
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Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 11111111111111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
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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+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+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+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+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+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+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
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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+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+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+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+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+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+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+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
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.436663515106090 -118.43666351510603 0 -118.436663515106034-118.436663515106147-118.436663515106034-118.436663515105977-118.436663515105977-118.436663515106147-118.436663515105977-118.436663515106204-118.436663515105920-118.436663515106147-118.436663515106147-118.436663515105977-118.436663515105977-118.436663515105977-118.436663515106147-118.436663515105977-118.436663515105977-118.436663515106204-118.436663515106090-118.436663515106204-118.436663515106090-118.436663515106090-118.436663515106204-118.436663515105977-118.436663515106034-118.436663515106090 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 1.4e-15 1.0e+00 -118.419914424522517 -118.41991442452257 0 -118.419914424522517-118.419914424522574-118.419914424522517-118.419914424522631-118.419914424522574-118.419914424522688-118.419914424522574-118.419914424522574-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522517-118.419914424522688-118.419914424522574-118.419914424522631-118.419914424522688-118.419914424522688-118.419914424522688-118.419914424522574-118.419914424522574-118.419914424522744-118.419914424522574-118.419914424522517-118.419914424522688 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 1.8e-15 1.0e+00 -77.447361627232752 -77.447361627232738 0 -77.447361627232752-77.447361627232667-77.447361627232766-77.447361627232766-77.447361627232738-77.447361627232738-77.447361627232780-77.447361627232681-77.447361627232766-77.447361627232851-77.447361627232851-77.447361627232752-77.447361627232766-77.447361627232752-77.447361627232681-77.447361627232681-77.447361627232638-77.447361627232596-77.447361627232624-77.447361627232667-77.447361627232695-77.447361627232709-77.447361627232709-77.447361627232766-77.447361627232738-77.447361627232681 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 3.3e-15 1.0e+00 -77.423550550309457 -77.423550550309699 0 -77.423550550309471-77.423550550309713-77.423550550309471-77.423550550309457-77.423550550309457-77.423550550309756-77.423550550309443-77.423550550309727-77.423550550309457-77.423550550309514-77.423550550309514-77.423550550309457-77.423550550309471-77.423550550309457-77.423550550309713-77.423550550309713-77.423550550309741-77.423550550309713-77.423550550309727-77.423550550309713-77.423550550309727-77.423550550309756-77.423550550309741-77.423550550309471-77.423550550309471-77.423550550309699 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 -118.49667641872227 0 -118.496676418722132-118.496676418722274-118.496676418722188-118.496676418722188-118.496676418722302-118.496676418722330-118.496676418722075-118.496676418722274-118.496676418722132-118.496676418722302-118.496676418722274-118.496676418722132-118.496676418722075-118.496676418722188-118.496676418722444-118.496676418722330-118.496676418722330-118.496676418722444-118.496676418722387-118.496676418722330-118.496676418722330-118.496676418722501-118.496676418722501-118.496676418722075-118.496676418722075-118.496676418722558 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 3.8e-15 1.0e+00 -118.46820095021982 -118.46820095021963 0 -118.468200950220023-118.468200950219625-118.468200950219966-118.468200950220080-118.468200950220023-118.468200950219483-118.468200950219966-118.468200950219426-118.468200950220023-118.468200950219824-118.468200950219824-118.468200950220080-118.468200950220023-118.468200950219966-118.468200950219398-118.468200950219455-118.468200950219511-118.468200950219568-118.468200950219568-118.468200950219568-118.468200950219455-118.468200950219455-118.468200950219398-118.468200950220023-118.468200950219966-118.468200950219455 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 1.1e-15 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455303-77.451043466455289-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455289-77.451043466455260-77.451043466455303-77.451043466455360-77.451043466455346-77.451043466455303-77.451043466455303-77.451043466455332-77.451043466455232-77.451043466455218-77.451043466455275-77.451043466455275-77.451043466455289-77.451043466455317-77.451043466455260-77.451043466455232-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455232 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 -77.422933585101362 0 -77.422933585101319-77.422933585101376-77.422933585101319-77.422933585101319-77.422933585101319-77.422933585101376-77.422933585101291-77.422933585101390-77.422933585101333-77.422933585101376-77.422933585101390-77.422933585101333-77.422933585101319-77.422933585101319-77.422933585101362-77.422933585101390-77.422933585101404-77.422933585101376-77.422933585101376-77.422933585101376-77.422933585101347-77.422933585101347-77.422933585101376-77.422933585101319-77.422933585101291-77.422933585101362 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 -118.50837955361817 0 -118.508379553618425-118.508379553618056-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618170-118.508379553618425-118.508379553618056-118.508379553618369-118.508379553618227-118.508379553618283-118.508379553618482-118.508379553618425-118.508379553618369-118.508379553618170-118.508379553618170-118.508379553618056-118.508379553618056-118.508379553618113-118.508379553618113-118.508379553617999-118.508379553618113-118.508379553618170-118.508379553618425-118.508379553618425-118.508379553618170 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 -118.50672602045995 0 -118.506726020459780-118.506726020460178-118.506726020459837-118.506726020459780-118.506726020459837-118.506726020460349-118.506726020459837-118.506726020460121-118.506726020459894-118.506726020459922-118.506726020459951-118.506726020459837-118.506726020459837-118.506726020459780-118.506726020460462-118.506726020460292-118.506726020460178-118.506726020460178-118.506726020460292-118.506726020460121-118.506726020460064-118.506726020460235-118.506726020460349-118.506726020459837-118.506726020459837-118.506726020460349 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 1.7e-15 1.0e+00 -77.451036422535751 -77.451036422535879 0 -77.451036422535751-77.451036422535879-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535879-77.451036422535765-77.451036422535807-77.451036422535807-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535907-77.451036422535893-77.451036422535950-77.451036422535950-77.451036422535907-77.451036422535935-77.451036422535907-77.451036422535893-77.451036422535751-77.451036422535751-77.451036422535907 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 9.2e-16 1.0e+00 -77.426818554410275 -77.426818554410275 0 -77.426818554410275-77.426818554410261-77.426818554410289-77.426818554410275-77.426818554410289-77.426818554410232-77.426818554410275-77.426818554410289-77.426818554410289-77.426818554410204-77.426818554410218-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410247-77.426818554410232-77.426818554410289-77.426818554410261-77.426818554410289-77.426818554410247-77.426818554410289-77.426818554410232-77.426818554410247-77.426818554410289-77.426818554410289-77.426818554410247 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 1.1e-15 1.0e+00 -77.401271299843842 -77.401271299843842 0 -77.401271299843842-77.401271299843870-77.401271299843842-77.401271299843827-77.401271299843842-77.401271299843870-77.401271299843813-77.401271299843842-77.401271299843827-77.401271299843813-77.401271299843813-77.401271299843827-77.401271299843842-77.401271299843842-77.401271299843870-77.401271299843927-77.401271299843927-77.401271299843884-77.401271299843927-77.401271299843927-77.401271299843884-77.401271299843899-77.401271299843870-77.401271299843842-77.401271299843827-77.401271299843884 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 -77.384189078997892 0 -77.384189078997920-77.384189078997863-77.384189078997920-77.384189078997935-77.384189078997920-77.384189078997878-77.384189078997935-77.384189078997878-77.384189078997920-77.384189078997892-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997920-77.384189078997892-77.384189078997878-77.384189078997892-77.384189078997835-77.384189078997892-77.384189078997892-77.384189078997892-77.384189078997878-77.384189078997892-77.384189078997949-77.384189078997920-77.384189078997892 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 -77.223324647987056 0 -77.223324647984981-77.223324647984967-77.223324647984981-77.223324647987056-77.223324647987056-77.223324647985493-77.223324647985578-77.223324647985564-77.223324647985592-77.223324647988477-77.223324647988463-77.223324647984839-77.223324647988505-77.223324647988505-77.223324647984754-77.223324647988449-77.223324647988434-77.223324647988477-77.223324647988491-77.223324647988463-77.223324647988505-77.223324647988449-77.223324647986942-77.223324647988505-77.223324647985123-77.223324647984697 Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420302-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 4.5e-14 1.6e+00 -77.461096482422946 -77.461096482420373 0 -77.461096482423017-77.461096482420359-77.461096482422946-77.461096482423017-77.461096482422946-77.461096482420359-77.461096482423017-77.461096482420373-77.461096482422960-77.461096482423827-77.461096482423827-77.461096482423017-77.461096482423017-77.461096482422974-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482420359 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 7.1e-14 2.8e+00 -118.53015882785337 -118.53015882785297 0 -118.530158827853711-118.530158827845327-118.530158827853768-118.530158827853711-118.530158827853711-118.530158827844645-118.530158827853825-118.530158827845099-118.530158827853768-118.530158827852972-118.530158827852972-118.530158827853711-118.530158827853882-118.530158827853938-118.530158827844588-118.530158827844815-118.530158827844986-118.530158827845213-118.530158827845327-118.530158827845383-118.530158827845383-118.530158827844815-118.530158827844758-118.530158827853882-118.530158827853597-118.530158827844872 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 7.9e-14 1.3e+02 -118.530158827850585 -118.53015882785166 0 -118.530158827851665-118.530158827853114-118.530158827850244-118.530158827851665-118.530158827853029-118.530158827849760-118.530158827852063-118.530158827853910-118.530158827849561-118.530158827852119-118.530158827852404-118.530158827850187-118.530158827851722-118.530158827851039-118.530158827851977-118.530158827853398-118.530158827853967-118.530158827853342-118.530158827849192-118.530158827842314-118.530158827849817-118.530158827850954-118.530158827851466-118.530158827851722-118.530158827851608-118.530158827848965 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 4.6e-15 3.0e+00 -118.530158827854791 -118.53015882785505 0 -118.530158827854677-118.530158827855360-118.530158827854621-118.530158827854791-118.530158827854819-118.530158827855416-118.530158827854962-118.530158827855047-118.530158827854706-118.530158827855587-118.530158827855530-118.530158827854677-118.530158827854990-118.530158827854734-118.530158827855473-118.530158827855473-118.530158827855303-118.530158827855246-118.530158827855161-118.530158827854933-118.530158827854848-118.530158827855047-118.530158827855189-118.530158827854990-118.530158827854933-118.530158827855388 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.461096432231159 -77.46109643223123 0 -77.461096432231159-77.461096432231287-77.461096432231159-77.461096432231159-77.461096432231159-77.461096432231244-77.461096432231159-77.461096432231301-77.461096432231159-77.461096432231315-77.461096432231315-77.461096432231173-77.461096432231159-77.461096432231159-77.461096432231230-77.461096432231244-77.461096432231315-77.461096432231315-77.461096432231287-77.461096432231273-77.461096432231329-77.461096432231230-77.461096432231230-77.461096432231159-77.461096432231173-77.461096432231230 Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 7.0e-15 1.0e+04 -77.448416774070523 -77.448416774070566 0 -77.448416774070566-77.448416774070509-77.448416774070552-77.448416774070537-77.448416774070523-77.448416774070694-77.448416774070679-77.448416774070765-77.448416774070665-77.448416774070893-77.448416774070893-77.448416774070566-77.448416774070552-77.448416774070509-77.448416774070438-77.448416774070751-77.448416774070736-77.448416774070779-77.448416774070438-77.448416774070751-77.448416774070722-77.448416774070679-77.448416774070452-77.448416774070552-77.448416774070552-77.448416774070026 Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 1.8e-14 5.4e+00 -77.448416774069074 -77.448416774068065 0 -77.448416774068065-77.448416774068605-77.448416774068050-77.448416774068065-77.448416774068804-77.448416774067127-77.448416774068278-77.448416774069486-77.448416774067084-77.448416774068477-77.448416774068619-77.448416774068065-77.448416774068065-77.448416774067283-77.448416774067397-77.448416774068889-77.448416774068548-77.448416774067951-77.448416774069003-77.448416774066857-77.448416774068960-77.448416774068050-77.448416774067383-77.448416774068065-77.448416774068065-77.448416774067738 Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 3.7e-15 1.0e+00 -77.448416774070864 -77.44841677407085 0 -77.448416774070651-77.448416774070893-77.448416774070651-77.448416774070651-77.448416774070651-77.448416774070935-77.448416774070608-77.448416774070850-77.448416774070580-77.448416774070708-77.448416774070679-77.448416774070651-77.448416774070637-77.448416774070566-77.448416774070964-77.448416774070949-77.448416774070850-77.448416774070878-77.448416774070850-77.448416774070850-77.448416774070864-77.448416774070907-77.448416774070907-77.448416774070637-77.448416774070623-77.448416774070907 Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.447361627232752 -77.447361627232738 0 -77.447361627232752-77.447361627232610-77.447361627232766-77.447361627232766-77.447361627232738-77.447361627232738-77.447361627232780-77.447361627232709-77.447361627232766-77.447361627232851-77.447361627232866-77.447361627232752-77.447361627232766-77.447361627232780-77.447361627232681-77.447361627232681-77.447361627232681-77.447361627232596-77.447361627232695-77.447361627232723-77.447361627232681-77.447361627232709-77.447361627232709-77.447361627232766-77.447361627232738-77.447361627232681 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 1.7e-15 1.0e+00 -118.468476040377197 -118.46847604037725 0 -118.468476040377254-118.468476040377340-118.468476040377254-118.468476040377197-118.468476040377141-118.468476040377340-118.468476040377141-118.468476040377226-118.468476040377197-118.468476040377197-118.468476040377254-118.468476040377141-118.468476040377311-118.468476040377197-118.468476040377226-118.468476040377283-118.468476040377283-118.468476040377283-118.468476040377169-118.468476040377283-118.468476040377169-118.468476040377055-118.468476040377340-118.468476040377311-118.468476040377197-118.468476040377340 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 1.7e-15 1.0e+00 -77.400614122543701 -77.400614122543743 0 -77.400614122543729-77.400614122543871-77.400614122543686-77.400614122543743-77.400614122543743-77.400614122543757-77.400614122543743-77.400614122543800-77.400614122543715-77.400614122543672-77.400614122543672-77.400614122543729-77.400614122543701-77.400614122543715-77.400614122543786-77.400614122543757-77.400614122543729-77.400614122543772-77.400614122543701-77.400614122543814-77.400614122543772-77.400614122543757-77.400614122543786-77.400614122543701-77.400614122543772-77.400614122543743 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455303-77.451043466455260-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455218-77.451043466455289-77.451043466455303-77.451043466455317-77.451043466455360-77.451043466455346-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455232-77.451043466455218-77.451043466455260-77.451043466455289-77.451043466455260-77.451043466455289-77.451043466455289-77.451043466455232-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455232 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.461799043114780 -118.46179904311509 0 -118.461799043114780-118.461799043115093-118.461799043114723-118.461799043114752-118.461799043114695-118.461799043115093-118.461799043114752-118.461799043115207-118.461799043114809-118.461799043114723-118.461799043114723-118.461799043114780-118.461799043114837-118.461799043114780-118.461799043115150-118.461799043115207-118.461799043115207-118.461799043115093-118.461799043115093-118.461799043115093-118.461799043115150-118.461799043115150-118.461799043115150-118.461799043114837-118.461799043114780-118.461799043115150 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.400354384089582 -77.400354384089695 0 -77.400354384089596-77.400354384089752-77.400354384089553-77.400354384089638-77.400354384089596-77.400354384089709-77.400354384089610-77.400354384089724-77.400354384089582-77.400354384089681-77.400354384089695-77.400354384089653-77.400354384089610-77.400354384089553-77.400354384089724-77.400354384089738-77.400354384089823-77.400354384089738-77.400354384089781-77.400354384089766-77.400354384089752-77.400354384089724-77.400354384089724-77.400354384089610-77.400354384089610-77.400354384089724 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549223-77.451036391549223-77.451036391549181-77.451036391549181-77.451036391549252-77.451036391549238-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549266-77.451036391549252-77.451036391549252-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.463066793266336 -118.46306679326645 0 -118.463066793266336-118.463066793266449-118.463066793266279-118.463066793266336-118.463066793266393-118.463066793266506-118.463066793266279-118.463066793266563-118.463066793266279-118.463066793266307-118.463066793266364-118.463066793266336-118.463066793266393-118.463066793266393-118.463066793266449-118.463066793266449-118.463066793266449-118.463066793266563-118.463066793266506-118.463066793266449-118.463066793266449-118.463066793266449-118.463066793266449-118.463066793266393-118.463066793266336-118.463066793266449 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 -77.402157165972909-77.402157165972952-77.402157165972923-77.402157165972881-77.402157165972895-77.402157165972966-77.402157165972937-77.402157165973009-77.402157165972937-77.402157165972881-77.402157165972909-77.402157165972923-77.402157165972909-77.402157165972881-77.402157165972994-77.402157165972952-77.402157165972937-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972980-77.402157165972966-77.402157165972994-77.402157165972909-77.402157165972895-77.402157165973009 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549223-77.451036391549252-77.451036391549181-77.451036391549195-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549266-77.451036391549252-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.8e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915493-118.463067373915152-118.463067373915550-118.463067373915521-118.463067373915521-118.463067373915095-118.463067373915578-118.463067373915152-118.463067373915578-118.463067373915521-118.463067373915578-118.463067373915493-118.463067373915521-118.463067373915578-118.463067373915095-118.463067373915095-118.463067373915152-118.463067373915266-118.463067373915266-118.463067373915266-118.463067373915152-118.463067373915038-118.463067373915095-118.463067373915521-118.463067373915493-118.463067373915095 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.402162598499288 -77.402162598499288 0 -77.402162598499288-77.402162598499146-77.402162598499302-77.402162598499316-77.402162598499316-77.402162598499260-77.402162598499331-77.402162598499203-77.402162598499316-77.402162598499189-77.402162598499217-77.402162598499316-77.402162598499345-77.402162598499345-77.402162598499274-77.402162598499288-77.402162598499245-77.402162598499217-77.402162598499288-77.402162598499231-77.402162598499245-77.402162598499302-77.402162598499274-77.402162598499345-77.402162598499316-77.402162598499274 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 -118.47120724661704 0 -118.471207246616927-118.471207246616871-118.471207246616871-118.471207246616927-118.471207246616871-118.471207246617155-118.471207246616927-118.471207246617041-118.471207246616927-118.471207246616956-118.471207246616871-118.471207246617041-118.471207246617098-118.471207246617041-118.471207246617155-118.471207246617155-118.471207246617041-118.471207246617098-118.471207246617041-118.471207246617041-118.471207246617041-118.471207246617155-118.471207246617155-118.471207246617098-118.471207246616984-118.471207246617155 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 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 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 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 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 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 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 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.8e-14 5.1e+00 -619.588154772236749 -619.58815477223493 0 -619.588154772235043-619.588154772231405-619.588154772236749-619.588154772234816-619.588154772237090-619.588154772224698-619.588154772235612-619.588154772231974-619.588154772237772-619.588154772237772-619.588154772237544-619.588154772235043-619.588154772235839-619.588154772237317-619.588154772226289-619.588154772229018-619.588154772231292-619.588154772234930-619.588154772225380-619.588154772235498-619.588154772228449-619.588154772225039-619.588154772225380-619.588154772235839-619.588154772235043-619.588154772224016 Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.426302152735047 -77.426302152735047 0 -77.426302152735047-77.426302152734991-77.426302152735047-77.426302152735033-77.426302152735047-77.426302152735076-77.426302152735047-77.426302152735005-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735076-77.426302152735076-77.426302152735076-77.426302152734991-77.426302152734976-77.426302152735005-77.426302152734976-77.426302152735005-77.426302152735062-77.426302152735076-77.426302152735047-77.426302152735047-77.426302152735076 Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.379440574247923 -77.379440574247994 0 -77.379440574247937-77.379440574248108-77.379440574247909-77.379440574247965-77.379440574247937-77.379440574248093-77.379440574247937-77.379440574248122-77.379440574247909-77.379440574247994-77.379440574247994-77.379440574247951-77.379440574247923-77.379440574247909-77.379440574248093-77.379440574248122-77.379440574248136-77.379440574248093-77.379440574248093-77.379440574248108-77.379440574248108-77.379440574248108-77.379440574248093-77.379440574247923-77.379440574247951-77.379440574248079 Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.372160495540030 -77.37216049554003 0 -77.372160495540044-77.372160495540044-77.372160495540030-77.372160495540058-77.372160495540044-77.372160495539973-77.372160495540072-77.372160495540001-77.372160495540044-77.372160495540030-77.372160495540030-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540030-77.372160495539944-77.372160495539987-77.372160495540001-77.372160495539973-77.372160495540015-77.372160495540086-77.372160495540001-77.372160495540015-77.372160495540058-77.372160495540044-77.372160495540030 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+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+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
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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+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
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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+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+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+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+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+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+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+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
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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 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/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 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/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 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
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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 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/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 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
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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 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/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 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/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 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/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 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/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 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/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 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/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 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/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 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/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 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786Fist/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 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/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 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/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 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/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 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/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 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/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 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202