CP2K REGTEST SURVEY

Total number of test-cases3084100.0%
Tests which require flags46615.1%
Numeric tests, ie. type ≠ 0267886.8%
Numeric tests with fixed reference265986.2%
Numeric tests with tolerance ≤ 10-14102133.1%
Numeric tests with tolerance ≤ 10-13146347.4%
Numeric tests with tolerance ≤ 10-12190561.8%
Numeric tests with tolerance ≤ 10-11205466.6%
Numeric tests with tolerance ≤ 10-10217270.4%
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NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
#failed: 1
#skipped: 12
Linux-x86-64-gfortran.ssmp
#failed: 3
#skipped: 73
Linux-x86-64-gfortran.psmp
#failed: 1
#skipped: 12
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 3
#skipped: 73
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 28
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 3
#skipped: 73
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 28
CRAY_XC50-gfortran_gpu.psmp
#failed: 2
#skipped: 70
CRAY_XC50-gfortran_mc.psmp
#failed: 2
#skipped: 70
epcc-x86-64-intel.sdbg
#failed: 3
#skipped: 73
epcc-x86-64-intel.sopt
#failed: 3
#skipped: 73
epcc-x86-64-intel.popt
#failed: 9
#skipped: 19
epcc-x86-64-intel.ssmp
#failed: 4
#skipped: 73
epcc-x86-64-intel.psmp
#failed: 5
#skipped: 19
iceberg.popt
#failed: 5
#skipped: 94
IBM-BGQ-MPI.popt
#failed: 11
#skipped: 111
Darwin-IntelMacintosh-gfortran.sopt
#failed: 0
#skipped: 2672
Darwin-IntelMacintosh-gfortran.ssmp
#failed: 0
#skipped: 2672
Current Toolchain (pdbg)
#failed: 1
#skipped: 9
Current Toolchain (popt)
#failed: 7
#skipped: 8
Current Toolchain (psmp)
#failed: 6
#skipped: 8
Current Toolchain (sdbg)
#failed: 3
#skipped: 72
Current Toolchain (sopt)
#failed: 12
#skipped: 72
Current Toolchain (ssmp)
#failed: 12
#skipped: 72
Minimal arch-file (sdbg)
#failed: 3
#skipped: 431
Farming (popt)
#failed: 6
#skipped: 25
Linux-x86-64-valgrind.sdbg
#failed: 12
#skipped: 72
CRAY-XC40-cce.popt
#failed: 5
#skipped: 513
Linux-x86-64-intel.ssmp, v17.0.1.132
#failed: 3
#skipped: 184
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 0
#skipped: 134
Name
NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
#failed: 1
#skipped: 12
Linux-x86-64-gfortran.ssmp
#failed: 3
#skipped: 73
Linux-x86-64-gfortran.psmp
#failed: 1
#skipped: 12
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 3
#skipped: 73
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 28
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 3
#skipped: 73
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 28
CRAY_XC50-gfortran_gpu.psmp
#failed: 2
#skipped: 70
CRAY_XC50-gfortran_mc.psmp
#failed: 2
#skipped: 70
epcc-x86-64-intel.sdbg
#failed: 3
#skipped: 73
epcc-x86-64-intel.sopt
#failed: 3
#skipped: 73
epcc-x86-64-intel.popt
#failed: 9
#skipped: 19
epcc-x86-64-intel.ssmp
#failed: 4
#skipped: 73
epcc-x86-64-intel.psmp
#failed: 5
#skipped: 19
iceberg.popt
#failed: 5
#skipped: 94
IBM-BGQ-MPI.popt
#failed: 11
#skipped: 111
Darwin-IntelMacintosh-gfortran.sopt
#failed: 0
#skipped: 2672
Darwin-IntelMacintosh-gfortran.ssmp
#failed: 0
#skipped: 2672
Current Toolchain (pdbg)
#failed: 1
#skipped: 9
Current Toolchain (popt)
#failed: 7
#skipped: 8
Current Toolchain (psmp)
#failed: 6
#skipped: 8
Current Toolchain (sdbg)
#failed: 3
#skipped: 72
Current Toolchain (sopt)
#failed: 12
#skipped: 72
Current Toolchain (ssmp)
#failed: 12
#skipped: 72
Minimal arch-file (sdbg)
#failed: 3
#skipped: 431
Farming (popt)
#failed: 6
#skipped: 25
Linux-x86-64-valgrind.sdbg
#failed: 12
#skipped: 72
CRAY-XC40-cce.popt
#failed: 5
#skipped: 513
Linux-x86-64-intel.ssmp, v17.0.1.132
#failed: 3
#skipped: 184
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 0
#skipped: 134
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 -24338.791030114236 -24338.791030114236 2.54103e-15 0 -24338.791030114236-24338.791030114236-24338.791030114236-24338.791030114255-24338.791030114233-24338.791030114226-24338.791030114251-24338.791030114240-24338.791030114226-24338.791030114215-24338.791030114269-24338.791030114269-24338.791030114262-24338.791030114262-24338.791030114291-24338.791030114175 -24338.791030114229-24338.791030114196-24338.791030114251-24338.791030114229-24338.791030114226-24338.791030114247-24338.791030114266-24338.791030114196-24338.791030114211-24338.791030114244-24338.791030114204-24338.791030114189ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 -5315.691187428922 -5315.6911874289071 1.12924e-14 0 -5315.691187428922-5315.691187428922-5315.691187428922-5315.691187428921-5315.691187428921-5315.691187428921-5315.691187428907-5315.691187428901-5315.691187428897-5315.691187428917-5315.691187428903-5315.691187428903-5315.691187428890-5315.691187428890-5315.691187428897-5315.691187428936 -5315.691187428935-5315.691187428924-5315.691187428896-5315.691187428935-5315.691187428847-5315.691187428896-5315.691187428936-5315.691187428924-5315.691187428850-5315.691187428869-5315.691187428895-5315.691187428864ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 -242.815232497784 -242.815232497788 4.52986e-14 0 -242.815232497784-242.815232497784-242.815232497784-242.815232497788-242.815232497788-242.815232497787-242.815232497788-242.815232497785-242.815232497782-242.815232497785-242.815232497791-242.815232497791-242.815232497791-242.815232497791-242.815232497791-242.815232497793 -242.815232497786-242.815232497777-242.815232497777-242.815232497786-242.815232497793-242.815232497777-242.815232497787-242.815232497793-242.815232497788-242.815232497791-242.815232497791-242.815232497789ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 -30427.792798442733 -30427.792798442439 1.57821e-14 0 -30427.792798442733-30427.792798442733-30427.792798442733-30427.792798442337-30427.792798442144-30427.792798442246-30427.792798442151-30427.792798442515-30427.792798442122-30427.792798442788-30427.792798442490-30427.792798442490-30427.792798442500-30427.792798442500-30427.792798442479-30427.792798442311 -30427.792798442722-30427.792798442399-30427.792798442442-30427.792798442722-30427.792798442009-30427.792798441958-30427.792798442715-30427.792798442009-30427.792798442439-30427.792798442195-30427.792798442406-30427.792798442199ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 -526.694446799817 -526.694446799817 3.88529e-15 0 -526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818-526.694446799818-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817 -526.694446799816-526.694446799816-526.694446799817-526.694446799816-526.694446799816-526.694446799817-526.694446799815-526.694446799816-526.694446799818-526.694446799817-526.694446799818-526.694446799817ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 -2260.822276847683 -2260.822276847683 2.21257e-14 0 -2260.822276847683-2260.822276847683-2260.822276847683-2260.822276847733-2260.822276847691-2260.822276847681-2260.822276847681-2260.822276847691-2260.822276847680-2260.822276847696-2260.822276847697-2260.822276847697-2260.822276847695-2260.822276847695-2260.822276847697-2260.822276847720 -2260.822276847683-2260.822276847705-2260.822276847652-2260.822276847683-2260.822276847640-2260.822276847659-2260.822276847679-2260.822276847705-2260.822276847685-2260.822276847681-2260.822276847681-2260.822276847689ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 -21838.167125322823 -21838.167125322845 4.33129e-15 0 -21838.167125322823-21838.167125322823-21838.167125322823-21838.167125322878-21838.167125322863-21838.167125322918-21838.167125322940-21838.167125322867-21838.167125322827-21838.167125322885-21838.167125322827-21838.167125322827-21838.167125322831-21838.167125322831-21838.167125322823-21838.167125322845 -21838.167125322816-21838.167125322881-21838.167125322889-21838.167125322816-21838.167125322885-21838.167125322860-21838.167125322892-21838.167125322863-21838.167125322794-21838.167125322860-21838.167125322791-21838.167125322878ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 -19017.203789898376 -19017.203789898354 6.88678e-15 0 -19017.203789898376-19017.203789898376-19017.203789898376-19017.203789898344-19017.203789898329-19017.203789898456-19017.203789898329-19017.203789898354-19017.203789898260-19017.203789898413-19017.203789898380-19017.203789898380-19017.203789898420-19017.203789898420-19017.203789898409-19017.203789898344 -19017.203789898311-19017.203789898354-19017.203789898384-19017.203789898311-19017.203789898358-19017.203789898333-19017.203789898402-19017.203789898351-19017.203789898485-19017.203789898227-19017.203789898318-19017.203789898314ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 -24.642996122824 -24.642996122824002 0 0 -24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824 -24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 -8135.267022793152 -8135.2670227931003 8.16115e-15 0 -8135.267022793152-8135.267022793152-8135.267022793152-8135.267022793098-8135.267022793102-8135.267022793133-8135.267022793089-8135.267022793072-8135.267022793100-8135.267022793118-8135.267022793075-8135.267022793075-8135.267022793073-8135.267022793073-8135.267022793062-8135.267022793037 -8135.267022793121-8135.267022793131-8135.267022793137-8135.267022793121-8135.267022793078-8135.267022793038-8135.267022793137-8135.267022793053-8135.267022793167-8135.267022793059-8135.267022793068-8135.267022793113ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 -12.028666750855 -12.028666750855001 0 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 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 -21538.492056252682 -21538.49205625266 1.57083e-14 0 -21538.492056252959-21538.492056252959-21538.492056252959-21538.492056252620-21538.492056252599-21538.492056252602-21538.492056252599-21538.492056252660-21538.492056252577-21538.492056252850-21538.492056252973-21538.492056252973-21538.492056252988-21538.492056252988-21538.492056252999-21538.492056252642 -21538.492056252868-21538.492056252573-21538.492056252569-21538.492056252868-21538.492056252573-21538.492056252497-21538.492056252868-21538.492056252449-21538.492056252522-21538.492056252682-21538.492056252657-21538.492056252693ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 -29092.102935137129 -29092.102935137107 3.37636e-15 0 -29092.102935137129-29092.102935137129-29092.102935137129-29092.102935137107-29092.102935137107-29092.102935137107-29092.102935137107-29092.102935137082-29092.102935137009-29092.102935137151-29092.102935137067-29092.102935137067-29092.102935137067-29092.102935137067-29092.102935137107-29092.102935137184 -29092.102935137049-29092.102935137071-29092.102935137133-29092.102935137049-29092.102935137071-29092.102935137133-29092.102935137096-29092.102935137071-29092.102935137147-29092.102935137111-29092.102935137016-29092.102935137038ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 -2573.230344502089 -2573.2303445020889 1.06033e-15 0 -2573.230344502089-2573.230344502089-2573.230344502089-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502087-2573.230344502087-2573.230344502086-2573.230344502091-2573.230344502091-2573.230344502091-2573.230344502091-2573.230344502089-2573.230344502088 -2573.230344502089-2573.230344502089-2573.230344502088-2573.230344502089-2573.230344502089-2573.230344502088-2573.230344502086-2573.230344502089-2573.230344502088-2573.230344502089-2573.230344502089-2573.230344502089ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 -37.800453482378 -37.800453482378003 0 0 -37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378 -37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 -36.624348718726 -36.624348718725997 0 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 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 -4755.162250522530 -4755.1622505225296 1.72138e-15 0 -4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522525-4755.162250522530-4755.162250522530-4755.162250522525-4755.162250522535-4755.162250522530-4755.162250522535-4755.162250522527-4755.162250522527-4755.162250522530-4755.162250522530-4755.162250522537-4755.162250522527 -4755.162250522521-4755.162250522527-4755.162250522530-4755.162250522521-4755.162250522526-4755.162250522530-4755.162250522526-4755.162250522531-4755.162250522529-4755.162250522525-4755.162250522531-4755.162250522533ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 -7580.953295739660 -7580.9532957396596 1.67959e-15 0 -7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739662-7580.953295739655-7580.953295739662-7580.953295739652-7580.953295739661-7580.953295739652-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739662-7580.953295739660 -7580.953295739656-7580.953295739664-7580.953295739652-7580.953295739656-7580.953295739659-7580.953295739660-7580.953295739650-7580.953295739656-7580.953295739650-7580.953295739657-7580.953295739658-7580.953295739647ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 -32945.088998311236 -32945.088998311287 1.4797e-14 0 -32945.088998311236-32945.088998311236-32945.088998311236-32945.088998311170-32945.088998311367-32945.088998311192-32945.088998310799-32945.088998311287-32945.088998311287-32945.088998311592-32945.088998311658-32945.088998311658-32945.088998311694-32945.088998311694-32945.088998311665-32945.088998311148 -32945.088998311330-32945.088998311105-32945.088998311236-32945.088998311330-32945.088998311396-32945.088998311177-32945.088998311359-32945.088998311534-32945.088998311301-32945.088998311345-32945.088998311068-32945.088998311199ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 -12.014421996940 -12.014421996939999 0 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 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 -32145.587504856194 -32145.587504856165 2.33134e-14 0 -32145.587504856194-32145.587504856194-32145.587504856194-32145.587504855415-32145.587504855928-32145.587504856117-32145.587504856030-32145.587504856176-32145.587504855863-32145.587504856234-32145.587504856638-32145.587504856638-32145.587504856681-32145.587504856681-32145.587504856725-32145.587504855921 -32145.587504856165-32145.587504856303-32145.587504856012-32145.587504856165-32145.587504856398-32145.587504855979-32145.587504856034-32145.587504856398-32145.587504855968-32145.587504856012-32145.587504855914-32145.587504855772ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 -1380.064008932941 -1380.064008932947 6.59024e-15 0 -1380.064008932941-1380.064008932941-1380.064008932941-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932944-1380.064008932945-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932949-1380.064008932952 -1380.064008932948-1380.064008932947-1380.064008932947-1380.064008932948-1380.064008932947-1380.064008932947-1380.064008932941-1380.064008932947-1380.064008932945-1380.064008932949-1380.064008932938-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 -1048.280115347609 -1048.2801153476039 2.94986e-14 0 -1048.280115347609-1048.280115347609-1048.280115347609-1048.280115347625-1048.280115347594-1048.280115347594-1048.280115347602-1048.280115347598-1048.280115347596-1048.280115347606-1048.280115347628-1048.280115347628-1048.280115347628-1048.280115347628-1048.280115347628-1048.280115347618 -1048.280115347604-1048.280115347573-1048.280115347577-1048.280115347604-1048.280115347620-1048.280115347584-1048.280115347606-1048.280115347589-1048.280115347601-1048.280115347603-1048.280115347600-1048.280115347598ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 -7783.852858867027 -7783.852858867027 1.55402e-14 0 -7783.852858867027-7783.852858867027-7783.852858867027-7783.852858867073-7783.852858866975-7783.852858867015-7783.852858867015-7783.852858866981-7783.852858867011-7783.852858867045-7783.852858867061-7783.852858867061-7783.852858867060-7783.852858867060-7783.852858867062-7783.852858867053 -7783.852858867063-7783.852858866950-7783.852858866991-7783.852858867063-7783.852858866918-7783.852858866906-7783.852858867042-7783.852858866991-7783.852858866948-7783.852858867109-7783.852858867009-7783.852858866990ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 -1664.363882422079 -1664.363882422072 4.78145e-15 0 -1664.363882422079-1664.363882422079-1664.363882422079-1664.363882422078-1664.363882422078-1664.363882422078-1664.363882422078-1664.363882422080-1664.363882422074-1664.363882422075-1664.363882422069-1664.363882422069-1664.363882422069-1664.363882422069-1664.363882422069-1664.363882422073 -1664.363882422070-1664.363882422070-1664.363882422071-1664.363882422070-1664.363882422070-1664.363882422071-1664.363882422073-1664.363882422070-1664.363882422072-1664.363882422067-1664.363882422077-1664.363882422072ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 -12505.237590710038 -12505.237590710014 4.07283e-15 0 -12505.237590710038-12505.237590710038-12505.237590710038-12505.237590710061-12505.237590710061-12505.237590710061-12505.237590710061-12505.237590710030-12505.237590710040-12505.237590710014-12505.237590709983-12505.237590709983-12505.237590709983-12505.237590709983-12505.237590709987-12505.237590710025 -12505.237590709969-12505.237590710014-12505.237590710021-12505.237590709969-12505.237590710014-12505.237590710021-12505.237590710012-12505.237590710014-12505.237590710014-12505.237590709963-12505.237590710001-12505.237590710001ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 -13458.562631209224 -13458.56263120919 6.21712e-15 0 -13458.562631209224-13458.562631209224-13458.562631209224-13458.562631209190-13458.562631209190-13458.562631209190-13458.562631209190-13458.562631209210-13458.562631209194-13458.562631209143-13458.562631209199-13458.562631209199-13458.562631209199-13458.562631209199-13458.562631209226-13458.562631209186 -13458.562631209106-13458.562631209177-13458.562631209181-13458.562631209106-13458.562631209177-13458.562631209181-13458.562631209192-13458.562631209177-13458.562631209186-13458.562631209210-13458.562631209217-13458.562631209179ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 -29422.852775270741 -29422.852775270796 1.85467e-15 0 -29422.852775270741-29422.852775270741-29422.852775270741-29422.852775270796-29422.852775270796-29422.852775270796-29422.852775270796-29422.852775270803-29422.852775270832-29422.852775270821-29422.852775270814-29422.852775270814-29422.852775270814-29422.852775270814-29422.852775270843-29422.852775270741 -29422.852775270778-29422.852775270792-29422.852775270789-29422.852775270778-29422.852775270792-29422.852775270789-29422.852775270807-29422.852775270792-29422.852775270792-29422.852775270818-29422.852775270771-29422.852775270741ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 -11103.332486243093 -11103.332486243093 4.09559e-15 0 -11103.332486243093-11103.332486243093-11103.332486243093-11103.332486243120-11103.332486243120-11103.332486243120-11103.332486243120-11103.332486243089-11103.332486243116-11103.332486243135-11103.332486243073-11103.332486243073-11103.332486243073-11103.332486243073-11103.332486243062-11103.332486243118 -11103.332486243080-11103.332486243098-11103.332486243093-11103.332486243080-11103.332486243098-11103.332486243093-11103.332486243062-11103.332486243098-11103.332486243104-11103.332486243047-11103.332486243102-11103.332486243091ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 -24.155930244393 -24.155930244393002 0 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 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 -1271.081732376030 -1271.081732376033 2.32547e-15 0 -1271.081732376030-1271.081732376030-1271.081732376030-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376031-1271.081732376033 -1271.081732376034-1271.081732376033-1271.081732376033-1271.081732376034-1271.081732376033-1271.081732376033-1271.081732376031-1271.081732376033-1271.081732376030-1271.081732376031-1271.081732376033-1271.081732376033ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 -31274.345815344659 -31274.345815344677 5.00196e-15 0 -31274.345815344659-31274.345815344659-31274.345815344659-31274.345815344681-31274.345815344681-31274.345815344681-31274.345815344681-31274.345815344645-31274.345815344710-31274.345815344801-31274.345815344677-31274.345815344677-31274.345815344677-31274.345815344677-31274.345815344743-31274.345815344695 -31274.345815344695-31274.345815344521-31274.345815344652-31274.345815344695-31274.345815344521-31274.345815344652-31274.345815344706-31274.345815344521-31274.345815344714-31274.345815344732-31274.345815344594-31274.345815344710ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 -24256.533496930944 -24256.533496930657 1.4548e-14 0 -24256.533496930944-24256.533496930944-24256.533496930944-24256.533496930657-24256.533496930657-24256.533496930413-24256.533496930413-24256.533496930544-24256.533496930446-24256.533496931010-24256.533496930835-24256.533496930835-24256.533496930817-24256.533496930817-24256.533496930744-24256.533496930580 -24256.533496930813-24256.533496930355-24256.533496930348-24256.533496930813-24256.533496930439-24256.533496930348-24256.533496930802-24256.533496930355-24256.533496930406-24256.533496930522-24256.533496930526-24256.533496930522ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 -141.305136524845 -141.30513652484501 7.24094e-15 0 -141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845 -141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 -10382.687670791604 -10382.687670791604 1.40156e-15 0 -10382.687670791604-10382.687670791604-10382.687670791604-10382.687670791593-10382.687670791602-10382.687670791602-10382.687670791602-10382.687670791598-10382.687670791600-10382.687670791604-10382.687670791609-10382.687670791609-10382.687670791609-10382.687670791609-10382.687670791607-10382.687670791594 -10382.687670791609-10382.687670791602-10382.687670791607-10382.687670791609-10382.687670791604-10382.687670791609-10382.687670791611-10382.687670791618-10382.687670791602-10382.687670791611-10382.687670791607-10382.687670791602ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 -2076.605271023545 -2076.6052710235381 8.32147e-15 0 -2076.605271023545-2076.605271023545-2076.605271023545-2076.605271023536-2076.605271023536-2076.605271023538-2076.605271023521-2076.605271023535-2076.605271023526-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023531 -2076.605271023534-2076.605271023536-2076.605271023532-2076.605271023534-2076.605271023525-2076.605271023532-2076.605271023540-2076.605271023536-2076.605271023544-2076.605271023536-2076.605271023539-2076.605271023538ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 -0.457648648451 -0.45764864845100001 0 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 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 -2.855160426154 -2.8551604261539998 0 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 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 -14315.157855084748 -14315.157855084737 1.27067e-15 0 -14315.157855084748-14315.157855084748-14315.157855084748-14315.157855084719-14315.157855084719-14315.157855084719-14315.157855084719-14315.157855084752-14315.157855084737-14315.157855084737-14315.157855084730-14315.157855084730-14315.157855084730-14315.157855084730-14315.157855084741-14315.157855084752 -14315.157855084753-14315.157855084737-14315.157855084741-14315.157855084753-14315.157855084737-14315.157855084741-14315.157855084750-14315.157855084737-14315.157855084732-14315.157855084735-14315.157855084744-14315.157855084730ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 -18489.969415112271 -18489.969415112271 4.32859e-15 0 -18489.969415112271-18489.969415112271-18489.969415112271-18489.969415112253-18489.969415112253-18489.969415112275-18489.969415112275-18489.969415112249-18489.969415112268-18489.969415112297-18489.969415112217-18489.969415112217-18489.969415112209-18489.969415112209-18489.969415112209-18489.969415112351 -18489.969415112297-18489.969415112297-18489.969415112286-18489.969415112297-18489.969415112297-18489.969415112286-18489.969415112235-18489.969415112297-18489.969415112322-18489.969415112220-18489.969415112231-18489.969415112209ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 -12061.463640656326 -12061.46364065638 4.5243e-15 0 -12061.463640656326-12061.463640656326-12061.463640656326-12061.463640656391-12061.463640656391-12061.463640656391-12061.463640656391-12061.463640656362-12061.463640656340-12061.463640656353-12061.463640656380-12061.463640656380-12061.463640656380-12061.463640656380-12061.463640656390-12061.463640656415 -12061.463640656330-12061.463640656380-12061.463640656360-12061.463640656330-12061.463640656380-12061.463640656360-12061.463640656357-12061.463640656380-12061.463640656399-12061.463640656384-12061.463640656386-12061.463640656353ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 -6277.337937891358 -6277.3379378913578 1.88351e-15 0 -6277.337937891358-6277.337937891358-6277.337937891358-6277.337937891357-6277.337937891357-6277.337937891357-6277.337937891357-6277.337937891359-6277.337937891359-6277.337937891349-6277.337937891360-6277.337937891360-6277.337937891360-6277.337937891360-6277.337937891351-6277.337937891351 -6277.337937891356-6277.337937891359-6277.337937891349-6277.337937891356-6277.337937891359-6277.337937891349-6277.337937891350-6277.337937891359-6277.337937891357-6277.337937891361-6277.337937891346-6277.337937891361ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 -5742.002592064516 -5742.0025920645248 6.33573e-15 0 -5742.002592064516-5742.002592064516-5742.002592064516-5742.002592064561-5742.002592064561-5742.002592064561-5742.002592064561-5742.002592064528-5742.002592064537-5742.002592064532-5742.002592064525-5742.002592064525-5742.002592064525-5742.002592064525-5742.002592064527-5742.002592064547 -5742.002592064528-5742.002592064522-5742.002592064525-5742.002592064528-5742.002592064522-5742.002592064525-5742.002592064535-5742.002592064522-5742.002592064528-5742.002592064520-5742.002592064524-5742.002592064524ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 -16809.392853649279 -16809.392853649297 4.76136e-15 0 -16809.392853649279-16809.392853649279-16809.392853649279-16809.392853649297-16809.392853649297-16809.392853649297-16809.392853649297-16809.392853649268-16809.392853649249-16809.392853649271-16809.392853649311-16809.392853649311-16809.392853649311-16809.392853649311-16809.392853649344-16809.392853649351 -16809.392853649289-16809.392853649311-16809.392853649271-16809.392853649289-16809.392853649311-16809.392853649271-16809.392853649217-16809.392853649311-16809.392853649289-16809.392853649279-16809.392853649264-16809.392853649322ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 -599.894767798057 -599.89476779805796 1.7056e-15 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798059-599.894767798058 -599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798059-599.894767798058-599.894767798058ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 -1202.238539503363 -1202.2385395033709 6.61938e-15 0 -1202.238539503363-1202.238539503363-1202.238539503363-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503370-1202.238539503370-1202.238539503368-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503372-1202.238539503371 -1202.238539503365-1202.238539503374-1202.238539503376-1202.238539503365-1202.238539503374-1202.238539503376-1202.238539503368-1202.238539503374-1202.238539503373-1202.238539503372-1202.238539503372-1202.238539503370ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 -8907.178393448085 -8907.1783934482028 1.87879e-14 0 -8907.178393448085-8907.178393448085-8907.178393448085-8907.178393448148-8907.178393448285-8907.178393448186-8907.178393448354-8907.178393448308-8907.178393448159-8907.178393448323-8907.178393448203-8907.178393448203-8907.178393448203-8907.178393448203-8907.178393448216-8907.178393448370 -8907.178393448194-8907.178393448057-8907.178393448256-8907.178393448194-8907.178393448245-8907.178393448256-8907.178393448190-8907.178393448323-8907.178393448226-8907.178393448321-8907.178393448108-8907.178393448261ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 -7.448964316275 -7.4489643162750001 0 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 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 -33560.761446558608 -33560.761446558565 5.20319e-15 0 -33560.761446558608-33560.761446558608-33560.761446558608-33560.761446558528-33560.761446558528-33560.761446558528-33560.761446558528-33560.761446558499-33560.761446558645-33560.761446558645-33560.761446558667-33560.761446558667-33560.761446558667-33560.761446558667-33560.761446558739-33560.761446558528 -33560.761446558565-33560.761446558536-33560.761446558528-33560.761446558565-33560.761446558536-33560.761446558528-33560.761446558558-33560.761446558536-33560.761446558623-33560.761446558667-33560.761446558587-33560.761446558558ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 -13847.754838320039 -13847.754838320032 4.33476e-15 0 -13847.754838320039-13847.754838320039-13847.754838320039-13847.754838320032-13847.754838320032-13847.754838320032-13847.754838320032-13847.754838320026-13847.754838320021-13847.754838320048-13847.754838320014-13847.754838320014-13847.754838320014-13847.754838320014-13847.754838319997-13847.754838320052 -13847.754838319972-13847.754838320037-13847.754838320068-13847.754838319972-13847.754838320037-13847.754838320068-13847.754838320037-13847.754838320037-13847.754838320052-13847.754838320010-13847.754838320003-13847.754838320001ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 -32034.920390459069 -32034.920390459069 4.08826e-15 0 -32034.920390459069-32034.920390459069-32034.920390459069-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459134-32034.920390459109-32034.920390459058-32034.920390459200-32034.920390459200-32034.920390459200-32034.920390459200-32034.920390459149-32034.920390459018 -32034.920390459069-32034.920390459098-32034.920390459072-32034.920390459069-32034.920390459098-32034.920390459072-32034.920390459047-32034.920390459098-32034.920390459043-32034.920390459167-32034.920390459090-32034.920390459065ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 -199.838235999813 -199.838235999814 2.00535e-14 0 -199.838235999813-199.838235999813-199.838235999813-199.838235999815-199.838235999815-199.838235999815-199.838235999815-199.838235999817-199.838235999817-199.838235999814-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999815 -199.838235999813-199.838235999814-199.838235999816-199.838235999813-199.838235999815-199.838235999815-199.838235999813-199.838235999815-199.838235999815-199.838235999814-199.838235999813-199.838235999814ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 -1148.426745992361 -1148.4267459923601 5.34565e-15 0 -1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992354-1148.426745992359-1148.426745992364-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992360 -1148.426745992356-1148.426745992355-1148.426745992360-1148.426745992356-1148.426745992355-1148.426745992360-1148.426745992360-1148.426745992355-1148.426745992357-1148.426745992359-1148.426745992356-1148.426745992360ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 -7.280764062212 -7.2807640622119996 0 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 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 -54.324392743876 -54.324392743875997 0 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 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 -162.164361900047 -162.16436190004799 6.13427e-15 0 -162.164361900047-162.164361900047-162.164361900047-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048 -162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 -3788.706944734586 -3788.7069447345898 3.00068e-15 0 -3788.706944734586-3788.706944734586-3788.706944734586-3788.706944734598-3788.706944734601-3788.706944734588-3788.706944734590-3788.706944734593-3788.706944734594-3788.706944734593-3788.706944734584-3788.706944734584-3788.706944734592-3788.706944734592-3788.706944734586-3788.706944734583 -3788.706944734583-3788.706944734591-3788.706944734599-3788.706944734583-3788.706944734590-3788.706944734599-3788.706944734586-3788.706944734595-3788.706944734598-3788.706944734583-3788.706944734593-3788.706944734586ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 -9285.360557295497 -9285.3605572954912 2.54668e-15 0 -9285.360557295497-9285.360557295497-9285.360557295497-9285.360557295486-9285.360557295491-9285.360557295491-9285.360557295513-9285.360557295509-9285.360557295491-9285.360557295480-9285.360557295477-9285.360557295477-9285.360557295477-9285.360557295477-9285.360557295495-9285.360557295498 -9285.360557295511-9285.360557295504-9285.360557295477-9285.360557295511-9285.360557295486-9285.360557295502-9285.360557295468-9285.360557295486-9285.360557295511-9285.360557295480-9285.360557295484-9285.360557295491ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 -128.784840363444 -128.784840363445 7.7242e-15 0 -128.784840363444-128.784840363444-128.784840363444-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445 -128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 -1507.584369129009 -1507.5843691290081 2.71476e-15 0 -1507.584369129009-1507.584369129009-1507.584369129009-1507.584369129006-1507.584369129006-1507.584369129006-1507.584369129006-1507.584369129005-1507.584369129011-1507.584369129012-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129009-1507.584369129010 -1507.584369129011-1507.584369129008-1507.584369129006-1507.584369129011-1507.584369129008-1507.584369129006-1507.584369129010-1507.584369129008-1507.584369129009-1507.584369129012-1507.584369129007-1507.584369129004ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 -32781.062987846963 -32781.06298784697 4.88303e-15 0 -32781.062987846963-32781.062987846963-32781.062987846963-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846970-32781.062987846919-32781.062987846992-32781.062987846897-32781.062987846897-32781.062987846897-32781.062987846897-32781.062987846934-32781.062987846941 -32781.062987847094-32781.062987846934-32781.062987846992-32781.062987847094-32781.062987846934-32781.062987846992-32781.062987847130-32781.062987846934-32781.062987846984-32781.062987847014-32781.062987846992-32781.062987847079ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 -26324.227023421838 -26324.227023421874 3.04038e-15 0 -26324.227023421838-26324.227023421838-26324.227023421838-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421794-26324.227023421914-26324.227023421834-26324.227023421834-26324.227023421834-26324.227023421834-26324.227023421874-26324.227023421834 -26324.227023421885-26324.227023421874-26324.227023421845-26324.227023421885-26324.227023421874-26324.227023421845-26324.227023421856-26324.227023421874-26324.227023421838-26324.227023421910-26324.227023421889-26324.227023421903ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 -74.916452218172 -74.916452218171997 1.34679e-14 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 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218173-74.916452218173-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 -16293.593739778924 -16293.593739778929 4.13062e-15 0 -16293.593739778929-16293.593739778929-16293.593739778929-16293.593739778957-16293.593739778957-16293.593739778957-16293.593739778957-16293.593739778922-16293.593739778929-16293.593739778929-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778902-16293.593739778906 -16293.593739778982-16293.593739778980-16293.593739778953-16293.593739778982-16293.593739778980-16293.593739778953-16293.593739778951-16293.593739778980-16293.593739778862-16293.593739778904-16293.593739778942-16293.593739778953ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 -341.025422074612 -341.02542207461198 6.00062e-15 0 -341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074614-341.025422074613-341.025422074614-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074614 -341.025422074612-341.025422074612-341.025422074614-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074611-341.025422074612-341.025422074612ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 -25009.637645804374 -25009.637645804349 3.63658e-15 0 -25009.637645804440-25009.637645804440-25009.637645804440-25009.637645804349-25009.637645804349-25009.637645804349-25009.637645804349-25009.637645804396-25009.637645804341-25009.637645804378-25009.637645804301-25009.637645804301-25009.637645804301-25009.637645804301-25009.637645804298-25009.637645804374 -25009.637645804305-25009.637645804331-25009.637645804414-25009.637645804305-25009.637645804331-25009.637645804414-25009.637645804352-25009.637645804331-25009.637645804352-25009.637645804291-25009.637645804294-25009.637645804312ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 -19523.620036653581 -19523.62003665357 8.19884e-15 0 -19523.620036653581-19523.620036653581-19523.620036653581-19523.620036653585-19523.620036653585-19523.620036653585-19523.620036653585-19523.620036653574-19523.620036653530-19523.620036653530-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653560 -19523.620036653570-19523.620036653512-19523.620036653472-19523.620036653570-19523.620036653512-19523.620036653472-19523.620036653505-19523.620036653512-19523.620036653410-19523.620036653596-19523.620036653563-19523.620036653534ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 -4937.941493761939 -4937.9414937619304 3.6837e-15 0 -4937.941493761939-4937.941493761939-4937.941493761939-4937.941493761925-4937.941493761925-4937.941493761925-4937.941493761925-4937.941493761933-4937.941493761945-4937.941493761949-4937.941493761930-4937.941493761930-4937.941493761930-4937.941493761930-4937.941493761920-4937.941493761939 -4937.941493761921-4937.941493761941-4937.941493761924-4937.941493761921-4937.941493761941-4937.941493761924-4937.941493761935-4937.941493761941-4937.941493761932-4937.941493761915-4937.941493761934-4937.941493761933ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 -9651.249736044852 -9651.2497360448906 7.53888e-15 0 -9651.249736044852-9651.249736044852-9651.249736044852-9651.249736044896-9651.249736044896-9651.249736044896-9651.249736044896-9651.249736044869-9651.249736044818-9651.249736044845-9651.249736044898-9651.249736044898-9651.249736044898-9651.249736044898-9651.249736044889-9651.249736044883 -9651.249736044840-9651.249736044916-9651.249736044891-9651.249736044840-9651.249736044916-9651.249736044891-9651.249736044911-9651.249736044916-9651.249736044909-9651.249736044894-9651.249736044882-9651.249736044869ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 -20670.502303047491 -20670.502303047506 4.04797e-15 0 -20670.502303047491-20670.502303047491-20670.502303047491-20670.502303047484-20670.502303047484-20670.502303047484-20670.502303047484-20670.502303047590-20670.502303047506-20670.502303047524-20670.502303047531-20670.502303047531-20670.502303047531-20670.502303047531-20670.502303047524-20670.502303047491 -20670.502303047513-20670.502303047448-20670.502303047513-20670.502303047513-20670.502303047448-20670.502303047513-20670.502303047502-20670.502303047448-20670.502303047535-20670.502303047513-20670.502303047590-20670.502303047506ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 -8895.969300207891 -8895.9693002079111 2.24921e-15 0 -8895.969300207891-8895.969300207891-8895.969300207891-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207918-8895.969300207917-8895.969300207917-8895.969300207909-8895.969300207909-8895.969300207909-8895.969300207909-8895.969300207913-8895.969300207920 -8895.969300207902-8895.969300207913-8895.969300207917-8895.969300207902-8895.969300207913-8895.969300207917-8895.969300207904-8895.969300207913-8895.969300207908-8895.969300207904-8895.969300207911-8895.969300207895ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 -16995.855824396451 -16995.855824396443 2.99671e-15 0 -16995.855824396451-16995.855824396451-16995.855824396451-16995.855824396433-16995.855824396433-16995.855824396433-16995.855824396433-16995.855824396451-16995.855824396454-16995.855824396443-16995.855824396440-16995.855824396440-16995.855824396440-16995.855824396440-16995.855824396447-16995.855824396494 -16995.855824396458-16995.855824396443-16995.855824396494-16995.855824396458-16995.855824396443-16995.855824396494-16995.855824396473-16995.855824396443-16995.855824396487-16995.855824396436-16995.855824396454-16995.855824396436ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 -27028.459891878771 -27028.4598918788 5.92232e-15 0 -27028.459891878771-27028.459891878771-27028.459891878771-27028.459891878789-27028.459891878789-27028.459891878789-27028.459891878789-27028.459891878785-27028.459891878760-27028.459891878836-27028.459891878876-27028.459891878876-27028.459891878876-27028.459891878876-27028.459891878869-27028.459891878862 -27028.459891878800-27028.459891878781-27028.459891878960-27028.459891878800-27028.459891878781-27028.459891878960-27028.459891878767-27028.459891878781-27028.459891878880-27028.459891878840-27028.459891878803-27028.459891878738ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 -14723.104398983784 -14723.104398983778 1.11192e-15 0 -14723.104398983784-14723.104398983784-14723.104398983784-14723.104398983780-14723.104398983780-14723.104398983780-14723.104398983780-14723.104398983773-14723.104398983773-14723.104398983794-14723.104398983776-14723.104398983776-14723.104398983776-14723.104398983776-14723.104398983780-14723.104398983764 -14723.104398983771-14723.104398983767-14723.104398983785-14723.104398983771-14723.104398983767-14723.104398983785-14723.104398983791-14723.104398983767-14723.104398983778-14723.104398983773-14723.104398983771-14723.104398983780ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 -2936.319637163677 -2936.3196371636759 2.63279e-15 0 -2936.319637163677-2936.319637163677-2936.319637163677-2936.319637163668-2936.319637163668-2936.319637163668-2936.319637163668-2936.319637163680-2936.319637163675-2936.319637163677-2936.319637163680-2936.319637163680-2936.319637163680-2936.319637163680-2936.319637163676-2936.319637163680 -2936.319637163676-2936.319637163670-2936.319637163674-2936.319637163676-2936.319637163670-2936.319637163674-2936.319637163670-2936.319637163670-2936.319637163682-2936.319637163677-2936.319637163675-2936.319637163673ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 -15779.783125021524 -15779.783125021495 2.76656e-15 0 -15779.783125021524-15779.783125021524-15779.783125021524-15779.783125021520-15779.783125021520-15779.783125021520-15779.783125021520-15779.783125021500-15779.783125021468-15779.783125021482-15779.783125021468-15779.783125021468-15779.783125021468-15779.783125021468-15779.783125021469-15779.783125021522 -15779.783125021535-15779.783125021495-15779.783125021451-15779.783125021535-15779.783125021495-15779.783125021451-15779.783125021475-15779.783125021495-15779.783125021515-15779.783125021451-15779.783125021473-15779.783125021451ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 -4682.991529519688 -4682.9915295196824 4.85531e-15 0 -4682.991529519688-4682.991529519688-4682.991529519688-4682.991529519676-4682.991529519676-4682.991529519676-4682.991529519676-4682.991529519682-4682.991529519693-4682.991529519660-4682.991529519680-4682.991529519680-4682.991529519680-4682.991529519680-4682.991529519679-4682.991529519676 -4682.991529519686-4682.991529519695-4682.991529519688-4682.991529519686-4682.991529519695-4682.991529519688-4682.991529519692-4682.991529519695-4682.991529519680-4682.991529519688-4682.991529519680-4682.991529519688ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 -21819.776384259414 -21819.77638425945 3.5013e-15 0 -21819.776384259414-21819.776384259414-21819.776384259414-21819.776384259458-21819.776384259450-21819.776384259527-21819.776384259450-21819.776384259410-21819.776384259465-21819.776384259443-21819.776384259389-21819.776384259389-21819.776384259389-21819.776384259389-21819.776384259421-21819.776384259461 -21819.776384259461-21819.776384259407-21819.776384259483-21819.776384259461-21819.776384259465-21819.776384259469-21819.776384259469-21819.776384259494-21819.776384259403-21819.776384259421-21819.776384259425-21819.776384259480ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 -4438.882360361475 -4438.8823603614846 5.5321e-15 0 -4438.882360361475-4438.882360361475-4438.882360361475-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361460-4438.882360361501-4438.882360361486-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361489-4438.882360361475 -4438.882360361489-4438.882360361488-4438.882360361486-4438.882360361489-4438.882360361488-4438.882360361486-4438.882360361492-4438.882360361488-4438.882360361476-4438.882360361486-4438.882360361485-4438.882360361487ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 -398.093297681921 -398.093297681921 4.99762e-15 0 -398.093297681921-398.093297681921-398.093297681921-398.093297681920-398.093297681920-398.093297681920-398.093297681920-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922 -398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681923-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 -6310.230407621436 -6310.2304076214359 3.31499e-15 0 -6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621415-6310.230407621415-6310.230407621415-6310.230407621415-6310.230407621435-6310.230407621421-6310.230407621446-6310.230407621439-6310.230407621439-6310.230407621439-6310.230407621439-6310.230407621434-6310.230407621426 -6310.230407621454-6310.230407621440-6310.230407621454-6310.230407621454-6310.230407621440-6310.230407621454-6310.230407621432-6310.230407621440-6310.230407621445-6310.230407621428-6310.230407621432-6310.230407621438ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 -758.665287388325 -758.66528738832801 3.89613e-15 0 -758.665287388325-758.665287388325-758.665287388325-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388329-758.665287388330-758.665287388330-758.665287388330-758.665287388330-758.665287388329-758.665287388326 -758.665287388329-758.665287388328-758.665287388328-758.665287388329-758.665287388328-758.665287388328-758.665287388326-758.665287388328-758.665287388326-758.665287388329-758.665287388328-758.665287388325ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 -2401.120959563841 -2401.1209595638411 5.87108e-15 0 -2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563839-2401.120959563844-2401.120959563841-2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563851-2401.120959563840 -2401.120959563848-2401.120959563846-2401.120959563841-2401.120959563848-2401.120959563846-2401.120959563841-2401.120959563837-2401.120959563846-2401.120959563833-2401.120959563855-2401.120959563847-2401.120959563842ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 -289.360567005378 -289.36056700537802 3.53601e-15 0 -289.360567005378-289.360567005378-289.360567005378-289.360567005377-289.360567005377-289.360567005377-289.360567005377-289.360567005379-289.360567005379-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005379 -289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005378ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 -10038.122558654788 -10038.122558654792 8.15437e-15 0 -10038.122558654788-10038.122558654788-10038.122558654788-10038.122558654784-10038.122558654784-10038.122558654784-10038.122558654784-10038.122558654839-10038.122558654804-10038.122558654779-10038.122558654819-10038.122558654819-10038.122558654819-10038.122558654819-10038.122558654810-10038.122558654874 -10038.122558654792-10038.122558654792-10038.122558654808-10038.122558654792-10038.122558654792-10038.122558654808-10038.122558654801-10038.122558654792-10038.122558654804-10038.122558654806-10038.122558654783-10038.122558654808ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 -6019.814831869649 -6019.8148318696494 3.92817e-15 0 -6019.814831869649-6019.814831869649-6019.814831869649-6019.814831869626-6019.814831869626-6019.814831869626-6019.814831869626-6019.814831869638-6019.814831869649-6019.814831869658-6019.814831869667-6019.814831869667-6019.814831869667-6019.814831869667-6019.814831869672-6019.814831869642 -6019.814831869645-6019.814831869670-6019.814831869660-6019.814831869645-6019.814831869670-6019.814831869660-6019.814831869657-6019.814831869670-6019.814831869637-6019.814831869657-6019.814831869647-6019.814831869627ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 -3129.388218546485 -3129.3882185464872 3.77819e-15 0 -3129.388218546485-3129.388218546485-3129.388218546485-3129.388218546487-3129.388218546487-3129.388218546487-3129.388218546487-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546492-3129.388218546490 -3129.388218546486-3129.388218546499-3129.388218546487-3129.388218546486-3129.388218546499-3129.388218546487-3129.388218546494-3129.388218546499-3129.388218546481-3129.388218546494-3129.388218546487-3129.388218546486ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 -14795.474901677364 -14795.474901677377 4.0571e-15 0 -14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677369-14795.474901677408-14795.474901677360-14795.474901677377-14795.474901677377-14795.474901677377-14795.474901677377-14795.474901677379-14795.474901677437 -14795.474901677320-14795.474901677393-14795.474901677411-14795.474901677320-14795.474901677393-14795.474901677411-14795.474901677395-14795.474901677393-14795.474901677413-14795.474901677380-14795.474901677380-14795.474901677355ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 -11229.649115708382 -11229.649115708382 4.53547e-15 0 -11229.649115708382-11229.649115708382-11229.649115708382-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708373-11229.649115708378-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708415 -11229.649115708331-11229.649115708395-11229.649115708382-11229.649115708331-11229.649115708395-11229.649115708382-11229.649115708395-11229.649115708395-11229.649115708366-11229.649115708371-11229.649115708427-11229.649115708384ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 -4206.714144398905 -4206.7141443988921 5.18882e-15 0 -4206.714144398905-4206.714144398905-4206.714144398905-4206.714144398894-4206.714144398894-4206.714144398894-4206.714144398894-4206.714144398882-4206.714144398897-4206.714144398871-4206.714144398870-4206.714144398870-4206.714144398870-4206.714144398870-4206.714144398873-4206.714144398892 -4206.714144398906-4206.714144398885-4206.714144398892-4206.714144398906-4206.714144398885-4206.714144398892-4206.714144398901-4206.714144398885-4206.714144398892-4206.714144398878-4206.714144398892-4206.714144398889ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 -6614.277191170443 -6614.2771911704349 3.16261e-15 0 -6614.277191170443-6614.277191170443-6614.277191170443-6614.277191170440-6614.277191170440-6614.277191170440-6614.277191170440-6614.277191170448-6614.277191170449-6614.277191170414-6614.277191170432-6614.277191170432-6614.277191170432-6614.277191170432-6614.277191170422-6614.277191170435 -6614.277191170429-6614.277191170456-6614.277191170432-6614.277191170429-6614.277191170456-6614.277191170432-6614.277191170421-6614.277191170456-6614.277191170430-6614.277191170437-6614.277191170426-6614.277191170439ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 -24362.665311390039 -24362.665311389959 3.28517e-15 0 -24362.665311390039-24362.665311390039-24362.665311390039-24362.665311389952-24362.665311389952-24362.665311389952-24362.665311389952-24362.665311389999-24362.665311389934-24362.665311389999-24362.665311389959-24362.665311389959-24362.665311389959-24362.665311389959-24362.665311390021-24362.665311390025 -24362.665311389952-24362.665311389974-24362.665311389985-24362.665311389952-24362.665311389974-24362.665311389985-24362.665311389959-24362.665311389974-24362.665311389959-24362.665311389974-24362.665311389952-24362.665311390017ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 -849.069869775765 -849.06986977576696 4.82025e-15 0 -849.069869775765-849.069869775765-849.069869775765-849.069869775769-849.069869775769-849.069869775769-849.069869775769-849.069869775766-849.069869775771-849.069869775768-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775765 -849.069869775767-849.069869775769-849.069869775765-849.069869775767-849.069869775769-849.069869775765-849.069869775767-849.069869775769-849.069869775769-849.069869775764-849.069869775768-849.069869775770ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 -18964.980392422782 -18964.980392422684 5.17931e-15 0 -18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422720-18964.980392422756-18964.980392422680-18964.980392422680-18964.980392422680-18964.980392422680-18964.980392422694-18964.980392422727 -18964.980392422665-18964.980392422680-18964.980392422684-18964.980392422665-18964.980392422680-18964.980392422684-18964.980392422684-18964.980392422680-18964.980392422742-18964.980392422680-18964.980392422680-18964.980392422676ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 -12943.673231341332 -12943.673231341296 3.51328e-15 0 -12943.673231341332-12943.673231341332-12943.673231341332-12943.673231341296-12943.673231341296-12943.673231341296-12943.673231341296-12943.673231341256-12943.673231341279-12943.673231341330-12943.673231341261-12943.673231341261-12943.673231341261-12943.673231341261-12943.673231341250-12943.673231341312 -12943.673231341259-12943.673231341316-12943.673231341289-12943.673231341259-12943.673231341316-12943.673231341289-12943.673231341321-12943.673231341316-12943.673231341305-12943.673231341259-12943.673231341274-12943.673231341307ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 -25598.130377186080 -25598.130377186066 5.68476e-15 0 -25598.130377186080-25598.130377186080-25598.130377186080-25598.130377186029-25598.130377186033-25598.130377186033-25598.130377186077-25598.130377185997-25598.130377186029-25598.130377185971-25598.130377186080-25598.130377186080-25598.130377186080-25598.130377186080-25598.130377185975-25598.130377186080 -25598.130377186088-25598.130377186066-25598.130377185986-25598.130377186088-25598.130377186018-25598.130377186066-25598.130377186095-25598.130377186066-25598.130377185978-25598.130377186022-25598.130377185920-25598.130377185989ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 -941.660675122609 -941.66067512260895 3.25971e-15 0 -941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122612-941.660675122610-941.660675122610-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122607-941.660675122611 -941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122610-941.660675122609-941.660675122610-941.660675122609-941.660675122607-941.660675122607ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 -15283.018032218348 -15283.018032218375 4.52277e-15 0 -15283.018032218348-15283.018032218348-15283.018032218348-15283.018032218375-15283.018032218375-15283.018032218375-15283.018032218375-15283.018032218411-15283.018032218330-15283.018032218373-15283.018032218444-15283.018032218444-15283.018032218444-15283.018032218444-15283.018032218426-15283.018032218335 -15283.018032218362-15283.018032218344-15283.018032218410-15283.018032218362-15283.018032218344-15283.018032218410-15283.018032218382-15283.018032218344-15283.018032218342-15283.018032218431-15283.018032218357-15283.018032218377ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 -5307.534782330825 -5307.5347823308321 2.57039e-15 0 -5307.534782330825-5307.534782330825-5307.534782330825-5307.534782330846-5307.534782330831-5307.534782330840-5307.534782330840-5307.534782330838-5307.534782330833-5307.534782330828-5307.534782330832-5307.534782330832-5307.534782330832-5307.534782330832-5307.534782330825-5307.534782330833 -5307.534782330828-5307.534782330837-5307.534782330838-5307.534782330828-5307.534782330840-5307.534782330835-5307.534782330829-5307.534782330837-5307.534782330837-5307.534782330828-5307.534782330832-5307.534782330833ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 -3333.557345854181 -3333.5573458541921 4.5017e-15 0 -3333.557345854181-3333.557345854181-3333.557345854181-3333.557345854196-3333.557345854196-3333.557345854196-3333.557345854196-3333.557345854207-3333.557345854205-3333.557345854195-3333.557345854192-3333.557345854192-3333.557345854192-3333.557345854192-3333.557345854190-3333.557345854199 -3333.557345854178-3333.557345854206-3333.557345854181-3333.557345854178-3333.557345854206-3333.557345854181-3333.557345854191-3333.557345854206-3333.557345854185-3333.557345854184-3333.557345854199-3333.557345854184ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 -13395.794054369167 -13395.794054369167 2.85155e-15 0 -13395.794054369167-13395.794054369167-13395.794054369167-13395.794054369157-13395.794054369157-13395.794054369157-13395.794054369157-13395.794054369164-13395.794054369204-13395.794054369182-13395.794054369180-13395.794054369180-13395.794054369180-13395.794054369180-13395.794054369206-13395.794054369164 -13395.794054369197-13395.794054369188-13395.794054369160-13395.794054369197-13395.794054369188-13395.794054369160-13395.794054369206-13395.794054369188-13395.794054369155-13395.794054369162-13395.794054369175-13395.794054369166ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 -1699.535304184783 -1699.5353041847841 1.73922e-15 0 -1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184786-1699.535304184786-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184783 -1699.535304184783-1699.535304184784-1699.535304184787-1699.535304184783-1699.535304184784-1699.535304184787-1699.535304184783-1699.535304184784-1699.535304184782-1699.535304184784-1699.535304184783-1699.535304184784ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 -3536.662607697585 -3536.6626076975831 3.60027e-15 0 -3536.662607697585-3536.662607697585-3536.662607697585-3536.662607697580-3536.662607697580-3536.662607697580-3536.662607697580-3536.662607697579-3536.662607697578-3536.662607697596-3536.662607697583-3536.662607697583-3536.662607697583-3536.662607697583-3536.662607697584-3536.662607697596 -3536.662607697577-3536.662607697589-3536.662607697582-3536.662607697577-3536.662607697589-3536.662607697582-3536.662607697576-3536.662607697589-3536.662607697583-3536.662607697585-3536.662607697588-3536.662607697583ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 -37.799871796427 -37.799871796425997 2.65045e-14 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426 -37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 -37.758721798835 -37.758721798834998 2.63452e-14 0 -37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835 -37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798834ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 -37.801438870459 -37.801438870459002 0 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 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 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 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 -23.517790822114 -23.517790822114002 0 0 -23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114 -23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 -23.437623684262 -23.437623684262 0 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 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 -0.499999999830 -0.49999999982999999 0 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 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 -1.399307796698 -1.3993077966980001 0 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 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 -1.336212351224 -1.3362123512240001 0 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 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 -1.416270865184 -1.4162708651839999 0 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 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 -1.344280962964 -1.344280962964 0 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 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 -1.408879880895 -1.408879880907 0 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 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 -19602.261685089714 -19602.26168508979 7.05241e-15 0 -19602.261685089714-19602.261685089714-19602.261685089714-19602.261685089827-19602.261685089779-19602.261685089765-19602.261685089765-19602.261685089747-19602.261685089721-19602.261685089929-19602.261685089834-19602.261685089834-19602.261685089834-19602.261685089834-19602.261685089812-19602.261685089699 -19602.261685089772-19602.261685089758-19602.261685089841-19602.261685089772-19602.261685089750-19602.261685089827-19602.261685089852-19602.261685089790-19602.261685089805-19602.261685089870-19602.261685089823-19602.261685089812ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 -15.9518066199 -15.951806619899999 0 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 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 -15.951806619855 -15.951806619855001 0 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 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 -15.9897774741 -15.9897774741 0 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 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 -25598.253318868672 -25598.253318868752 3.69507e-15 0 -25598.253318868672-25598.253318868672-25598.253318868672-25598.253318868723-25598.253318868796-25598.253318868759-25598.253318868701-25598.253318868723-25598.253318868752-25598.253318868792-25598.253318868818-25598.253318868818-25598.253318868818-25598.253318868818-25598.253318868701-25598.253318868807 -25598.253318868738-25598.253318868756-25598.253318868803-25598.253318868738-25598.253318868788-25598.253318868767-25598.253318868767-25598.253318868716-25598.253318868658-25598.253318868788-25598.253318868679-25598.253318868665ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 -0.356859139125 -0.356859139125 0 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 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 -0.146531730136 -0.14653173013599999 0 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 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 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 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 -0.348633649362 -0.34863364936199998 0 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 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 -0.038182392054 -0.038182392054000001 0 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 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 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 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 -2.847630187388 -2.8476301873879999 0 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 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 -526.292493965897 -526.29249396589796 1.72812e-15 0 -526.292493965897-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897 -526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 -2.841058209720 -2.8410582097199999 0 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 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 -24.243036046113001 -24.243036046114 2.47516e-13 0 -24.243036046117-24.243036046117-24.243036046117-24.243036046116-24.243036046116-24.243036046116-24.243036046116-24.243036046112-24.243036046112-24.243036046119-24.243036046112-24.243036046112-24.243036046112-24.243036046112-24.243036046113-24.243036046108 -24.243036046114-24.243036046117-24.243036046111-24.243036046114-24.243036046117-24.243036046111-24.243036046114-24.243036046117-24.243036046112-24.243036046113-24.243036046112-24.243036046118ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 -2.838751324071 -2.8387513240710001 0 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 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 8.063992740899 8.0639927408989998 0 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 109583.1142107928 109583.1142107928 0 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 654139958.6488144398 654139958.64578938 1.48765e-10 0 654139958.6363644600654139958.6363644600654139958.6363644600654139958.6910301447654139958.6298072338654139958.6298072338654139958.6457893848654139958.7008761168654139958.7168998718654139958.6441922188654139958.6683924198654139958.6683924198654139958.6648449898654139958.6648449898654139958.6597583294654139958.6866143942 654139958.5943349600654139958.6713638306654139958.6431932449654139958.5943349600654139958.6448845863654139958.6431932449654139958.5484765768654139958.6568555832654139958.6219277382654139958.6671534780654139958.6753875017654139958.7034195662ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 -2.8616551247 -2.8616551246999999 0 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 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 -0.1875976021 -0.18759760210000001 0 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 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 -525.7615443522 -525.76154435219996 0 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 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 -37.642908568791 -37.642908568791 0 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 -37.642908568791-37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 0.0493502097 0.049350209700000001 8.30797e-08 0 0.04935020970.04935020970.04935020970.04935020950.04935020950.04935020950.04935020950.04935020970.04935020560.04935020880.04935020990.04935020990.04935020990.04935020990.04935020980.0493502070 0.04935020580.04935021130.04935021200.04935020580.04935021130.04935021200.04935020870.04935021130.04935020950.04935020700.04935021040.0493502086ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 -37.747721651890 -37.747721651889997 2.65411e-14 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890 -37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 -37.728835366125 -37.728835366124997 0 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 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 -13.923782735900 -13.9237827359 0 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 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 -5.360945665362 -5.3609456653620002 0 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 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 -6.841350380260 -6.8413503802599998 0 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 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 -6.886838336582 -6.8868383365819996 0 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 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 21.5230740778 21.521974835799998 0.000389479 0 21.529911285021.529911285021.529911285021.520941056921.520941056921.520941056921.520941056921.521974835821.520286020521.524600519121.520408284921.520408284921.520408284921.520408284921.525509454321.5303572031 21.521031046421.522996514621.521435296221.521031046421.522996514621.521435296221.523306110221.522996514621.523278790021.524681418821.523659528021.5214073036ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 4.0e-05 1226.0146900935 1226.0122061256 2.41415e-05 0 1226.01193926081226.01193926081226.01193926081226.00960299371226.00960299371226.00960299371226.00960299371226.03271715481226.03994871181226.01955459871226.04180391201226.04180391201226.04180391201226.04180391201226.01220612561225.9914170624 1226.00334155451226.03401106101226.01694350511226.00334155451226.03401106101226.01694350511226.00984116101226.03401106101226.00836314971226.01561798121226.01750719421226.0115366609ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 2.0e-07 2.5421529413 2.5421529373 1.61556e-07 0 2.54215294452.54215294452.54215294452.54215309252.54215252662.54215287012.54215286352.54215299932.54215286392.54215299312.54215293732.54215293732.54215308232.54215308232.54215296442.5421529065 2.54215314212.54215271792.54215282652.54215314212.54215264882.54215282652.54215273062.54215292042.54215264412.54215286932.54215310572.5421531505ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 0.0006817002 0.0006817002 1.46692e-07 0 0.00068170020.00068170020.00068170020.00068170020.00068170010.00068170020.00068170020.00068170020.00068170020.00068170020.00068170020.00068170020.00068170020.00068170020.00068170010.0006817001 0.00068170020.00068170020.00068170020.00068170020.00068170010.00068170020.00068170020.00068170020.00068170010.00068170010.00068170020.0006817002ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 2055.4453718494 2055.4453937537 1.27429e-07 0 2055.44531920922055.44531920922055.44531920922055.44539375372055.44547326782055.44539375372055.44539375372055.44532884922055.44531652642055.44546287082055.44541119942055.44541119942055.44541178802055.44541178802055.44543660412055.4451318306 2055.44542760132055.44542588152055.44537870292055.44542760132055.44536518082055.44537870292055.44531800372055.44539864802055.44547134652055.44543497082055.44525378852055.4453848728ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 0.9385713054E-01 0.093857130550000001 4.2618e-10 0 0.9385713052E-010.9385713052E-010.9385713052E-010.9385713057E-010.9385713057E-010.9385713057E-010.9385713057E-010.9385713054E-010.9385713055E-010.9385713052E-010.9385713056E-010.9385713056E-010.9385713056E-010.9385713056E-010.9385713051E-010.9385713057E-01 0.9385713054E-010.9385713057E-010.9385713055E-010.9385713054E-010.9385713057E-010.9385713055E-010.9385713053E-010.9385713057E-010.9385713056E-010.9385713052E-010.9385713053E-010.9385713056E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 -5.362932801634 -5.3629328016339999 0 0 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 -5.362932801634 -5.3629328016339999 0 0 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 -14.882766372379 -14.882766372379001 0 0 -14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379 -14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 -5.352864657647 -5.3528646576470003 0 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 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 -5.363886120380 -5.3638861203800001 0 0 -5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380 -5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 -5.82072731467941 -5.8207273146794103 1.67848e-15 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942-5.82072731467942-5.82072731467941-5.82072731467942-5.82072731467941-5.82072731467941-5.82072731467941 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 -5.82159061359821 -5.8215906135982003 1.67823e-15 0 -5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820 -5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 1.83327e-15 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 1.83327e-15 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 -5.81281420275335 -5.8128142027533496 1.68076e-15 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 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685 -8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686 -8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686 -8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 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 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 -0.71042952969308004 -0.71042952969308004 1.40647e-14 0 -0.71042952969309-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969307 -0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969309-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 -131.08636939008761 -131.08636939008775 1.3009e-15 0 -131.08636939008787-131.08636939008770-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008778-131.08636939008775-131.08636939008775-131.08636939008761-131.08636939008761-131.08636939008778-131.08636939008761-131.08636939008784-131.08636939008775-131.08636939008781 -131.08636939008781-131.08636939008775-131.08636939008778-131.08636939008770-131.08636939008764-131.08636939008758-131.08636939008770-131.08636939008775-131.08636939008764-131.08636939008781-131.08636939008761-131.08636939008778DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 -131.07999691054360 -131.07999691054357 4.33654e-16 0 -131.07999691054354-131.07999691054357-131.07999691054354-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054363-131.07999691054354-131.07999691054351-131.07999691054357-131.07999691054351-131.07999691054354-131.07999691054360-131.07999691054354 -131.07999691054354-131.07999691054357-131.07999691054357-131.07999691054363-131.07999691054357-131.07999691054357-131.07999691054363-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054354-131.07999691054357DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 -131.07520911566399 -131.07520911566399 4.3367e-16 0 -131.07520911566399-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566405-131.07520911566399-131.07520911566405-131.07520911566405-131.07520911566399 -131.07520911566402-131.07520911566399-131.07520911566402-131.07520911566405-131.07520911566397-131.07520911566397-131.07520911566405-131.07520911566399-131.07520911566394-131.07520911566397-131.07520911566399-131.07520911566402DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 -131.07520911521166 -131.07520911521172 6.50505e-16 0 -131.07520911521172-131.07520911521175-131.07520911521172-131.07520911521169-131.07520911521175-131.07520911521169-131.07520911521172-131.07520911521169-131.07520911521172-131.07520911521172-131.07520911521175-131.07520911521175-131.07520911521175-131.07520911521172-131.07520911521175-131.07520911521178 -131.07520911521175-131.07520911521178-131.07520911521178-131.07520911521172-131.07520911521166-131.07520911521169-131.07520911521172-131.07520911521178-131.07520911521169-131.07520911521163-131.07520911521175-131.07520911521178DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 -131.08636939008761 -131.08636939008775 1.3009e-15 0 -131.08636939008787-131.08636939008770-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008781-131.08636939008775-131.08636939008775-131.08636939008761-131.08636939008761-131.08636939008778-131.08636939008761-131.08636939008784-131.08636939008775-131.08636939008781 -131.08636939008781-131.08636939008775-131.08636939008778-131.08636939008770-131.08636939008764-131.08636939008758-131.08636939008770-131.08636939008775-131.08636939008764-131.08636939008781-131.08636939008761-131.08636939008778DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 -4.86560729572791 -4.8656072957279104 2.19051e-15 0 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572790-4.86560729572790-4.86560729572791 -4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 -4.83731808711857 -4.8373180871185699 0 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 -10.063582034753917 -10.06358203475393 8.82567e-16 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392 -10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.23499952947293 0.23499952947293001 0 0 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 -3.91584441338064 -3.9158444133806398 7.59836e-15 0 -3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338064-3.91584441338065-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061 -3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338064-3.91584441338061DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 -13.76936383448730 -13.769363834487301 7.74047e-16 0 -13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448730-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448730-13.76936383448729-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 -13.76786043591555 -13.76786043591555 6.4511e-16 0 -13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555 -13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 -5.76250962732554 -5.7625096273255396 1.84957e-15 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 -5.75087368892706 -5.7508736889270704 1.85331e-15 0 -5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706 -5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 -5.75463060809440 -5.7546306080944003 0 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 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 -5.75087369849484 -5.7508736984948596 8.80321e-15 0 -5.75087369849484-5.75087369849485-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849486-5.75087369849487-5.75087369849485-5.75087369849483-5.75087369849482-5.75087369849483-5.75087369849485-5.75087369849485-5.75087369849485 -5.75087369849489-5.75087369849489-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849490-5.75087369849489-5.75087369849489-5.75087369849485-5.75087369849486-5.75087369849485DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 -5.75463063389089 -5.7546306338909803 1.57428e-14 0 -5.75463063389100-5.75463063389098-5.75463063389100-5.75463063389094-5.75463063389099-5.75463063389094-5.75463063389099-5.75463063389092-5.75463063389101-5.75463063389095-5.75463063389104-5.75463063389089-5.75463063389104-5.75463063389094-5.75463063389096-5.75463063389097 -5.75463063389097-5.75463063389099-5.75463063389094-5.75463063389097-5.75463063389096-5.75463063389093-5.75463063389099-5.75463063389099-5.75463063389101-5.75463063389102-5.75463063389100-5.75463063389100DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 -5.7581776065727297 -5.7581776065727102 5.24438e-15 0 -5.75817760657273-5.75817760657272-5.75817760657273-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657273-5.75817760657273-5.75817760657273-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657270-5.75817760657273 -5.75817760657271-5.75817760657271-5.75817760657272-5.75817760657270-5.75817760657271-5.75817760657269-5.75817760657270-5.75817760657271-5.75817760657271-5.75817760657270-5.75817760657274-5.75817760657271DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 -5.60300975790435 -5.6030097579043501 3.4874e-15 0 -5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790437-5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790435 -5.60300975790435-5.60300975790437-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790436-5.60300975790434-5.60300975790437-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 -5.74238713882779 -5.7423871388277901 3.55742e-15 0 -5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882780-5.74238713882778-5.74238713882780-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882777-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882778 -5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 -5.71482283252281 -5.7148228325228096 3.41917e-15 0 -5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252280 -5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 -5.72519022607777 -5.7251902260777801 3.56811e-15 0 -5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607776-5.72519022607778-5.72519022607776-5.72519022607777-5.72519022607777-5.72519022607779-5.72519022607777-5.72519022607776-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607776 -5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607777DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 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 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 0 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 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 -5.75087391751536 -5.7508739175153698 1.69887e-15 0 -5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537 -5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 -5.04980895105760 -5.0498089510576003 2.1106e-15 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 0 -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 -5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 -5.75463073188988 -5.7546307318898799 1.69776e-15 0 -5.75463073188987-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988 -5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 -130.55701145714866 -130.55701145714869 1.08848e-15 0 -130.55701145714872-130.55701145714869-130.55701145714877-130.55701145714866-130.55701145714877-130.55701145714869-130.55701145714872-130.55701145714863-130.55701145714869-130.55701145714855-130.55701145714863-130.55701145714860-130.55701145714866-130.55701145714872-130.55701145714877-130.55701145714872 -130.55701145714875-130.55701145714872-130.55701145714872-130.55701145714866-130.55701145714863-130.55701145714858-130.55701145714869-130.55701145714872-130.55701145714860-130.55701145714875-130.55701145714866-130.55701145714872DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 -130.54671503307517 -130.546715033075 2.61256e-15 0 -130.54671503307500-130.54671503307520-130.54671503307500-130.54671503307523-130.54671503307492-130.54671503307526-130.54671503307497-130.54671503307495-130.54671503307495-130.54671503307517-130.54671503307526-130.54671503307483-130.54671503307526-130.54671503307497-130.54671503307495-130.54671503307497 -130.54671503307503-130.54671503307497-130.54671503307495-130.54671503307526-130.54671503307534-130.54671503307515-130.54671503307517-130.54671503307497-130.54671503307534-130.54671503307497-130.54671503307520-130.54671503307497DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 -130.53135429262704 -130.53135429262693 1.30643e-15 0 -130.53135429262690-130.53135429262699-130.53135429262684-130.53135429262707-130.53135429262687-130.53135429262707-130.53135429262693-130.53135429262693-130.53135429262682-130.53135429262707-130.53135429262704-130.53135429262690-130.53135429262704-130.53135429262693-130.53135429262693-130.53135429262701 -130.53135429262687-130.53135429262682-130.53135429262684-130.53135429262696-130.53135429262696-130.53135429262696-130.53135429262701-130.53135429262682-130.53135429262693-130.53135429262687-130.53135429262710-130.53135429262690DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 -130.55701231386121 -130.55701231386132 1.30617e-15 0 -130.55701231386149-130.55701231386124-130.55701231386143-130.55701231386121-130.55701231386132-130.55701231386124-130.55701231386141-130.55701231386143-130.55701231386138-130.55701231386115-130.55701231386124-130.55701231386132-130.55701231386124-130.55701231386141-130.55701231386146-130.55701231386141 -130.55701231386143-130.55701231386143-130.55701231386138-130.55701231386124-130.55701231386124-130.55701231386121-130.55701231386115-130.55701231386143-130.55701231386124-130.55701231386138-130.55701231386118-130.55701231386138DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 -130.55701145714866 -130.55701145714869 1.08848e-15 0 -130.55701145714872-130.55701145714869-130.55701145714877-130.55701145714866-130.55701145714875-130.55701145714869-130.55701145714875-130.55701145714863-130.55701145714869-130.55701145714855-130.55701145714863-130.55701145714860-130.55701145714866-130.55701145714872-130.55701145714877-130.55701145714872 -130.55701145714875-130.55701145714872-130.55701145714872-130.55701145714866-130.55701145714863-130.55701145714858-130.55701145714869-130.55701145714872-130.55701145714860-130.55701145714875-130.55701145714866-130.55701145714872DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 -131.25337238175840 -131.25337238175848 4.33082e-15 0 -131.25337238175811-131.25337238175837-131.25337238175857-131.25337238175848-131.25337238175865-131.25337238175891-131.25337238175874-131.25337238175842-131.25337238175817-131.25337238175791-131.25337238175868-131.25337238175854-131.25337238175854-131.25337238175848-131.25337238175879-131.25337238175860 -131.25337238175845-131.25337238175848-131.25337238175825-131.25337238175800-131.25337238175885-131.25337238175882-131.25337238175888-131.25337238175834-131.25337238175840-131.25337238175842-131.25337238175860-131.25337238175848DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 -131.26536731088510 -131.26536731088521 1.51565e-15 0 -131.26536731088532-131.26536731088513-131.26536731088527-131.26536731088510-131.26536731088527-131.26536731088504-131.26536731088527-131.26536731088524-131.26536731088518-131.26536731088504-131.26536731088504-131.26536731088521-131.26536731088501-131.26536731088524-131.26536731088527-131.26536731088527 -131.26536731088527-131.26536731088527-131.26536731088527-131.26536731088501-131.26536731088504-131.26536731088507-131.26536731088510-131.26536731088530-131.26536731088507-131.26536731088518-131.26536731088504-131.26536731088524DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 -130.77763673429416 -130.77763673429405 1.08664e-15 0 -130.77763673429402-130.77763673429419-130.77763673429405-130.77763673429419-130.77763673429408-130.77763673429416-130.77763673429411-130.77763673429408-130.77763673429411-130.77763673429402-130.77763673429411-130.77763673429411-130.77763673429405-130.77763673429399-130.77763673429402-130.77763673429402 -130.77763673429399-130.77763673429402-130.77763673429399-130.77763673429405-130.77763673429413-130.77763673429416-130.77763673429411-130.77763673429402-130.77763673429405-130.77763673429411-130.77763673429402-130.77763673429402DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 -131.68099680786898 -131.68099680786889 1.7267e-15 0 -131.68099680786872-131.68099680786904-131.68099680786875-131.68099680786895-131.68099680786878-131.68099680786898-131.68099680786878-131.68099680786895-131.68099680786887-131.68099680786895-131.68099680786898-131.68099680786889-131.68099680786906-131.68099680786872-131.68099680786875-131.68099680786878 -131.68099680786875-131.68099680786875-131.68099680786878-131.68099680786906-131.68099680786898-131.68099680786889-131.68099680786906-131.68099680786875-131.68099680786912-131.68099680786878-131.68099680786892-131.68099680786878DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 -131.33465952358338 -131.33465952358353 1.51485e-15 0 -131.33465952358370-131.33465952358355-131.33465952358367-131.33465952358338-131.33465952358370-131.33465952358350-131.33465952358372-131.33465952358353-131.33465952358350-131.33465952358338-131.33465952358338-131.33465952358353-131.33465952358333-131.33465952358361-131.33465952358370-131.33465952358367 -131.33465952358370-131.33465952358370-131.33465952358372-131.33465952358350-131.33465952358341-131.33465952358344-131.33465952358338-131.33465952358370-131.33465952358341-131.33465952358358-131.33465952358341-131.33465952358367DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 -130.41378146312945 -130.41378146312965 1.74348e-15 0 -130.41378146312968-130.41378146312945-130.41378146312968-130.41378146312948-130.41378146312971-130.41378146312948-130.41378146312968-130.41378146312982-130.41378146312977-130.41378146312945-130.41378146312945-130.41378146312979-130.41378146312945-130.41378146312968-130.41378146312971-130.41378146312968 -130.41378146312974-130.41378146312965-130.41378146312965-130.41378146312942-130.41378146312945-130.41378146312945-130.41378146312942-130.41378146312965-130.41378146312945-130.41378146312971-130.41378146312942-130.41378146312965DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 -130.55609251468937 -130.55609251468942 1.74158e-15 0 -130.55609251468948-130.55609251468925-130.55609251468954-130.55609251468923-130.55609251468957-130.55609251468937-130.55609251468960-130.55609251468942-130.55609251468940-130.55609251468920-130.55609251468934-130.55609251468942-130.55609251468937-130.55609251468942-130.55609251468957-130.55609251468957 -130.55609251468954-130.55609251468945-130.55609251468954-130.55609251468925-130.55609251468931-130.55609251468925-130.55609251468920-130.55609251468945-130.55609251468931-130.55609251468945-130.55609251468931-130.55609251468954DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 -130.41378146312945 -130.41378146312965 1.74348e-15 0 -130.41378146312968-130.41378146312945-130.41378146312968-130.41378146312948-130.41378146312968-130.41378146312948-130.41378146312974-130.41378146312982-130.41378146312977-130.41378146312945-130.41378146312945-130.41378146312979-130.41378146312945-130.41378146312968-130.41378146312971-130.41378146312968 -130.41378146312974-130.41378146312965-130.41378146312965-130.41378146312942-130.41378146312945-130.41378146312945-130.41378146312942-130.41378146312965-130.41378146312945-130.41378146312971-130.41378146312942-130.41378146312965DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 -130.75835628011220 -130.75835628011237 1.52152e-15 0 -130.75835628011242-130.75835628011220-130.75835628011242-130.75835628011222-130.75835628011245-130.75835628011222-130.75835628011242-130.75835628011254-130.75835628011248-130.75835628011220-130.75835628011220-130.75835628011254-130.75835628011220-130.75835628011242-130.75835628011245-130.75835628011242 -130.75835628011248-130.75835628011237-130.75835628011237-130.75835628011217-130.75835628011220-130.75835628011220-130.75835628011217-130.75835628011237-130.75835628011220-130.75835628011245-130.75835628011217-130.75835628011239DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 -130.76542980403056 -130.76542980403013 3.69493e-15 0 -130.76542980403011-130.76542980403048-130.76542980403011-130.76542980403056-130.76542980403008-130.76542980403048-130.76542980403008-130.76542980403013-130.76542980403011-130.76542980403056-130.76542980403050-130.76542980403011-130.76542980403059-130.76542980403002-130.76542980403005-130.76542980403005 -130.76542980403008-130.76542980403002-130.76542980403011-130.76542980403050-130.76542980403056-130.76542980403059-130.76542980403062-130.76542980403002-130.76542980403056-130.76542980403016-130.76542980403048-130.76542980402999DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 -4.06522754234820 -4.0652275423482003 2.62178e-15 0 -4.06522754234819-4.06522754234819-4.06522754234819-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234819 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 -12.22019537967386 -12.220195379673861 7.26812e-16 0 -12.22019537967387-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387 -12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 -12.22019537967386 -12.220195379673861 7.26812e-16 0 -12.22019537967387-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387 -12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 -12.22963138552781 -12.22963138552781 8.71501e-16 0 -12.22963138552780-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552780-12.22963138552780-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552781 -12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552780DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 -130.43511524831297 -130.43511524831308 1.74319e-15 0 -130.43511524831311-130.43511524831294-130.43511524831314-130.43511524831305-130.43511524831311-130.43511524831302-130.43511524831308-130.43511524831308-130.43511524831311-130.43511524831291-130.43511524831294-130.43511524831308-130.43511524831300-130.43511524831311-130.43511524831314-130.43511524831311 -130.43511524831308-130.43511524831308-130.43511524831314-130.43511524831285-130.43511524831297-130.43511524831300-130.43511524831305-130.43511524831308-130.43511524831302-130.43511524831311-130.43511524831300-130.43511524831311DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 -4.06552855730937 -4.0655285573093698 2.40312e-15 0 -4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937 -4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730938DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 -5.75878702495205 -5.7587870249520803 8.63689e-15 0 -5.75878702495205-5.75878702495205-5.75878702495205-5.75878702495210-5.75878702495206-5.75878702495210-5.75878702495206-5.75878702495210-5.75878702495209-5.75878702495204-5.75878702495204-5.75878702495204-5.75878702495204-5.75878702495206-5.75878702495206-5.75878702495206 -5.75878702495211-5.75878702495210-5.75878702495211-5.75878702495211-5.75878702495213-5.75878702495213-5.75878702495211-5.75878702495210-5.75878702495212-5.75878702495208-5.75878702495208-5.75878702495208DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 -0.736767743388E+01 -7.36767743388 0 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+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 -0.736767743388E+01 -7.36767743388 0 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+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 -0.736767743388E+01 -7.36767743388 0 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+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 -0.732003926645E+01 -7.3200392664500002 0 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+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 -0.729721409708E+01 -7.2972140970800004 0 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+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 -0.714137181196E+01 -7.14137181196 0 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+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 -0.170183162315E+03 -170.183162315 0 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+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 -0.211229963864E+00 -0.211229963864 0 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+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 -0.419092358902E+00 -0.41909235890199997 0 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+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 -0.417066334171E+00 -0.41706633417099997 0 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+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 -0.205974024480E+00 -0.20597402447999999 0 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+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 -0.209634929499E+00 -0.20963492949900001 0 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+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 -0.108299222629E+01 -1.08299222629 0 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+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.639901811696E-02 0.0063990181169600001 0 0 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-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-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.183201063777E-01 0.018320106377699999 0 0 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-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-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.427871243040E-01 0.042787124304000002 0 0 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-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-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 -1.35101556757e-05 -1.35101556757e-05 0 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-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 -1.35101556757e-05 -1.35101556757e-05 0 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-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.118778830725E-01 0.0118778830725 0 0 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-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-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0029592597340700002 0.0029592597340700002 0 0 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-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-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.374760458659E-02 0.00374760458659 0 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-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-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.280676726224E-02 0.0028067672622400001 0 0 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-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-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.906352439916E-02 0.0090635243991600001 0 0 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-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-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.801094550498E-02 0.0080109455049800007 0 0 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-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-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.268336530288E-02 0.0026833653028800002 0 0 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-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-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.938701018854E+00 0.93870101885400004 0 0 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+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+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 0.400621469680E+03 400.621469676 1.49767e-11 0 0.400621469680E+030.400621469680E+030.400621469680E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469676E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+03 0.400621469680E+030.400621469675E+030.400621469675E+030.400621469680E+030.400621469675E+030.400621469675E+030.400621469682E+030.400621469675E+030.400621469676E+030.400621469680E+030.400621469676E+030.400621469676E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 0.393987889378E+03 393.98788937400002 1.52289e-11 0 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889374E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+03 0.393987889378E+030.393987889373E+030.393987889373E+030.393987889378E+030.393987889373E+030.393987889373E+030.393987889380E+030.393987889373E+030.393987889374E+030.393987889378E+030.393987889374E+030.393987889374E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.046591311736799999 0.046591311736799999 0 0 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-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-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 -1.03614456435 -1.03614456435 0 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+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 -1.0113891018700001 -1.0113891018700001 0 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+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 -1.0263837188 -1.0263837188 0 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+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 -1.04188113936 -1.04188113936 0 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+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 -0.96264611636700004 -0.96264611636700004 0 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+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.15279914286599999 0.15279914286599999 0 0 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+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+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 -1.04188113933 -1.04188113933 0 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+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 -1.0415155385499999 -1.0415155385499999 0 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+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 0.0030019318123999999 0.0030019318123999999 5.16334e-10 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-02 0.300193181240E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181395E-020.300193181385E-020.300193181224E-020.300193181224E-020.300193181224E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 -0.793833783008E+01 -7.93833783008 0 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+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 -0.417322869047E+01 -4.1732286904700002 0 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+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 -0.417322869047E+01 -4.1732286904700002 0 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+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 -0.379512460146E+01 -3.79512460146 0 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+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 -0.110790662421E+01 -1.10790662421 0 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+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.247694666375E-02 0.0024769466637500001 0 0 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-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-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 -0.146090953012E-03 -0.000146090953012 0 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-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 -0.146091283588E-03 -0.000146091283588 0 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-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 0.757996144597E-04 7.5799614459699997e-05 2.63864e-12 0 0.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144597E-040.757996144596E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144599E-04 0.757996144597E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144598E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.326709021725E-02 0.0032670902172499999 0 0 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-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-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.000000342644949 3.4264494900000001e-07 0 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.016349647995117 0.016349647995117001 5.50455e-13 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117 0.0163496479951170.0163496479951130.0163496479951130.0163496479951170.0163496479951080.0163496479951080.0163496479951170.0163496479951130.0163496479951090.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 -0.0277253995 -0.027725399500000001 0 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 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 -0.0322667243 -0.032266724300000001 0 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 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.000237442973528 0.000237442973528 0 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 -0.610881161775E+00 -0.61088116177499996 0 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+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 -1.244734914782993 -1.2447349147829929 7.13548e-16 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993 -1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 -1.2447346538555231 -1.2447346538555231 1.03465e-14 0 -1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855535-1.244734653855517-1.244734653855535-1.244734653855517-1.244734653855523-1.244734653855523-1.244734653855536-1.244734653855536-1.244734653855525-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519 -1.244734653855519-1.244734653855517-1.244734653855517-1.244734653855536-1.244734653855535-1.244734653855535-1.244734653855536-1.244734653855517-1.244734653855534-1.244734653855524-1.244734653855535-1.244734653855519Fist/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 -1.2459294877174329 -1.2459294877174329 3.45739e-14 0 -1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717419-1.245929487717405-1.245929487717419-1.245929487717419-1.245929487717419-1.245929487717476 -1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717447-1.245929487717405-1.245929487717405-1.245929487717447-1.245929487717476Fist/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 -0.425959838400946 -0.42595983840094598 2.34576e-15 0 -0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946 -0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 -1.023163612537030 -1.02316361253703 0 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 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 -1.023163702783028 -1.023163702783032 2.34379e-14 0 -1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783032-1.023163702783027-1.023163702783032-1.023163702783027-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783033-1.023163702783029-1.023163702783033-1.023163702783028-1.023163702783028-1.023163702783028 -1.023163702783028-1.023163702783056-1.023163702783056-1.023163702783034-1.023163702783037-1.023163702783037-1.023163702783034-1.023163702783056-1.023163702783032-1.023163702783030-1.023163702783034-1.023163702783028Fist/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 -1.084720514104845 -1.084720514104788 3.67031e-13 0 -1.084720514104731-1.084720514104788-1.084720514104731-1.084720514105072-1.084720514105129-1.084720514105072-1.084720514105129-1.084720514105186-1.084720514105186-1.084720514104788-1.084720514104788-1.084720514104731-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514104788 -1.084720514104731-1.084720514104959-1.084720514104959-1.084720514104788-1.084720514105015-1.084720514105015-1.084720514104788-1.084720514104959-1.084720514104788-1.084720514104617-1.084720514105129-1.084720514105015Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 -0.448601140084368 -0.44860114008436802 0 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 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 -0.44554830102055099 -0.44554830102055099 4.0492e-14 0 -0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020534-0.445548301020568-0.445548301020534-0.445548301020568-0.445548301020551-0.445548301020551-0.445548301020534-0.445548301020534-0.445548301020551-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569 -0.445548301020569-0.445548301020568-0.445548301020568-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020568-0.445548301020534-0.445548301020551-0.445548301020534-0.445548301020569Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 -0.448621623307337 -0.44862162330733701 6.6818e-15 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307340 -0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 -15.287642442896628 -15.287642442896628 1.04576e-15 0 -15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896619-15.287642442896630-15.287642442896619-15.287642442896630-15.287642442896644-15.287642442896644-15.287642442896617-15.287642442896617-15.287642442896642-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896628 -15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896628-15.287642442896617-15.287642442896640-15.287642442896615-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 6.596674009793624 6.5966740097936238 5.38561e-16 0 6.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936226.5966740097936246.5966740097936226.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.596674009793624 6.5966740097936246.5966740097936226.5966740097936226.5966740097936246.5966740097936236.5966740097936236.5966740097936246.5966740097936226.5966740097936226.5966740097936266.5966740097936276.596674009793626Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 2.733060249900690 2.7330602499006882 6.49952e-16 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006902.7330602499006882.7330602499006882.7330602499006882.7330602499006882.7330602499006882.733060249900690 2.7330602499006902.7330602499006882.7330602499006882.7330602499006902.7330602499006882.7330602499006882.7330602499006902.7330602499006882.7330602499006882.7330602499006902.7330602499006902.733060249900690Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 -15.287641646632421 -15.287641646632423 5.46119e-15 0 -15.287641646632403-15.287641646632455-15.287641646632419-15.287641646632434-15.287641646632403-15.287641646632459-15.287641646632423-15.287641646632339-15.287641646632343-15.287641646632434-15.287641646632435-15.287641646632371-15.287641646632467-15.287641646632425-15.287641646632403-15.287641646632403 -15.287641646632403-15.287641646632403-15.287641646632419-15.287641646632434-15.287641646632434-15.287641646632459-15.287641646632434-15.287641646632403-15.287641646632434-15.287641646632391-15.287641646632428-15.287641646632430Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 -0.075070707584016 -0.075070707584016003 0 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 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 -0.075069611498002 -0.075069611498001995 0 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 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 -0.010818588952921 -0.010818588952921 0 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 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 -0.002019442612467 -0.0020194426124670001 0 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 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 -0.001005395772078 -0.0010053957720779999 0 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 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 0.11389003560341 0.11389003560341 8.77338e-15 0 0.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.113890035603410 0.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034090.113890035603410Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 -0.211229963864E+00 -0.211229963864 0 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+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 -1.04640393141 -1.04640393141 0 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+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 0.0000000140 1.4e-08 0 0 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 3.6300000000000001e-08 3.6300000000000001e-08 0.00275482 0 0.00000003630.00000003630.00000003630.00000003620.00000003620.00000003620.00000003620.00000003620.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.0000000362 0.00000003630.00000003630.00000003630.00000003630.00000003620.00000003620.00000003630.00000003630.00000003630.00000003620.00000003630.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 5.1399999999999997e-08 5.1399999999999997e-08 0.00194553 0 0.00000005140.00000005140.00000005140.00000005150.00000005150.00000005150.00000005150.00000005150.00000005150.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.0000000514 0.00000005140.00000005150.00000005150.00000005140.00000005150.00000005150.00000005140.00000005150.00000005150.00000005140.00000005140.0000000514Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-14 0.0000000017 1.6999999999999999e-09 0 0 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.045112539846754 0.045112539846754 2.21491e-14 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754 0.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 0.045112873818485999 0.045112873818485999 6.64467e-14 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184880.0451128738184870.0451128738184880.0451128738184870.0451128738184850.0451128738184850.0451128738184860.0451128738184870.0451128738184840.0451128738184870.0451128738184860.0451128738184860.045112873818486 0.0451128738184860.0451128738184880.0451128738184880.0451128738184860.0451128738184880.0451128738184880.0451128738184860.0451128738184880.0451128738184890.0451128738184840.0451128738184870.045112873818486Fist/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 -2.0682219291060728 -2.0682219291060728 2.19444e-13 0 -2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106130-2.068221929106130-2.068221929106016-2.068221929106073-2.068221929105903-2.068221929106073-2.068221929106073-2.068221929106073-2.068221929106016 -2.068221929106016-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106073-2.068221929106073-2.068221929105619-2.068221929106130-2.068221929106187Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0000000326 3.2600000000000001e-08 0 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 -0.386352316921446 -0.386352316921446 2.58624e-15 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446 -0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 -0.386351982869722 -0.386351982869722 7.75873e-15 0 -0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869725-0.386351982869725-0.386351982869721-0.386351982869721-0.386351982869725-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722 -0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869725-0.386351982869721-0.386351982869722Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 -0.38754686934573401 -0.38754686934573401 1.29057e-13 0 -0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345741-0.387546869345762-0.387546869345741-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345734-0.387546869345734-0.387546869345719-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345783 -0.387546869345726-0.387546869345748-0.387546869345748-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345734-0.387546869345748-0.387546869345712-0.387546869345684-0.387546869345734-0.387546869345762Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0000000107 1.07e-08 0.00934579 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000106 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 -0.964925621204285 -0.96492562120428504 1.03552e-15 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285 -0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 -0.964925621217121 -0.964925621217121 1.86394e-14 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217138-0.964925621217138-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121 -0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217139-0.964925621217121-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 -1.0264752856214729 -1.02647528562153 3.87641e-13 0 -1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621700-1.026475285621757-1.026475285621700-1.026475285621757-1.026475285621757-1.026475285621757-1.026475285621473-1.026475285621530-1.026475285621530-1.026475285621530-1.026475285621473-1.026475285621473-1.026475285621302 -1.026475285621473-1.026475285621700-1.026475285621700-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621700-1.026475285621473-1.026475285621132-1.026475285621586-1.026475285621643Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 5.7900000000000002e-08 5.7900000000000002e-08 0.00172712 0 0.00000005790.00000005790.00000005790.00000005800.00000005800.00000005800.00000005800.00000005800.00000005800.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.0000000579 0.00000005790.00000005800.00000005800.00000005790.00000005800.00000005800.00000005790.00000005800.00000005800.00000005790.00000005790.0000000579Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.375664704477E-02 0.0037566470447699999 0 0 0.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-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-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.375555760821E-02 0.0037555576082099998 0 0 0.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-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-02Fist/regtest-1-4/water_atprop_pme.inp
Fist/regtest-1-4/water_atprop_spme.inp 2 1.0e-14 0.374760458659E-02 0.00374760458659 0 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-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-02Fist/regtest-1-4/water_atprop_spme.inp
Fist/regtest-1-4/water_charge_array.inp 2 5.0e-12 -0.00039643674836100002 -0.00039643674836100002 2.52251e-12 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-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-03-0.396436748360E-03-0.396436748360E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748362E-03Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 -0.396497432806E-03 -0.00039649743280699998 2.52198e-12 0 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-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 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-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 -0.00039643668510199999 -0.00039643668510199999 2.52251e-12 0 -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-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03 -0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-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 -0.00039643674836100002 -0.00039643674836100002 2.52251e-12 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-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-03-0.396436748360E-03-0.396436748360E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748362E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 -0.00039649743280699998 -0.00039649743280699998 2.52198e-12 0 -0.396497432806E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432806E-03-0.396497432807E-03-0.396497432806E-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 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 -0.00039643668510199999 -0.00039643668510199999 2.52251e-12 0 -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-03-0.396436685101E-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-03Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 -0.287254064957E+00 -0.28725406495700001 3.48136e-12 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+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+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 -0.286918916536E+00 -0.28691891653599999 3.48542e-12 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+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+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916535E+00-0.286918916537E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 -0.283975150003 -0.283975150003 7.04291e-12 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+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+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150001E+00-0.283975150002E+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 -0.189300330270E-03 -0.00018930033027000001 0 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-03Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 -0.281894421237E-03 -0.00028189442123700002 0 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-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 -0.187969911467E-03 -0.00018796991146700001 0 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-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 -0.146982914564E+02 -14.6982914564 0 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+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 -0.148068455776E+02 -14.806845577600001 0 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+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 -0.147676373113E+02 -14.7676373113 0 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+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.110355972496E+00 0.110355972496 0 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+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+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.239548069118E-01 0.023954806911799999 0 0 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01Fist/regtest-10/nh3-meta-1.inp
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 0.0064611945330999999 0.0064611945330999999 5.10741e-11 0 0.646119453310E-020.646119453297E-020.646119453310E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453321E-020.646119453282E-020.646119453310E-020.646119453282E-020.646119453310E-020.646119453286E-020.646119453291E-02 0.646119453308E-020.646119453317E-020.646119453317E-020.646119453316E-020.646119453313E-020.646119453313E-020.646119453300E-020.646119453317E-020.646119453294E-020.646119453296E-020.646119453289E-020.646119453289E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 0.256487807803E-02 0.00256487807803 3.89875e-12 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-02 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807803E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 0.015294452581499999 0.015294452581499999 6.53831e-12 0 0.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-01 0.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.419276310080E-02 0.0041927631007999998 0 0 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.434526284501E-02 0.0043452628450100002 0 0 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.654998307196E-03 0.00065499830719600003 0 0 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 -0.609208076083E+00 -0.60920807608299998 0 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
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Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 -0.509272888286E+00 -0.50927288828600004 0 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 -0.458244617541E+00 -0.45824461754099999 0 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 -0.505086327342E+00 -0.50508632734199999 0 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+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 -0.448996689945E+00 -0.44899668994500003 0 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+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 -0.505086327342E+00 -0.50508632734199999 0 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+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 -0.492823650978E+00 -0.49282365097800002 0 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+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 -0.495791635301E+00 -0.49579163530100001 0 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+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 -0.494111874054E+00 -0.49411187405399998 0 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+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 -0.484511068410E+00 -0.48451106841000002 0 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+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 -0.470407397710E+00 -0.47040739771000001 0 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+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 -0.215250233163E-04 -2.15250233163e-05 4.64579e-12 0 -0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04 -0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-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 0.113616767819E-02 0.00113616767819 0 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-02 0.113616767819E-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 0.270339895452E-02 0.00270339895452 0 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-02 0.270339895452E-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 0.302410439733E-02 0.0030241043973300002 0 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-02 0.302410439733E-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 0.302410439733E-02 0.0030241043973300002 0 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-02 0.302410439733E-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 0.549027732099E-02 0.0054902773209900002 0 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-02 0.549027732099E-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 -0.468442186412E+01 -4.6844218641199999 0 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+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 -0.463709905128E+01 -4.6370990512799999 0 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+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 -0.463709905128E+01 -4.6370990512799999 0 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+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 -0.484120270229E+01 -4.8412027022900004 0 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+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 -0.506501402353E+01 -5.0650140235299999 0 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+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 -4.9278652447 -4.9278652447000004 0 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 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 -0.1961397953 -0.19613979640000001 3.10493e-07 0 -0.1961398050-0.1961398024-0.1961398035-0.1961397687-0.1961397782-0.1961397661-0.1961398106-0.1961398102-0.1961398167-0.1961397355-0.1961398003-0.1961397772-0.1961397462-0.1961397815-0.1961397931-0.1961397662 -0.1961397810-0.1961398025-0.1961397972-0.1961397964-0.1961397661-0.1961397968-0.1961398056-0.1961398025-0.1961398360-0.1961397926-0.1961397942-0.1961397897Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 -0.19517552769999999 -0.19517255210000001 1.55647e-05 0 -0.1951725521-0.1951725451-0.1951725304-0.1951755694-0.1951727277-0.1951755899-0.1951723788-0.1951728831-0.1951725220-0.1951755875-0.1951723153-0.1951755605-0.1951755536-0.1951723652-0.1951755489-0.1951755723 -0.1951755597-0.1951724995-0.1951723923-0.1951724215-0.1951755518-0.1951723893-0.1951728555-0.1951724995-0.1951728192-0.1951723595-0.1951724602-0.1951755600Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.1617110873 0.1617110873 0 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.163326996014E-02 0.00163326996014 0 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-02 0.163326996014E-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 -0.321706670827E+00 -0.321706670827 0 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+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.168535489010E-02 0.0016853548901 0 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-02 0.168535489010E-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 0.000337730329915 0.000337730329915 0 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 0.0044422066059699996 0.0044422066059699996 4.05204e-10 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-02 0.444220660597E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660417E-020.444220660422E-020.444220660599E-020.444220660599E-020.444220660599E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 -0.582242994901E+00 -0.58224299490099996 0 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+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.433855168086E+00 0.433855168086 0 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+00 0.433855168086E+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 0.1229559807 0.12295598069999999 0 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0119785072 0.0119785072 0 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0000039863 3.9863000000000003e-06 0 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 -0.448911308961E+00 -0.44891130896100001 0 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+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 -0.614486476805E+00 -0.61448647680500001 0 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+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 -0.551955955308E+00 -0.55195595530800001 0 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+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 -0.558215902527E+00 -0.55821590252700004 0 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+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 -0.546765909699E+00 -0.54676590969899996 0 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+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 -0.558873806830E+00 -0.55887380682999999 0 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+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 -0.448319509376E+00 -0.44831950937600001 0 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+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 -1.68009364663 -1.6800936482 3.05935e-09 0 -0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009365195E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009364820E+01 -0.168009364820E+01-0.168009364692E+01-0.168009364692E+01-0.168009364820E+01-0.168009364692E+01-0.168009364692E+01-0.168009364820E+01-0.168009364692E+01-0.168009364598E+01-0.168009364973E+01-0.168009365195E+01-0.168009365195E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 -1.68087079556 -1.6808707977799999 2.87351e-09 0 -0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087080078E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087079778E+01 -0.168087079778E+01-0.168087079600E+01-0.168087079600E+01-0.168087079778E+01-0.168087079600E+01-0.168087079600E+01-0.168087079778E+01-0.168087079600E+01-0.168087079487E+01-0.168087079968E+01-0.168087080078E+01-0.168087080078E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 -0.138093943980071 -0.13809394398007099 0 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 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 3.217393655177664 3.2173936551776641 0 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 2.580760859555949 2.5807608595559488 0 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 -0.153983716098E-01 -0.0153983716098 0 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-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 -0.306067373566E-01 -0.030606737356600001 0 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-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 -0.146090953012E-03 -0.000146090953012 0 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-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 0.705966204146E-03 0.00070596620414599995 0 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-03 0.705966204146E-030.705966204146E-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 0.125671951245E-02 0.0012567195124500001 0 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-02 0.125671951245E-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 0.313590831335E-02 0.0031359083133500002 0 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-02 0.313590831335E-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 -0.00015041643107799999 -0.00015041643107799999 6.64812e-12 0 -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-03-0.150416431078E-03 -0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.237036295788E-02 0.0023703629578800001 0 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-02 0.237036295788E-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 -0.145189973904E-03 -0.000145189973904 6.88762e-12 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-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03 -0.145189973904E-03-0.145189973904E-03-0.145189973904E-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-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.385661810330E-02 0.0038566181033000001 0 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-02 0.385661810330E-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 -0.151680542408E-03 -0.00015168054240800001 0 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-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.113447756830E-02 0.0011344775683 0 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-02 0.113447756830E-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 -6.4367113013499999 -6.4367113013499999 1.32521e-09 0 -0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671130873E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130135E+01 -0.643671130135E+01-0.643671129695E+01-0.643671129695E+01-0.643671130135E+01-0.643671129695E+01-0.643671129695E+01-0.643671130135E+01-0.643671129695E+01-0.643671129828E+01-0.643671130898E+01-0.643671130873E+01-0.643671130873E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 1.344430914415782 1.344430914415782 0 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 1.351188670996930 1.3511886709969301 0 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 -0.323317211983553 -0.32331721198355301 0 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 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.036554090374405 0.036554090374404997 0 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.050504879801888 0.050504879801888003 0 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 -0.105177118522E+02 -10.5177118522 0 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+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 -2.7222286209 -2.7222286209000002 0 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 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 -3.230293212724743 -3.2302932127247428 4.12429e-16 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 -3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 1.313453412771051 1.313453412771052 6.76216e-16 0 1.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771052 1.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 -3.667038449883563 -3.6670384498835631 2.42206e-16 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 -3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 -3.667038449883563 -3.6670384498835631 2.42206e-16 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 -3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 -3.230293212724743 -3.2302932127247428 4.12429e-16 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 -3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.015367750775911 0.015367750775911 0 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 -0.170032262039E+00 -0.17003226203899999 0 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+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 -0.178882251343E+00 -0.17888225134300001 0 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+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 -0.170320310331E+00 -0.17032031033100001 1.17425e-11 0 -0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310333E+00 -0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310331E+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 -0.169562375558E+00 -0.16956237555799999 0 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+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 -0.174623742212E+00 -0.174623742212 0 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+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 -0.911636536623E-06 -9.11636536623e-07 0 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-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.734695738723E+00 0.73469573872299998 0 0 0.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+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+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 3.691532536434223 3.6915325364342229 0 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.003534941656640 0.00353494165664 0 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 17.200199874623529 17.200199874623522 8.26203e-16 0 17.20019987462352917.20019987462351117.20019987462352917.20019987462351517.20019987462352917.20019987462351117.20019987462352917.20019987462352217.20019987462352217.20019987462351117.20019987462351117.20019987462352217.20019987462350717.20019987462353217.20019987462352917.200199874623529 17.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351517.20019987462351517.20019987462351117.20019987462352917.20019987462351117.20019987462351817.20019987462351117.200199874623529Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 -0.465672945738E-02 -0.0046567294573800003 0 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-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 -0.146726946152E-02 -0.0014672694615199999 0 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-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 -0.465541396806E-02 -0.00465541396806 0 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-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 -0.466434098306E-02 -0.00466434098306 0 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-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.260815657919E-02 0.0026081565791900001 0 0 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-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-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 -0.000190599068492 -0.000190599068492 0 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-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 -0.339349055640E-03 -0.00033934905564000001 0 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-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.980940093151E-02 0.0098094009315100004 0 0 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-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-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 -0.0075284445289499997 -0.0075284445288800001 5.31318e-11 0 -0.752844452928E-02-0.752844452870E-02-0.752844452909E-02-0.752844452857E-02-0.752844452888E-02-0.752844452883E-02-0.752844452861E-02-0.752844452927E-02-0.752844452903E-02-0.752844452870E-02-0.752844452876E-02-0.752844452902E-02-0.752844452887E-02-0.752844452892E-02-0.752844452876E-02-0.752844452867E-02 -0.752844452924E-02-0.752844452870E-02-0.752844452874E-02-0.752844452909E-02-0.752844452892E-02-0.752844452893E-02-0.752844452926E-02-0.752844452870E-02-0.752844452908E-02-0.752844452890E-02-0.752844452913E-02-0.752844452869E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 -0.0087614863493099999 -0.0087614863501499999 2.8534e-10 0 -0.876148635003E-02-0.876148634862E-02-0.876148634987E-02-0.876148635096E-02-0.876148635154E-02-0.876148635001E-02-0.876148635075E-02-0.876148635132E-02-0.876148634907E-02-0.876148635087E-02-0.876148635042E-02-0.876148634938E-02-0.876148634912E-02-0.876148635015E-02-0.876148635027E-02-0.876148634873E-02 -0.876148634810E-02-0.876148635061E-02-0.876148634935E-02-0.876148634765E-02-0.876148635099E-02-0.876148635057E-02-0.876148634853E-02-0.876148635061E-02-0.876148634898E-02-0.876148635069E-02-0.876148635026E-02-0.876148635010E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 -0.0098079474489199993 -0.0098079474489100003 4.07825e-12 0 -0.980794744890E-02-0.980794744892E-02-0.980794744893E-02-0.980794744891E-02-0.980794744894E-02-0.980794744889E-02-0.980794744890E-02-0.980794744892E-02-0.980794744889E-02-0.980794744889E-02-0.980794744891E-02-0.980794744892E-02-0.980794744891E-02-0.980794744893E-02-0.980794744891E-02-0.980794744893E-02 -0.980794744895E-02-0.980794744889E-02-0.980794744889E-02-0.980794744894E-02-0.980794744890E-02-0.980794744891E-02-0.980794744895E-02-0.980794744889E-02-0.980794744894E-02-0.980794744893E-02-0.980794744890E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 -0.827793953456E-02 -0.0082779395345600002 2.41602e-12 0 -0.827793953456E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953458E-02-0.827793953455E-02-0.827793953458E-02-0.827793953456E-02-0.827793953457E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953457E-02-0.827793953457E-02-0.827793953458E-02 -0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 -0.0097527193334199999 -0.0097527193334300006 3.0761e-12 0 -0.975271933343E-02-0.975271933341E-02-0.975271933343E-02-0.975271933344E-02-0.975271933345E-02-0.975271933344E-02-0.975271933345E-02-0.975271933343E-02-0.975271933344E-02-0.975271933342E-02-0.975271933343E-02-0.975271933340E-02-0.975271933344E-02-0.975271933342E-02-0.975271933341E-02-0.975271933342E-02 -0.975271933340E-02-0.975271933344E-02-0.975271933344E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933340E-02-0.975271933344E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 -0.614523994245E+00 -0.61452399424500004 0 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+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 -0.597314905695E+00 -0.59731490569500001 0 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+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 -0.588376552563E+00 -0.58837655256300003 0 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+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 -0.601709162862E+00 -0.60170916286200005 0 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+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 -0.617383381810E+00 -0.61738338180999996 0 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+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 -0.614523994245E+00 -0.61452399424500004 0 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+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 -0.611544181350E+00 -0.61154418134999999 0 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+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 -0.611545021294E+00 -0.61154502129400001 0 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+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 -0.605273198468E+00 -0.60527319846799998 0 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+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 -0.624623885392E+00 -0.62462388539199998 0 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+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 -8.0220274432699995E-05 -8.0220274432600005e-05 1.24645e-12 0 -0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-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 -0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 -0.452324222648E-02 -0.0045232422264799999 0 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-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 -0.629346529701E+00 -0.62934652970100002 0 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+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 -0.600749554011E+00 -0.60074955401100005 0 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+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 -0.58993480332299997 -0.58993480332299997 1.69507e-12 0 -0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+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+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+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 -0.595881653299E+00 -0.595881653299 0 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+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 -0.608953026888E+00 -0.60895302688800002 0 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+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 -0.611543935804E+00 -0.61154393580400002 0 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+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 1.9802000000000001e-06 1.9804000000000001e-06 0.00151485 0 0.00000197820.00000198240.00000197810.00000198210.00000197820.00000198340.00000197850.00000198040.00000198030.00000198170.00000198130.00000198080.00000198260.00000197840.00000197840.0000019784 0.00000197820.00000197840.00000197840.00000198180.00000198240.00000198320.00000198180.00000197840.00000198180.00000197990.00000198300.0000019777Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.00000157 1.57e-06 0 0 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 -0.917699614533378 -0.91769961453337801 1.08881e-15 0 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378 -0.917699614533378-0.917699614533377-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 -0.911029622425E+01 -9.1102962242499999 0 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+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.119421504330E+02 11.942150433 0 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+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+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.119421504330E+02 11.942150433 0 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+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+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 -7.7442661855899999 -7.7442661855899999 7.17951e-10 0 -0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618540E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618559E+01 -0.774426618559E+01-0.774426618844E+01-0.774426618844E+01-0.774426618559E+01-0.774426618844E+01-0.774426618844E+01-0.774426618559E+01-0.774426618844E+01-0.774426619115E+01-0.774426618698E+01-0.774426618540E+01-0.774426618540E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 -6.42809999235 -6.42809999235 7.52944e-10 0 -0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809999568E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999235E+01 -0.642809999235E+01-0.642809998771E+01-0.642809998771E+01-0.642809999235E+01-0.642809998771E+01-0.642809998771E+01-0.642809999235E+01-0.642809998771E+01-0.642809998910E+01-0.642809999719E+01-0.642809999568E+01-0.642809999568E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 -0.3582893449 -0.35654603039999999 5.04844e-06 0 -0.3565454300-0.3565454300-0.3565454300-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565454300-0.3565460304-0.3565460304-0.3565460304-0.3565460304-0.3565460304-0.3565442304 -0.3565454300-0.3565470068-0.3565470068-0.3565454300-0.3565470068-0.3565470068-0.3565454300-0.3565470068-0.3565452460 -0.3565467014-0.3565467014Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 -0.848001875280E+01 -8.4800187527999995 0 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+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 -0.754271873807E+02 -75.427187380700005 0 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+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 -0.1185300850 -0.11853008499999999 0 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 -0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 -0.1257394724 -0.1257394724 0 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 -0.1257394724-0.1257394724Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 -0.1185300854 -0.1185300854 0 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 -0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 -0.292077327941E+01 -2.9207732794100001 0 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+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 -0.281518554272E+03 -281.51855427200002 0 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+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 -0.281494799779E+03 -281.494799779 0 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+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 -0.0001787063 -0.00017870629999999999 0 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 -0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.165412608009751 0.16541260800975099 0 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 0.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 -0.409714991820E+01 -4.0971499182000004 0 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+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 -0.409677836585E+01 -4.0967783658499997 0 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+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 -0.089118611086518 -0.089118611086518001 0 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 -0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 2.935980450547099 2.935980450547099 0 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 2.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.008731955712438 0.0087319557124380005 0 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 0.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.000003641354401 3.6413544010000001e-06 0 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 0.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.112600280917E-01 0.0112600280917 0 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01 0.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 -0.609069034682E+00 -0.60906903468200002 0 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+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 -0.612567635316 -0.612567635316 1.63244e-12 0 -0.612567635316E+00-0.612567635317E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00 -0.612567635316E+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+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 -0.609068776607E+00 -0.60906877660699998 0 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+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 -0.61256754941299996 -0.61256754941299996 1.63244e-12 0 -0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00 -0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00 -0.612567549412E+00-0.612567549413E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 -14.0002460043 -14.000246004299999 0 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 -14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 -0.141634971034E+02 -14.163497103399999 0 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+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 -14.5034022524 -14.503402252400001 0 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 -14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 -14.5520435455 -14.5520435455 0 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 -14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 -14.5662767168 -14.566276716799999 0 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 -14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 -0.145636857875E+02 -14.563685787500001 0 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+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 -0.0007023080 -0.00070230800000000001 0 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 -0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 -0.0034700359 -0.0034700359000000001 0 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 -0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 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 -0.170754712777E-03 -0.00017075471277700001 0 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 -0.170754712777E-03 -0.00017075471277700001 0 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 -0.170754712777E-03 -0.00017075471277700001 0 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 -0.170754712777E-03 -0.00017075471277700001 0 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 -0.573500908078E+00 -0.57350090807800003 0 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 0.00104137484729 0.0010431261392400001 0.0241671 0 0.104312613924E-020.104312613924E-020.104312613924E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.104312613924E-020.106833548552E-020.106833548552E-020.106833548552E-020.106833548552E-020.106833548552E-020.102277945175E-02 0.104312613924E-020.103812992278E-020.103812992278E-020.104312613924E-020.103812992278E-020.103812992278E-020.104348759338E-020.103812992278E-020.104899463208E-020.104696205643E-02 Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.160734238008E-02 0.0016073423800799999 0 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-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-02 Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.200251478411E-03 0.000200251478411 0 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-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-03 Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 0.232271778520E-03 0.00023227177852 4.30524e-12 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-03 0.232271778520E-030.232271778519E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778519E-03 Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 0.769155421056E-03 0.00076915542105599995 0 0 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-03 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-03 Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 -0.188181595734E+00 -0.18818159573400001 0 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 -0.161228239673E+00 -0.16122823967300001 0 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 0.146699955633E+00 0.14669995563300001 0 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+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+00 Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.334467445119E-01 0.033446744511900002 0 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-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-01 Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 0.00080042617086399995 0.00080042617086399995 3.74799e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 0.00080042617086399995 0.00080042617086399995 3.74799e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.00081393113312400005 0.00081393113312400005 6.14304e-12 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03 0.813931133124E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133127E-030.813931133124E-030.813931133119E-03 Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.813931133125E-03 0.00081393113312500001 3.6858e-12 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-03 0.813931133125E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133127E-030.813931133125E-030.813931133122E-03 Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0064638931085700003 0.0064638931085700003 3.91405e-10 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-02 0.646389310857E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389311106E-020.646389311110E-020.646389310837E-02 Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0064656266809200004 0.0064656266809200004 3.92847e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 0.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668346E-020.646562668072E-02 Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0124972876295 0.0124972876295 3.44075e-10 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-01 0.124972876295E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876336E-010.124972876338E-010.124972876291E-01 Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 0.0087716206527799993 0.0087716206527799993 4.19535e-10 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-02 0.877162065278E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065629E-020.877162065646E-020.877162065248E-02 Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 0.00171895688846 0.00171895688846 1.84996e-09 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-02 0.171895688846E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688589E-020.171895688528E-020.171895688834E-02 Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.017674386846599999 0.017674386847000002 2.82897e-11 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-01 0.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868466E-010.176743868472E-01 Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0039278397253399997 0.0039278397253399997 1.32388e-10 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972519E-02 0.392783972534E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972586E-020.392783972531E-020.392783972490E-02 Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 -0.734794690516E-02 -0.0073479469051600001 0 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 0.379102174525E-01 0.037910217452499999 0 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-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-01 Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 -25.423499443424980 -25.423499443424976 4.19224e-16 0 -25.423499443424976-25.423499443424983-25.423499443424969-25.423499443424980-25.423499443424983-25.423499443424976-25.423499443424980-25.423499443424980-25.423499443424980-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424969-25.423499443424969-25.423499443424976-25.423499443424973 -25.423499443424976-25.423499443424976-25.423499443424980-25.423499443424966-25.423499443424976-25.423499443424973-25.423499443424966-25.423499443424976-25.423499443424969-25.423499443424969 Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 -0.110975214201E+01 -1.1097521420100001 0 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 -0.785339124023E-02 -0.0078533912402300003 0 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 0.110355972496E+00 0.110355972496 0 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+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 0.103662033913E+00 0.103662033913 0 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+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+00 Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.709668226001E-03 0.00070966822600100003 0 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-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-03 Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 0.0095586840152099995 0.0095586840152200002 1.04624e-12 0 0.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-02 0.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401523E-020.955868401522E-02 Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.116427166940E-01 0.011642716694000001 0 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-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-01 Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 0.014663352649999999 0.014663352651299999 2.31871e-10 0 0.146633526500E-010.146633526504E-010.146633526500E-010.146633526479E-010.146633526488E-010.146633526479E-010.146633526488E-010.146633526496E-010.146633526533E-010.146633526483E-010.146633526535E-010.146633526536E-010.146633526535E-010.146633526508E-010.146633526492E-010.146633526488E-01 0.146633526522E-010.146633526526E-010.146633526526E-010.146633526513E-010.146633526526E-010.146633526526E-010.146633526513E-010.146633526526E-010.146633526540E-010.146633526511E-01 Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0010863072 0.0010863072 0 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.276479131856E-02 0.0027647913185599999 0 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-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-02 Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.503664372190E-02 0.0050366437219000002 0 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-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-02 Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 -0.0000637288 -6.3728799999999999e-05 0 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 -0.0000637306 -6.3730600000000003e-05 0 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 -0.0061030813 -0.0061030813000000003 0 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 -0.0061030820 -0.0061030820000000001 0 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 0.347129306924E-01 0.034712930692400001 2.88087e-12 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-01 0.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-01 Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.5616272352 0.56162723520000002 0 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 1503.8296069999999 1503.828395 3.44055e-06 0 1503.8252591503.8292611503.8264201503.8258571503.8265261503.8232211503.830932 1503.8238091503.8283951503.8305421503.8306061503.8286901503.8321651503.833260 1503.8277601503.8281441503.8307081503.8257601503.8265541503.8248811503.8329661503.8281441503.8292751503.8301921503.8294941503.831835Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 1721.1518249999999 1721.1518269999999 7.55308e-09 0 1721.1518351721.1518261721.1518331721.1518351721.1518321721.1518401721.151823 1721.1518381721.1518291721.1518251721.1518241721.1518261721.1518201721.151818 1721.1518301721.1518281721.1518241721.1518351721.1518331721.1518361721.1518171721.1518281721.1518271721.1518251721.1518261721.151820Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 1434.154489 1434.154489 0 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 1720.504999 1720.504999 0 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 1434.156631 1434.1566310000001 0 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 1720.504985 1720.504985 0 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 1720.506967 1720.506967 0 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.005710 0.0057099999999999998 0 0 0.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 1736.710173 1736.7101729999999 0 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 -37.593284 -37.593283999999997 0 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 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 1736.710173 1736.7101729999999 0 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_mode_sel.inp 18 2.0e-05 3370.3251460000001 0.999947 2 3370.3298193370.3251463370.3298193370.3251463370.3298193370.3251463370.329819 3370.3251463370.3251460.1791783370.3251463370.3298193370.3298193370.329819 3370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3298193370.3251460.1876113370.3251463370.329819Fist/regtest-5-vib/wat_mode_sel.inp
Fist/regtest-5-vib/wat_mode_sel_range.inp 18 7.0e-08 7.1623150000000004 241.48 14 7.1623151736.7185347.1623151736.7185347.1623151736.7185347.162315 1736.7185341736.7185340.4609881736.7185347.1623157.1623157.162315 7.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185347.1623151736.71853427.6855501736.7185347.162315Fist/regtest-5-vib/wat_mode_sel_range.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 -0.170754712778E-03 -0.00017075471277799999 0 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-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 -0.170754712778E-03 -0.00017075471277799999 0 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-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 -0.464085736111E+01 -4.6408573611100001 0 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+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.130398739829E+02 13.0398739829 0 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+02 0.130398739829E+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 -123.353543684 -123.353543684 0 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+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 -125.33168188099999 -125.33168188099999 0 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+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 -123.302841454 -123.302841454 0 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+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.10945072437 0.10945072437 2.74096e-11 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00 0.109450724370E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724367E+000.109450724368E+000.109450724370E+000.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.115267385339E+00 0.11526738533899999 0 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+00 0.115267385339E+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 0.115267385339E+00 0.11526738533899999 0 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+00 0.115267385339E+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 -0.211229954170E+00 -0.21122995417000001 0 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+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.737253314905E+00 0.73725331490500001 0 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+00 0.737253314905E+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 -0.857747949868E+02 -85.774794986800003 0 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+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 0.21873884825500001 0.21873884825699999 9.14325e-12 0 0.218738848255E+000.218738848255E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848257E+00 0.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 -0.201482786158E+01 -2.0148278615800002 0 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+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 125.767 125.767 0 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 443.013 443.01299999999998 0 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.183700943310E-02 0.0018370094331 0 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-02 0.183700943310E-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 -0.111390529409E-01 -0.0111390529409 0 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-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 -0.971545611681E+02 -97.154561168100003 0 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+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 -0.611544181350E+00 -0.61154418134999999 0 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+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 -123.353543684 -123.353543684 0 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+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.127003379061E+01 1.2700337906100001 0 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+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+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 -0.343343965527E+01 -3.4334396552699999 0 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+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 -0.441068723056E+01 -4.4106872305599998 0 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+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 -0.168775130786E+01 -1.6877513078599999 0 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+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 -0.759727944846E+01 -7.5972794484600001 0 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+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 -0.441068723056E+01 -4.4106872305599998 0 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+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.184419373617E-01 0.018441937361699998 0 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-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-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 -0.437747928494E+00 -0.43774792849400002 0 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+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 0.0064656266809200004 0.0064656266809200004 3.92847e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 0.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668346E-020.646562668072E-020.646562668072E-020.646562668072E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 0.017674386846599999 0.017674386846899998 2.26316e-11 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-01 0.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868466E-010.176743868472E-010.176743868467E-010.176743868467E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 -0.237349831229E+01 -2.3734983122900002 0 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+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 -0.237349831229E+01 -2.3734983122900002 0 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+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 -0.237349831229E+01 -2.3734983122900002 0 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+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.110355972496E+00 0.110355972496 0 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+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+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 -0.559829150856E-01 -0.0559829150856 0 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-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 -0.576203680700E-01 -0.057620368069999997 0 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-01Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 -0.075739572366600005 -0.075739572366600005 0 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-01Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 -0.561022623398E-02 -0.0056102262339799997 0 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-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 -0.138487875314E-01 -0.0138487875314 0 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-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 -0.507683890563E+02 -50.768389056300002 0 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+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.124331490580E-01 0.012433149058 0 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-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-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.124331490580E-01 0.012433149058 0 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-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-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.123695356882E-03 0.000123695356882 0 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-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-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.111776817045E-02 0.0011177681704499999 0 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.396688628991E-02 0.0039668862899099998 0 0 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 -0.146090953012E-03 -0.000146090953012 0 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-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.367836190353E-03 0.00036783619035299998 0 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 1 1 0 0 1111111111111111 111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 -0.774510363915E+02 -77.451036391499997 0 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 -77.461096471996356 -77.461096471996356 9.72327e-15 0 -77.461096471996342-77.461096471996399-77.461096471996299-77.461096471996385-77.461096471996356-77.461096471996385-77.461096471996328-77.461096471995603-77.461096471995617-77.461096471996385-77.461096471996385-77.461096471995702-77.461096471996413-77.461096471996299-77.461096471996342-77.461096471996342 -77.461096471996342-77.461096471996356-77.461096471996314-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996385-77.461096471996356-77.461096471996470-77.461096471995660-77.461096471996385-77.461096471996356Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 -77.461096471996356 -77.461096471996342 9.53981e-15 0 -77.461096471996342-77.461096471996399-77.461096471996314-77.461096471996385-77.461096471996356-77.461096471996385-77.461096471996314-77.461096471995603-77.461096471995617-77.461096471996385-77.461096471996385-77.461096471995702-77.461096471996399-77.461096471996328-77.461096471996342-77.461096471996342 -77.461096471996342-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996385-77.461096471996413-77.461096471996385-77.461096471996356-77.461096471996470-77.461096471995660-77.461096471996328-77.461096471996328Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 -77.461096471996385 -77.461096471996385 1.10075e-15 0 -77.461096471996385-77.461096471996399-77.461096471996413-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996370-77.461096471996356-77.461096471996342-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996370-77.461096471996385-77.461096471996385-77.461096471996385 -77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996456-77.461096471996385-77.461096471996385-77.461096471996470-77.461096471996385-77.461096471996356-77.461096471996413Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 -77.461096471996257 -77.461096471996257 7.88869e-15 0 -77.461096471996242-77.461096471996413-77.461096471996228-77.461096471996385-77.461096471996242-77.461096471996342-77.461096471996257-77.461096471995674-77.461096471995688-77.461096471996385-77.461096471996385-77.461096471995816-77.461096471996456-77.461096471996257-77.461096471996242-77.461096471996242 -77.461096471996242-77.461096471996242-77.461096471996257-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996385-77.461096471996242-77.461096471996470-77.461096471995646-77.461096471996385-77.461096471996271Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 -77.461096482422832 -77.461096482422818 3.17382e-14 0 -77.461096482422874-77.461096482420373-77.461096482422818-77.461096482420359-77.461096482422874-77.461096482420373-77.461096482422832-77.461096482423628-77.461096482423628-77.461096482420359-77.461096482420359-77.461096482424040-77.461096482420359-77.461096482422832-77.461096482422874-77.461096482422874 -77.461096482422874-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482422874-77.461096482420359-77.461096482424367-77.461096482420359-77.461096482422818Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
Fist/regtest-7-1/UO2-4x4x4-autofit.inp 11 1.0e-12 -948.24095020004961 -948.24095020002778 3.43851e-13 0 -948.240950199979125-948.240950200353836-948.240950199929557-948.240950200039151-948.240950199934559-948.240950200169209-948.240950199970484-948.240950200003226-948.240950200003454-948.240950200304269-948.240950200266980-948.240950200027783-948.240950200267434-948.240950199981398-948.240950200049610-948.240950199921826 -948.240950199964118-948.240950200041880-948.240950200033581-948.240950200007319-948.240950200282214-948.240950200238899-948.240950200019142-948.240950200041880-948.240950199948998-948.240950199950930-948.240950200206498-948.240950200030511Fist/regtest-7-1/UO2-4x4x4-autofit.inp
Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
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Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
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Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 -0.118447611436E+03 -118.447611436 0 0 -0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03 -0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03Fist/regtest-7-1/uo2_shell_npe_2res.inp
Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 -0.118512674801E+03 -118.512674801 0 0 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03Fist/regtest-7-1/uo2_shell_npe_3.inp
Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 -0.118512945670E+03 -118.51294566999999 0 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 -0.118481755547E+03 -118.48175554700001 0 0 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 -0.118483273824E+03 -118.48327382399999 0 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 -0.118480543474E+03 -118.480543474 0 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+03Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 -0.118068236454E+03 -118.068236454 0 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+03Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 -0.118500766505E+03 -118.500766505 0 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+03Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 -0.118264970082E+03 -118.264970082 0 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+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
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Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 -0.118479980258E+03 -118.479980258 0 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+03Fist/regtest-7-1/uo2_shell_npti.inp
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Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 -0.118482304333E+03 -118.482304333 0 0 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 -0.118491617892E+03 -118.49161789199999 0 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+03Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 -0.118452233677E+03 -118.452233677 0 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+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 -0.118456366184E+03 -118.456366184 0 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+03Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 -0.118475372005E+03 -118.475372005 0 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+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 -0.118490839488E+03 -118.49083948800001 0 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+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 -0.118434129293E+03 -118.434129293 0 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+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose.inp 2 1.0e-14 -0.118490839488E+03 -118.49083948800001 0 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+03Fist/regtest-7-1/uo2_shell_nvt_shnose.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 -0.118480159371E+03 -118.480159371 0 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 -77.447361627232752 -77.447361627232738 1.65141e-15 0 -77.447361627232752-77.447361627232610-77.447361627232738-77.447361627232681-77.447361627232752-77.447361627232695-77.447361627232780-77.447361627232851-77.447361627232851-77.447361627232667-77.447361627232709-77.447361627232851-77.447361627232681-77.447361627232766-77.447361627232738-77.447361627232766 -77.447361627232780-77.447361627232738-77.447361627232780-77.447361627232667-77.447361627232681-77.447361627232695-77.447361627232652-77.447361627232738-77.447361627232695 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 -77.423550550309457 -77.423550550309486 3.67094e-15 0 -77.423550550309457-77.423550550309713-77.423550550309486-77.423550550309713-77.423550550309457-77.423550550309727-77.423550550309471-77.423550550309486-77.423550550309514-77.423550550309770-77.423550550309699-77.423550550309457-77.423550550309756-77.423550550309486-77.423550550309486-77.423550550309457 -77.423550550309457-77.423550550309443-77.423550550309457-77.423550550309727-77.423550550309756-77.423550550309713-77.423550550309770-77.423550550309443-77.423550550309713 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 -118.496676418722132 -118.49667641872222 2.39852e-15 0 -118.496676418722132-118.496676418722217-118.496676418722188-118.496676418722387-118.496676418722075-118.496676418722387-118.496676418722075-118.496676418722132-118.496676418722217-118.496676418722330-118.496676418722274-118.496676418722160-118.496676418722160-118.496676418722245-118.496676418722132-118.496676418721961 -118.496676418722132-118.496676418722160-118.496676418722217-118.496676418722501-118.496676418722359-118.496676418722245-118.496676418722501-118.496676418722160-118.496676418722473 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 -118.46820095021982 -118.46820095021977 4.07847e-15 0 -118.468200950219966-118.468200950219625-118.468200950220023-118.468200950219483-118.468200950220023-118.468200950219540-118.468200950219966-118.468200950219767-118.468200950219739-118.468200950219568-118.468200950219511-118.468200950219824-118.468200950219511-118.468200950220023-118.468200950219966-118.468200950220023 -118.468200950220023-118.468200950220051-118.468200950219995-118.468200950219341-118.468200950219398-118.468200950219455-118.468200950219455-118.468200950220051-118.468200950219284 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 -77.451043466455289 -77.451043466455289 9.17409e-16 0 -77.451043466455289-77.451043466455246-77.451043466455317-77.451043466455218-77.451043466455303-77.451043466455246-77.451043466455303-77.451043466455360-77.451043466455346-77.451043466455218-77.451043466455218-77.451043466455346-77.451043466455218-77.451043466455303-77.451043466455289-77.451043466455303 -77.451043466455289-77.451043466455317-77.451043466455317-77.451043466455218-77.451043466455218-77.451043466455260-77.451043466455218-77.451043466455317-77.451043466455218 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 -77.422933585101291 -77.422933585101347 1.10129e-15 0 -77.422933585101291-77.422933585101390-77.422933585101291-77.422933585101404-77.422933585101305-77.422933585101376-77.422933585101319-77.422933585101390-77.422933585101390-77.422933585101376-77.422933585101362-77.422933585101376-77.422933585101347-77.422933585101291-77.422933585101262-77.422933585101305 -77.422933585101305-77.422933585101319-77.422933585101291-77.422933585101376-77.422933585101347-77.422933585101362-77.422933585101347-77.422933585101319-77.422933585101347 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 -118.508379553618425 -118.50837955361823 2.15846e-15 0 -118.508379553618425-118.508379553617999-118.508379553618369-118.508379553618170-118.508379553618425-118.508379553618113-118.508379553618482-118.508379553618227-118.508379553618227-118.508379553618170-118.508379553618170-118.508379553618170-118.508379553618113-118.508379553618369-118.508379553618369-118.508379553618369 -118.508379553618482-118.508379553618468-118.508379553618354-118.508379553618170-118.508379553618155-118.508379553618155-118.508379553618227-118.508379553618468-118.508379553618155 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 -118.506726020459837 -118.50672602045992 4.07714e-15 0 -118.506726020459837-118.506726020460121-118.506726020459837-118.506726020460292-118.506726020459837-118.506726020460121-118.506726020459894-118.506726020459922-118.506726020459951-118.506726020460121-118.506726020460064-118.506726020459865-118.506726020460064-118.506726020459780-118.506726020459837-118.506726020459780 -118.506726020459780-118.506726020459823-118.506726020459823-118.506726020460349-118.506726020460221-118.506726020460050-118.506726020460405-118.506726020459823-118.506726020460405 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 -77.451036422535751 -77.451036422535807 1.46785e-15 0 -77.451036422535751-77.451036422535921-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535893-77.451036422535751-77.451036422535807-77.451036422535807-77.451036422535907-77.451036422535879-77.451036422535793-77.451036422535893-77.451036422535736-77.451036422535751-77.451036422535751 -77.451036422535751-77.451036422535751-77.451036422535736-77.451036422535893-77.451036422535907-77.451036422535921-77.451036422535879-77.451036422535751-77.451036422535893 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 -77.426818554410275 -77.426818554410247 1.10124e-15 0 -77.426818554410275-77.426818554410261-77.426818554410247-77.426818554410232-77.426818554410261-77.426818554410332-77.426818554410275-77.426818554410190-77.426818554410204-77.426818554410247-77.426818554410232-77.426818554410175-77.426818554410247-77.426818554410275-77.426818554410275-77.426818554410275 -77.426818554410275-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410247-77.426818554410232-77.426818554410232-77.426818554410289-77.426818554410247 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 -77.401271299843842 -77.401271299843842 9.17999e-16 0 -77.401271299843842-77.401271299843856-77.401271299843827-77.401271299843870-77.401271299843827-77.401271299843870-77.401271299843827-77.401271299843799-77.401271299843799-77.401271299843856-77.401271299843842-77.401271299843813-77.401271299843884-77.401271299843827-77.401271299843813-77.401271299843813 -77.401271299843813-77.401271299843842-77.401271299843856-77.401271299843870-77.401271299843913-77.401271299843913-77.401271299843842-77.401271299843842-77.401271299843913 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 -77.384189078997920 -77.384189078997892 7.34561e-16 0 -77.384189078997920-77.384189078997849-77.384189078997920-77.384189078997878-77.384189078997920-77.384189078997863-77.384189078997906-77.384189078997892-77.384189078997920-77.384189078997835-77.384189078997835-77.384189078997892-77.384189078997835-77.384189078997920-77.384189078997935-77.384189078997935 -77.384189078997920-77.384189078997935-77.384189078997920-77.384189078997892-77.384189078997892-77.384189078997878-77.384189078997892-77.384189078997935-77.384189078997892 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 -77.223324647986928 -77.223324647985564 4.77723e-13 0 -77.223324647984967-77.223324647984981-77.223324647984981-77.223324647985493-77.223324647985564-77.223324647985521-77.223324647985564-77.223324647985748-77.223324647985748-77.223324647987056-77.223324647992939-77.223324647992996-77.223324647992996-77.223324647992982-77.223324647992825-77.223324647988207 -77.223324647984782-77.223324647984811-77.223324647984811-77.223324647984711-77.223324647984739-77.223324647984796-77.223324647986928-77.223324647984811-77.223324648022455 Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 -77.461096482420359 -77.461096482420359 5.50374e-16 0 -77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420317-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359 -77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 -77.461096482422946 -77.461096482422946 3.33893e-14 0 -77.461096482423017-77.461096482420359-77.461096482422946-77.461096482420359-77.461096482423017-77.461096482420359-77.461096482422946-77.461096482423812-77.461096482423812-77.461096482420359-77.461096482420359-77.461096482423628-77.461096482420359-77.461096482422960-77.461096482423017-77.461096482423017 -77.461096482423017-77.461096482423017-77.461096482422988-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482423017-77.461096482420359 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 -118.53015882785337 -118.530158827853 7.27746e-14 0 -118.530158827853711-118.530158827845497-118.530158827853711-118.530158827844645-118.530158827853882-118.530158827845440-118.530158827853768-118.530158827853001-118.530158827853029-118.530158827844645-118.530158827844645-118.530158827852972-118.530158827845099-118.530158827853711-118.530158827853654-118.530158827853768 -118.530158827853597-118.530158827853725-118.530158827853725-118.530158827844758-118.530158827844545-118.530158827845057-118.530158827844645-118.530158827853725-118.530158827844375 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 -118.530158827850585 -118.5301588278507 2.60046e-13 0 -118.530158827850585-118.530158827850613-118.530158827851494-118.530158827850215-118.530158827851153-118.530158827854365-118.530158827849220-118.530158827852290-118.530158827852233-118.530158827849760-118.530158827852091-118.530158827851608-118.530158827852091-118.530158827850414-118.530158827851437-118.530158827849903 -118.530158827850698-118.530158827846378-118.530158827819875-118.530158827824636-118.530158827851523-118.530158827851366-118.530158827854763-118.530158827846378-118.530158827849064 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 -118.530158827854791 -118.53015882785513 6.47418e-15 0 -118.530158827854791-118.530158827855132-118.530158827854621-118.530158827855445-118.530158827854819-118.530158827855246-118.530158827854848-118.530158827855644-118.530158827855558-118.530158827855217-118.530158827855217-118.530158827855246-118.530158827855246-118.530158827854621-118.530158827854962-118.530158827855018 -118.530158827854848-118.530158827855146-118.530158827854805-118.530158827855900-118.530158827855118-118.530158827855033-118.530158827855217-118.530158827855146-118.530158827854919 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 -77.461096432231159 -77.461096432231216 1.28421e-15 0 -77.461096432231159-77.461096432231273-77.461096432231159-77.461096432231216-77.461096432231159-77.461096432231287-77.461096432231159-77.461096432231315-77.461096432231301-77.461096432231216-77.461096432231230-77.461096432231301-77.461096432231258-77.461096432231145-77.461096432231159-77.461096432231173 -77.461096432231159-77.461096432231173-77.461096432231230-77.461096432231216-77.461096432231287-77.461096432231230-77.461096432231159-77.461096432231230 Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-14 -77.448416774070523 -77.448416774070523 6.23859e-15 0 -77.448416774070552-77.448416774070523-77.448416774070523-77.448416774070637-77.448416774070679-77.448416774070765-77.448416774070637-77.448416774070878-77.448416774070893-77.448416774070438-77.448416774070452-77.448416774070864-77.448416774070466-77.448416774070523-77.448416774070537-77.448416774070523 -77.448416774070523-77.448416774070751-77.448416774070722-77.448416774070452-77.448416774070438-77.448416774070495-77.448416774070452-77.448416774070751-77.448416774070040 Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 -77.448416774069074 -77.44841677406859 2.31195e-14 0 -77.448416774069074-77.448416774066800-77.448416774068548-77.448416774067127-77.448416774067780-77.448416774068505-77.448416774068164-77.448416774069358-77.448416774068590-77.448416774069457-77.448416774069457-77.448416774068761-77.448416774066800-77.448416774068804-77.448416774068164-77.448416774068150 -77.448416774068036-77.448416774069045-77.448416774067937-77.448416774068875-77.448416774069202-77.448416774068306-77.448416774069443-77.448416774069045-77.448416774069017 Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 -77.448416774070864 -77.448416774070708 4.03674e-15 0 -77.448416774070651-77.448416774070878-77.448416774070651-77.448416774070978-77.448416774070608-77.448416774070836-77.448416774070580-77.448416774070708-77.448416774070694-77.448416774071021-77.448416774070907-77.448416774070793-77.448416774070907-77.448416774070651-77.448416774070623-77.448416774070623 -77.448416774070623-77.448416774070580-77.448416774070623-77.448416774070992-77.448416774070978-77.448416774070822-77.448416774070907-77.448416774070580-77.448416774070964 Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 -77.447361627232752 -77.447361627232738 1.46792e-15 0 -77.447361627232752-77.447361627232738-77.447361627232766-77.447361627232681-77.447361627232752-77.447361627232681-77.447361627232780-77.447361627232851-77.447361627232851-77.447361627232667-77.447361627232709-77.447361627232851-77.447361627232681-77.447361627232766-77.447361627232738-77.447361627232766 -77.447361627232780-77.447361627232738-77.447361627232766-77.447361627232667-77.447361627232681-77.447361627232652-77.447361627232652-77.447361627232738-77.447361627232695 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 -118.468476040377197 -118.4684760403772 1.19955e-15 0 -118.468476040377197-118.468476040377340-118.468476040377197-118.468476040377169-118.468476040377197-118.468476040377169-118.468476040377141-118.468476040377197-118.468476040377197-118.468476040377169-118.468476040377169-118.468476040377141-118.468476040377169-118.468476040377084-118.468476040377141-118.468476040377197 -118.468476040377197-118.468476040377226-118.468476040377169-118.468476040377226-118.468476040377311-118.468476040377197-118.468476040377226-118.468476040377226-118.468476040377254 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 -77.400614122543701 -77.400614122543729 1.10161e-15 0 -77.400614122543701-77.400614122543814-77.400614122543701-77.400614122543729-77.400614122543729-77.400614122543814-77.400614122543715-77.400614122543686-77.400614122543686-77.400614122543786-77.400614122543701-77.400614122543644-77.400614122543729-77.400614122543743-77.400614122543701-77.400614122543729 -77.400614122543729-77.400614122543701-77.400614122543701-77.400614122543786-77.400614122543743-77.400614122543786-77.400614122543772-77.400614122543701-77.400614122543772 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 -77.451043466455289 -77.451043466455289 9.17409e-16 0 -77.451043466455289-77.451043466455246-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455232-77.451043466455303-77.451043466455360-77.451043466455346-77.451043466455218-77.451043466455218-77.451043466455346-77.451043466455289-77.451043466455317-77.451043466455289-77.451043466455303 -77.451043466455289-77.451043466455317-77.451043466455317-77.451043466455218-77.451043466455218-77.451043466455289-77.451043466455218-77.451043466455317-77.451043466455218 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 -118.461799043114780 -118.46179904311485 2.99904e-15 0 -118.461799043114780-118.461799043115150-118.461799043114723-118.461799043115093-118.461799043114752-118.461799043115207-118.461799043114752-118.461799043114667-118.461799043114723-118.461799043115036-118.461799043115064-118.461799043114752-118.461799043115121-118.461799043114695-118.461799043114695-118.461799043114667 -118.461799043114723-118.461799043114851-118.461799043114794-118.461799043115150-118.461799043115136-118.461799043115192-118.461799043115150-118.461799043114851-118.461799043115136 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 -77.400354384089582 -77.400354384089667 1.83602e-15 0 -77.400354384089582-77.400354384089752-77.400354384089553-77.400354384089695-77.400354384089610-77.400354384089724-77.400354384089582-77.400354384089638-77.400354384089667-77.400354384089667-77.400354384089667-77.400354384089667-77.400354384089695-77.400354384089610-77.400354384089638-77.400354384089638 -77.400354384089638-77.400354384089610-77.400354384089553-77.400354384089724-77.400354384089752-77.400354384089809-77.400354384089724-77.400354384089610-77.400354384089766 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 -77.451036391549238 -77.451036391549238 9.17409e-16 0 -77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549223-77.451036391549167-77.451036391549195-77.451036391549238-77.451036391549223-77.451036391549167-77.451036391549209-77.451036391549238-77.451036391549238-77.451036391549238 -77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 -118.463066793266336 -118.46306679326634 1.67944e-15 0 -118.463066793266336-118.463066793266393-118.463066793266279-118.463066793266449-118.463066793266279-118.463066793266506-118.463066793266279-118.463066793266307-118.463066793266307-118.463066793266279-118.463066793266336-118.463066793266250-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266279 -118.463066793266336-118.463066793266421-118.463066793266421-118.463066793266449-118.463066793266478-118.463066793266535-118.463066793266449-118.463066793266421-118.463066793266478 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 -77.402157165972909 -77.402157165972923 9.17988e-16 0 -77.402157165972909-77.402157165972952-77.402157165972923-77.402157165972980-77.402157165972937-77.402157165972994-77.402157165972923-77.402157165972866-77.402157165972881-77.402157165972952-77.402157165972937-77.402157165972852-77.402157165972952-77.402157165972881-77.402157165972881-77.402157165972923 -77.402157165972909-77.402157165972909-77.402157165972881-77.402157165972994-77.402157165972937-77.402157165972966-77.402157165972994-77.402157165972909-77.402157165972994 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 -77.451036391549238 -77.451036391549238 9.17409e-16 0 -77.451036391549238-77.451036391549238-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549167-77.451036391549181-77.451036391549238-77.451036391549223-77.451036391549167-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 -118.463067373915493 -118.46306737391546 3.59881e-15 0 -118.463067373915493-118.463067373915152-118.463067373915550-118.463067373915095-118.463067373915578-118.463067373915095-118.463067373915578-118.463067373915408-118.463067373915521-118.463067373915038-118.463067373915095-118.463067373915464-118.463067373915209-118.463067373915464-118.463067373915464-118.463067373915493 -118.463067373915493-118.463067373915635-118.463067373915578-118.463067373915095-118.463067373915095-118.463067373915095-118.463067373915095-118.463067373915635-118.463067373915152 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 -77.402162598499288 -77.402162598499288 1.46878e-15 0 -77.402162598499288-77.402162598499174-77.402162598499302-77.402162598499260-77.402162598499316-77.402162598499274-77.402162598499331-77.402162598499189-77.402162598499217-77.402162598499288-77.402162598499288-77.402162598499217-77.402162598499231-77.402162598499316-77.402162598499316-77.402162598499316 -77.402162598499316-77.402162598499345-77.402162598499345-77.402162598499260-77.402162598499260-77.402162598499174-77.402162598499260-77.402162598499345-77.402162598499288 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 -118.471207246616927 -118.47120724661698 2.39904e-15 0 -118.471207246616927-118.471207246616814-118.471207246616927-118.471207246617155-118.471207246616984-118.471207246616984-118.471207246616871-118.471207246616899-118.471207246616899-118.471207246617269-118.471207246617155-118.471207246616871-118.471207246616927-118.471207246616899-118.471207246616956-118.471207246616984 -118.471207246616984-118.471207246617027-118.471207246616970-118.471207246617155-118.471207246617141-118.471207246616970-118.471207246617212-118.471207246617027-118.471207246617141 Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.045987 0.045987 0.534956 1 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.021386 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.041076 0.041076000000000001 0 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.017655 0.017655000000000001 0 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.008410 0.0084100000000000008 0 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 -619.588154772236749 -619.58815477223482 2.45874e-14 0 -619.588154772236749-619.588154772233338-619.588154772236294-619.588154772227767-619.588154772235612-619.588154772229927-619.588154772235271-619.588154772237317-619.588154772237658-619.588154772226403-619.588154772227995-619.588154772250050-619.588154772234361-619.588154772237317-619.588154772235043-619.588154772235953 -619.588154772235498-619.588154772234816-619.588154772236066-619.588154772226858-619.588154772225266-619.588154772231974-619.588154772226403-619.588154772234816-619.588154772229814 Fist/regtest-7-2/UO2-4x4x4-fixd.inp
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Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 -77.379440574247923 -77.379440574247965 2.20382e-15 0 -77.379440574247923-77.379440574248136-77.379440574247923-77.379440574248093-77.379440574247937-77.379440574248122-77.379440574247923-77.379440574247965-77.379440574247951-77.379440574248079-77.379440574248108-77.379440574247951-77.379440574248136-77.379440574247923-77.379440574247937-77.379440574247951 -77.379440574247965-77.379440574247937-77.379440574247909-77.379440574248079-77.379440574248108-77.379440574248136-77.379440574248079-77.379440574247937-77.379440574248122 Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
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Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 -0.598703932963E+00 -0.59870393296299995 0 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+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
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Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp 2 1.0e-14 -0.403115665698E+00 -0.403115665698 0 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.000302525350669 0.00030252535066900002 0 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/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 0.001975463094463 0.0019754630944630001 0 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
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Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 -0.191065289715061 -0.19106528971506101 0 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 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 -0.213789292944910 -0.21378929294491 0 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 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 -0.205901899421172 -0.20590189942117201 0 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 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 -0.206857725628395 -0.20685772562839499 0 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 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 -0.206348926910702 -0.206348926910702 0 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 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 -0.202570939121215 -0.20257093912121499 0 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 -35.644084174653557 -35.644084174653543 5.98031e-15 0 -35.644084174653521-35.644084174653585-35.644084174653486-35.644084174653564-35.644084174653500-35.644084174653642-35.644084174653507-35.644084174653500-35.644084174653500-35.644084174653486-35.644084174653528-35.644084174653514-35.644084174653528-35.644084174653486-35.644084174653500-35.644084174653543 -35.644084174653557-35.644084174653614-35.644084174653614-35.644084174653756-35.644084174653685-35.644084174653713-35.644084174653649-35.644084174653614-35.644084174653734-35.644084174653472-35.644084174653628-35.644084174653543Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 -35.644084152053679 -35.644084152075941 4.00651e-10 0 -35.644084166105984-35.644084165843438-35.644084152004453-35.644084150917621-35.644084166334679-35.644084152075941-35.644084151859907-35.644084165454828-35.644084151601362-35.644084152064977-35.644084165808785-35.644084151575179-35.644084166032002-35.644084150942113-35.644084166118823-35.644084151570901 -35.644084166335951-35.644084166356784-35.644084152045941-35.644084152060636-35.644084152015004-35.644084166040940-35.644084152021613-35.644084152080588-35.644084151415171-35.644084152086378-35.644084166073732-35.644084151738674Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 -35.644084203937524 -35.644084203938029 6.83749e-14 0 -35.644084203937524-35.644084203937780-35.644084203938029-35.644084203937915-35.644084203938590-35.644084203936906-35.644084203938341-35.644084203938284-35.644084203938235-35.644084203935591-35.644084203935662-35.644084203938419-35.644084203938107-35.644084203937943-35.644084203938675-35.644084203938874 -35.644084203939343-35.644084203937631-35.644084203939045-35.644084203938412-35.644084203937034-35.644084203936544-35.644084203938526-35.644084203937624-35.644084203935634-35.644084203938817-35.644084203937446-35.644084203938334Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 -35.644084203808582 -35.64408420415208 2.48686e-10 0 -35.644084204959960-35.644084195287903-35.644084204879107-35.644084204214643-35.644084204216483-35.644084201924969-35.644084204960393-35.644084204091129-35.644084202839466-35.644084203532437-35.644084195538561-35.644084204152080-35.644084204875682-35.644084200717700-35.644084204965722-35.644084204067681 -35.644084195773821-35.644084205090067-35.644084204372881-35.644084205226910-35.644084202756204-35.644084204827138-35.644084204708392-35.644084204883718-35.644084204033035-35.644084205175837-35.644084195569100-35.644084204074701Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 -1210.562919201514887 -1210.5629192019137 5.49951e-13 0 -1210.562919202424382-1210.562919201696104-1210.562919201247951-1210.562919201553996-1210.562919201554223-1210.562919201913701-1210.562919201441446-1210.562919202465991-1210.562919202191551-1210.562919202561034-1210.562919202257262-1210.562919201513978-1210.562919202492367-1210.562919201640398-1210.562919201513751-1210.562919202487365 -1210.562919202425292-1210.562919201793193-1210.562919202229068-1210.562919202146531-1210.562919201793193-1210.562919202146986-1210.562919202383000-1210.562919201793193-1210.562919201792738-1210.562919202544890-1210.562919201742716-1210.562919202539206Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 -1210.460826328278017 -1210.4608263285115 5.47931e-13 0 -1210.460826328215944-1210.460826328626354-1210.460826328862140-1210.460826328943540-1210.460826328303483-1210.460826327970835-1210.460826328662733-1210.460826328390795-1210.460826328514031-1210.460826329037900-1210.460826328293479-1210.460826328279836-1210.460826328915573-1210.460826328858502-1210.460826328944449-1210.460826328771191 -1210.460826328476969-1210.460826328303938-1210.460826328511530-1210.460826328944677-1210.460826328204121-1210.460826329056999-1210.460826328453322-1210.460826328303938-1210.460826328279836-1210.460826328452870-1210.460826328759367-1210.460826329174779Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 -1210.524637046745283 -1210.5246370467457 1.90272e-13 0 -1210.524637046745511-1210.524637046938778-1210.524637046936277-1210.524637046745511-1210.524637046745511-1210.524637046933549-1210.524637046910357-1210.524637046761200-1210.524637046710950-1210.524637046746193-1210.524637046745283-1210.524637046745511-1210.524637046920134-1210.524637046956968-1210.524637046746420-1210.524637046745738 -1210.524637046746193-1210.524637046745511-1210.524637046976068-1210.524637046745283-1210.524637046745283-1210.524637046939006-1210.524637046745738-1210.524637046745511-1210.524637046745283-1210.524637046745740-1210.524637046729822-1210.524637046822363Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 -35.644084205321462 -35.644084205321505 4.38556e-15 0 -35.644084205321462-35.644084205321420-35.644084205321462-35.644084205321448-35.644084205321548-35.644084205321484-35.644084205321548-35.644084205321519-35.644084205321505-35.644084205321448-35.644084205321441-35.644084205321519-35.644084205321477-35.644084205321462-35.644084205321484-35.644084205321590 -35.644084205321583-35.644084205321647-35.644084205321661-35.644084205321491-35.644084205321519-35.644084205321533-35.644084205321469-35.644084205321647-35.644084205321654-35.644084205321512-35.644084205321491-35.644084205321548Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 -35.644084205340675 -35.644084205340668 5.38228e-15 0 -35.644084205340619-35.644084205340604-35.644084205340647-35.644084205340675-35.644084205340690-35.644084205340604-35.644084205340675-35.644084205340583-35.644084205340590-35.644084205340718-35.644084205340626-35.644084205340583-35.644084205340690-35.644084205340668-35.644084205340597-35.644084205340718 -35.644084205340761-35.644084205340761-35.644084205340810-35.644084205340604-35.644084205340754-35.644084205340860-35.644084205340619-35.644084205340747-35.644084205340619-35.644084205340583-35.644084205340640-35.644084205340747Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 -35.644084195146633 -35.644084195146647 9.16982e-15 0 -35.644084195146561-35.644084195146498-35.644084195146640-35.644084195146959-35.644084195146661-35.644084195146647-35.644084195146647-35.644084195146633-35.644084195146647-35.644084195146561-35.644084195146633-35.644084195146654-35.644084195146490-35.644084195146647-35.644084195146540-35.644084195146654 -35.644084195146746-35.644084195146824-35.644084195146753-35.644084195146576-35.644084195146945-35.644084195146974-35.644084195146682-35.644084195146753-35.644084195146590-35.644084195146675-35.644084195146668-35.644084195146696Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 -35.644084204213243 -35.644084204240762 8.1406e-12 0 -35.644084204197767-35.644084204242986-35.644084204154382-35.644084204254213-35.644084204265141-35.644084204252025-35.644084204265027-35.644084204231916-35.644084204240428-35.644084204244429-35.644084204255954-35.644084204185816-35.644084204160343-35.644084203950598-35.644084204207623-35.644084204262917 -35.644084204264743-35.644084204128596-35.644084204163022-35.644084204216632-35.644084204265539-35.644084204264566-35.644084204240762-35.644084204128596-35.644084204102178-35.644084204253126-35.644084204250923-35.644084204151639Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 -35.644084195558335 -35.644084194633429 6.06548e-10 0 -35.644084196494788-35.644084195025172-35.644084192244762-35.644084190083106-35.644084186216482-35.644084173013574-35.644084201330060-35.644084195587936-35.644084194893971-35.644084185570584-35.644084203227585-35.644084191882129-35.644084194633429-35.644084196835486-35.644084196468690-35.644084202377549 -35.644084195044442-35.644084185650300-35.644084187272355-35.644084188215544-35.644084176345643-35.644084205200080-35.644084185834934-35.644084204414796-35.644084182385662-35.644084199287633-35.644084186683841-35.644084176090715Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 -129.12247913626771 -129.12247913619828 4.89303e-11 0 -129.122479135993331-129.122479140783156-129.122479137795580-129.122479137384289-129.122479134608710-129.122479137751810-129.122479133575894-129.122479130074993-129.122479130401587-129.122479138538495-129.122479139412860-129.122479130025368-129.122479134516254-129.122479137038169-129.122479134243463-129.122479136267714 -129.122479136507479-129.122479135332526-129.122479132608817-129.122479136198280-129.122479142240650-129.122479141835782-129.122479141407695-129.122479135332526-129.122479139368068-129.122479129880276-129.122479139817528-129.122479133349088Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 -129.05206532770148 -129.05206532874496 1.05956e-10 0 -129.052065320037769-129.052065339134998-129.052065328744959-129.052065325981090-129.052065324335643-129.052065321516409-129.052065329376347-129.052065329441291-129.052065325529611-129.052065335778252-129.052065340168610-129.052065318995346-129.052065330817015-129.052065319004498-129.052065315071161-129.052065328135541 -129.052065331398410-129.052065334064480-129.052065325690080-129.052065327666611-129.052065341693663-129.052065332169406-129.052065333150807-129.052065332845217-129.052065333222885-129.052065329307283-129.052065326391613-129.052065326476310Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 -129.28637033131494 -129.28637032943334 1.01661e-09 0 -129.286370283647670-129.286370358974239-129.286370329433339-129.286370295889157-129.286370377998708-129.286370324521556-129.286370338116996-129.286370330710412-129.286370298247675-129.286370362978573-129.286370301738742-129.286370198000014-129.286370337611572-129.286370317859166-129.286370284109040-129.286370330541899 -129.286370333054094-129.286370332778631-129.286370299855349-129.286370236714646-129.286370334124086-129.286370342248063-129.286370317270695-129.286370311512542-129.286370311601587-129.286370366815703-129.286370330629723-129.286370315441161Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 -129.23692670296523 -129.23692670284652 9.18603e-13 0 -129.236926702965235-129.236926702832022-129.236926702923114-129.236926702882755-129.236926702846517-129.236926702786207-129.236926702912768-129.236926702766084-129.236926702836314-129.236926702828981-129.236926702751816-129.236926702844585-129.236926702733768-129.236926702928798-129.236926702904100-129.236926702898188 -129.236926702877327-129.236926702834751-129.236926702921522-129.236926702839298-129.236926702814344-129.236926702797660-129.236926702770006-129.236926702856749-129.236926702935591-129.236926702838190-129.236926702888184-129.236926702928258Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 -129.28637032411459 -129.28637030898682 5.77758e-10 0 -129.286370295064387-129.286370383682993-129.286370331805642-129.286370300582092-129.286370303598829-129.286370313615009-129.286370308986818-129.286370303460274-129.286370332134027-129.286370323920067-129.286370316658775-129.286370305929069-129.286370349353263-129.286370309729136-129.286370297578060-129.286370287097043 -129.286370299155209-129.286370242587736-129.286370368987889-129.286370239867438-129.286370352354908-129.286370273776015-129.286370338909592-129.286370242587736-129.286370331964605-129.286370284778258-129.286370311173812-129.286370340524911Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 -129.28636945323004 -129.28636945331959 6.88282e-12 0 -129.286369453583376-129.286369453116322-129.286369453689588-129.286369452429739-129.286369453627970-129.286369453155856-129.286369453662587-129.286369453318684-129.286369453319594-129.286369452583187-129.286369452602685-129.286369453322607-129.286369453081420-129.286369453674752-129.286369453704737-129.286369453400283 -129.286369453630073-129.286369453600855-129.286369453670460-129.286369452851147-129.286369452794162-129.286369452828950-129.286369452711114-129.286369453624417-129.286369452723392-129.286369453366859-129.286369452906825-129.286369453659603Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 -129.03437105082563 -129.03437105082605 6.38767e-14 0 -129.034371050829662-129.034371050823722-129.034371050829321-129.034371050821932-129.034371050829662-129.034371050825030-129.034371050828554-129.034371050825484-129.034371050825627-129.034371050826650-129.034371050823466-129.034371050825087-129.034371050826053-129.034371050829009-129.034371050827872-129.034371050828668 -129.034371050830174-129.034371050829463-129.034371050828099-129.034371050820226-129.034371050822841-129.034371050820965-129.034371050826053-129.034371050829634-129.034371050821534-129.034371050825428-129.034371050817811-129.034371050829122Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 -129.2369243617301 -129.23692436527503 1.06447e-09 0 -129.236924349628083-129.236924502844488-129.236924328958423-129.236924475098789-129.236924353673800-129.236924467367714-129.236924325851362-129.236924362036632-129.236924348769691-129.236924450501533-129.236924449302080-129.236924365275030-129.236924439210839-129.236924348235306-129.236924365367599-129.236924354439680 -129.236924336696973-129.236924337962478-129.236924319837186-129.236924500998299-129.236924481791476-129.236924451274120-129.236924470365437-129.236924342021524-129.236924456758317-129.236924365082928-129.236924485667117-129.236924316584350Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 -129.2369243617301 -129.23692436527503 1.05019e-09 0 -129.236924349628083-129.236924437860637-129.236924324234707-129.236924475098789-129.236924353673800-129.236924466755426-129.236924335370674-129.236924349295379-129.236924345992634-129.236924450501533-129.236924449302080-129.236924365275030-129.236924440794667-129.236924313241815-129.236924365367599-129.236924354439680 -129.236924336696973-129.236924342021524-129.236924348930046-129.236924500998299-129.236924481791476-129.236924443355747-129.236924470365437-129.236924342021524-129.236924456758317-129.236924365082928-129.236924498300283-129.236924347084539Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 -129.22195126442756 -129.22195027947399 7.8289e-09 0 -129.221950279054965-129.221950279060621-129.221951289556273-129.221950279118204-129.221951271511273-129.221951291139362-129.221951285082184-129.221950279213331-129.221950279202531-129.221950278993233-129.221950279082591-129.221950279473987-129.221951285880579-129.221951288721414-129.221951275761285-129.221951264427560 -129.221951263911052-129.221950278991955-129.221951277017837-129.221951272887793-129.221950279054681-129.221951279796286-129.221951279186356-129.221950278991955-129.221950278992210-129.221950279366837-129.221951290955218-129.221950278986810Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 -129.12318608682179 -129.12318608682085 6.9996e-14 0 -129.123186086821761-129.123186086825086-129.123186086824404-129.123186086824433-129.123186086823324-129.123186086829122-129.123186086819942-129.123186086819146-129.123186086819231-129.123186086823921-129.123186086825029-129.123186086818180-129.123186086829890-129.123186086819373-129.123186086817412-129.123186086820851 -129.123186086820283-129.123186086820482-129.123186086816560-129.123186086829236-129.123186086818208-129.123186086823040-129.123186086826166-129.123186086820482-129.123186086820510-129.123186086819231-129.123186086822301-129.123186086819118Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 -129.28637032103501 -129.28637030673153 5.17178e-10 0 -129.286370295064387-129.286370347403391-129.286370279515069-129.286370324114586-129.286370303598829-129.286370279147604-129.286370320215212-129.286370306731527-129.286370284360146-129.286370323920067-129.286370316658775-129.286370305929069-129.286370305845168-129.286370321513516-129.286370297578060-129.286370287097043 -129.286370299155209-129.286370316709082-129.286370311673807-129.286370239867438-129.286370352354908-129.286370306521434-129.286370338909592-129.286370242587736-129.286370331964605-129.286370284778258-129.286370359177056-129.286370338796615Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 -34.187394923767854 -34.187394923767897 1.24703e-15 0 -34.187394923767854-34.187394923767904-34.187394923767862-34.187394923767918-34.187394923767854-34.187394923767897-34.187394923767862-34.187394923767897-34.187394923767911-34.187394923767926-34.187394923767911-34.187394923767904-34.187394923767897-34.187394923767854-34.187394923767854-34.187394923767869 -34.187394923767854-34.187394923767869-34.187394923767862-34.187394923767911-34.187394923767897-34.187394923767904-34.187394923767911-34.187394923767869-34.187394923767911-34.187394923767890-34.187394923767926-34.187394923767869Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 -34.187395701823966 -34.187395701677232 1.17204e-08 0 -34.187395768271884-34.187395733147710-34.187395701590155-34.187395300986651-34.187395701677232-34.187395701583348-34.187395358945011-34.187395788642029-34.187395776099059-34.187395503693338-34.187395763809036-34.187395539618031-34.187395480496377-34.187395832965478-34.187395706079720-34.187395705627274 -34.187395763913884-34.187395405243088-34.187395721280659-34.187395701723624-34.187395701909139-34.187395701608594-34.187395701580932-34.187395701584649-34.187395701597346-34.187395687320702-34.187395794456165-34.187395566405769Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 -34.187395859433593 -34.18739585943365 9.99491e-13 0 -34.187395859435235-34.187395859427355-34.187395859447953-34.187395859432669-34.187395859432435-34.187395859433337-34.187395859456075-34.187395859438382-34.187395859461972-34.187395859431867-34.187395859430843-34.187395859436769-34.187395859424278-34.187395859442752-34.187395859467820-34.187395859440485 -34.187395859447044-34.187395859448820-34.187395859433650-34.187395859431234-34.187395859427291-34.187395859448230-34.187395859430076-34.187395859450163-34.187395859427959-34.187395859433657-34.187395859426907-34.187395859427845Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 -34.187395863249009 -34.187395864479356 9.12724e-10 0 -34.187395849007949-34.187395856787681-34.187395861369858-34.187395863736526-34.187395865590211-34.187395865574722-34.187395865756848-34.187395864937017-34.187395865744747-34.187395847578344-34.187395864794311-34.187395864050096-34.187395867010963-34.187395863487616-34.187395863095553-34.187395860277206 -34.187395833275687-34.187395863621688-34.187395862363026-34.187395865567396-34.187395865566266-34.187395864049350-34.187395864479356-34.187395865804511-34.187395864766884-34.187395864696953-34.187395861188008-34.187395864566419Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 -34.187395867233498 -34.187395867233462 1.6627e-15 0 -34.187395867233498-34.187395867233455-34.187395867233519-34.187395867233469-34.187395867233512-34.187395867233462-34.187395867233519-34.187395867233434-34.187395867233434-34.187395867233434-34.187395867233462-34.187395867233434-34.187395867233427-34.187395867233519-34.187395867233505-34.187395867233512 -34.187395867233505-34.187395867233505-34.187395867233505-34.187395867233455-34.187395867233462-34.187395867233441-34.187395867233448-34.187395867233505-34.187395867233448-34.187395867233448-34.187395867233455-34.187395867233519Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 -34.187395869049013 -34.187395869049013 2.07838e-15 0 -34.187395869049013-34.187395869049006-34.187395869049027-34.187395869049027-34.187395869049034-34.187395869048984-34.187395869049055-34.187395869048942-34.187395869048942-34.187395869048991-34.187395869048977-34.187395869048942-34.187395869049034-34.187395869049013-34.187395869049020-34.187395869049041 -34.187395869049027-34.187395869049027-34.187395869049027-34.187395869048984-34.187395869048991-34.187395869049020-34.187395869048999-34.187395869049034-34.187395869049013-34.187395869048956-34.187395869048977-34.187395869049013Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 -34.187395868578747 -34.18739586857879 2.38088e-11 0 -34.187395868578747-34.187395868573589-34.187395869391231-34.187395868578868-34.187395868578790-34.187395869392553-34.187395869391302-34.187395868578733-34.187395868578712-34.187395868573574-34.187395869390855-34.187395868578719-34.187395869391217-34.187395869391175-34.187395869392049-34.187395868578655 -34.187395868578697-34.187395869389476-34.187395868578790-34.187395869392752-34.187395868578776-34.187395868578797-34.187395868573539-34.187395868578776-34.187395869391771-34.187395868578719-34.187395868573859-34.187395868578697Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 -34.18739586621215 -34.18739586621215 2.90973e-15 0 -34.187395866212150-34.187395866212135-34.187395866212150-34.187395866212135-34.187395866212171-34.187395866212086-34.187395866212157-34.187395866212206-34.187395866212199-34.187395866212150-34.187395866212100-34.187395866212192-34.187395866212064-34.187395866212135-34.187395866212171-34.187395866212164 -34.187395866212150-34.187395866212121-34.187395866212171-34.187395866212050-34.187395866212150-34.187395866212114-34.187395866212206-34.187395866212157-34.187395866212107-34.187395866212150-34.187395866212142-34.187395866212164Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 -34.187395819688689 -34.187395820470762 2.0487e-09 0 -34.187395858582491-34.187395820470762-34.187395816021500-34.187395813745617-34.187395798009668-34.187395813550971-34.187395833637126-34.187395827983345-34.187395814342374-34.187395750431001-34.187395815306317-34.187395835782340-34.187395815965701-34.187395823813816-34.187395816059116-34.187395812027560 -34.187395818677039-34.187395840126520-34.187395822938718-34.187395820349579-34.187395820794585-34.187395814847328-34.187395840346475-34.187395834486971-34.187395834192294-34.187395846581168-34.187395795898546-34.187395835419998Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 -34.165775691654950 -34.165775691654957 1.87172e-15 0 -34.165775691654950-34.165775691655021-34.165775691654950-34.165775691655021-34.165775691654957-34.165775691655007-34.165775691654957-34.165775691654922-34.165775691654922-34.165775691655021-34.165775691655014-34.165775691654922-34.165775691655021-34.165775691654950-34.165775691654950-34.165775691654950 -34.165775691654957-34.165775691654957-34.165775691654950-34.165775691655014-34.165775691655014-34.165775691655000-34.165775691654993-34.165775691654957-34.165775691655021-34.165775691654936-34.165775691654993-34.165775691654943Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 -34.165775860241943 -34.165775860241936 7.90283e-15 0 -34.165775860241943-34.165775860242000-34.165775860241936-34.165775860242000-34.165775860241901-34.165775860241936-34.165775860241865-34.165775860241936-34.165775860241936-34.165775860242000-34.165775860242100-34.165775860241936-34.165775860242206-34.165775860241922-34.165775860241830-34.165775860241936 -34.165775860241936-34.165775860241929-34.165775860241986-34.165775860242093-34.165775860242086-34.165775860242057-34.165775860242206-34.165775860241929-34.165775860241894-34.165775860241965-34.165775860242164-34.165775860241943Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-14 -34.165775838192260 -34.16577583819226 2.91157e-15 0 -34.165775838192260-34.165775838192275-34.165775838192268-34.165775838192275-34.165775838192260-34.165775838192232-34.165775838192232-34.165775838192253-34.165775838192239-34.165775838192346-34.165775838192339-34.165775838192225-34.165775838192282-34.165775838192239-34.165775838192239-34.165775838192253 -34.165775838192275-34.165775838192246-34.165775838192218-34.165775838192353-34.165775838192324-34.165775838192332-34.165775838192324-34.165775838192268-34.165775838192246-34.165775838192253-34.165775838192360-34.165775838192282Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 -34.165775835825670 -34.165775835825684 1.66375e-15 0 -34.165775835825670-34.165775835825691-34.165775835825691-34.165775835825720-34.165775835825677-34.165775835825734-34.165775835825691-34.165775835825684-34.165775835825677-34.165775835825698-34.165775835825684-34.165775835825684-34.165775835825663-34.165775835825691-34.165775835825698-34.165775835825713 -34.165775835825698-34.165775835825684-34.165775835825684-34.165775835825670-34.165775835825734-34.165775835825713-34.165775835825720-34.165775835825670-34.165775835825663-34.165775835825663-34.165775835825670-34.165775835825741Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 -34.165775670048319 -34.165775670048319 2.07969e-15 0 -34.165775670048262-34.165775670048347-34.165775670048284-34.165775670048276-34.165775670048298-34.165775670048355-34.165775670048255-34.165775670048340-34.165775670048326-34.165775670048383-34.165775670048376-34.165775670048319-34.165775670048305-34.165775670048305-34.165775670048312-34.165775670048333 -34.165775670048262-34.165775670048269-34.165775670048326-34.165775670048347-34.165775670048248-34.165775670048305-34.165775670048347-34.165775670048291-34.165775670048319-34.165775670048319-34.165775670048362-34.165775670048362Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 -35.282422070543703 -35.282422070543703 2.61803e-15 0 -35.282422070543703-35.282422070543660-35.282422070543738-35.282422070543653-35.282422070543703-35.282422070543618-35.282422070543703-35.282422070543731-35.282422070543731-35.282422070543610-35.282422070543625-35.282422070543738-35.282422070543625-35.282422070543696-35.282422070543710-35.282422070543724 -35.282422070543724-35.282422070543731-35.282422070543717-35.282422070543667-35.282422070543646-35.282422070543682-35.282422070543653-35.282422070543731-35.282422070543667-35.282422070543724-35.282422070543653-35.282422070543696Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 -35.282422123859703 -35.282422123859689 3.22219e-15 0 -35.282422123859703-35.282422123859611-35.282422123859632-35.282422123859646-35.282422123859689-35.282422123859661-35.282422123859675-35.282422123859703-35.282422123859710-35.282422123859689-35.282422123859732-35.282422123859732-35.282422123859625-35.282422123859611-35.282422123859668-35.282422123859661 -35.282422123859661-35.282422123859703-35.282422123859718-35.282422123859590-35.282422123859604-35.282422123859803-35.282422123859725-35.282422123859703-35.282422123859739-35.282422123859696-35.282422123859689-35.282422123859689Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-14 -35.2824221258401 -35.282422125840114 5.63884e-15 0 -35.282422125840128-35.282422125840043-35.282422125840149-35.282422125839943-35.282422125840100-35.282422125839986-35.282422125840128-35.282422125840142-35.282422125840142-35.282422125839915-35.282422125839979-35.282422125840149-35.282422125840000-35.282422125840121-35.282422125840114-35.282422125840114 -35.282422125840114-35.282422125840142-35.282422125840142-35.282422125839986-35.282422125840000-35.282422125839986-35.282422125840000-35.282422125840149-35.282422125840071-35.282422125840185-35.282422125839958-35.282422125840107Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 -35.282422125930793 -35.282422125930779 3.22219e-15 0 -35.282422125930715-35.282422125930800-35.282422125930687-35.282422125930879-35.282422125930722-35.282422125930864-35.282422125930708-35.282422125930779-35.282422125930779-35.282422125930836-35.282422125930843-35.282422125930786-35.282422125930815-35.282422125930665-35.282422125930694-35.282422125930680 -35.282422125930687-35.282422125930744-35.282422125930744-35.282422125930886-35.282422125930886-35.282422125930800-35.282422125930808-35.282422125930744-35.282422125930843-35.282422125930772-35.282422125930822-35.282422125930701Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 -35.282422125160856 -35.282422125160892 2.01387e-15 0 -35.282422125160856-35.282422125160920-35.282422125160856-35.282422125160878-35.282422125160892-35.282422125160856-35.282422125160906-35.282422125160892-35.282422125160892-35.282422125160920-35.282422125160934-35.282422125160892-35.282422125160885-35.282422125160892-35.282422125160863-35.282422125160885 -35.282422125160892-35.282422125160899-35.282422125160920-35.282422125160920-35.282422125160956-35.282422125160906-35.282422125160927-35.282422125160899-35.282422125160963-35.282422125160920-35.282422125160878-35.282422125160899Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 -136.663104867266583 -136.66310486726621 9.2673e-09 0 -136.663104867266583-136.663104867266469-136.663104867266412-136.663104867266441-136.663104867266242-136.663104867266753-136.663104867266128-136.663104867266071-136.663104867266213-136.663104867266156-136.663104867265361-136.663104867266867-136.663104867266384-136.663104867266640-136.663104867266071-136.663104867265872 -136.663104867266668-136.663104867266412-136.663104867266696-136.663104867265872-136.663104867266100-136.663104867266441-136.663104867265929-136.663104867266412-136.663104867265673-136.663103600768380-136.663104867266156-136.663104867265588Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 -0.000549916245559 -0.00054991624555900001 0 0 -0.000549916245559 -0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 -0.707149464407E-02 -0.0070714946440699998 0 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 -2.64972264736 -2.64972264736 3.77398e-12 0 -0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01 -0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 -0.710872118265617 -0.71087211826561703 1.4056e-15 0 -0.710872118265618-0.710872118265616-0.710872118265618-0.710872118265616-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265618 -0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265618-0.710872118265616-0.710872118265617-0.710872118265616-0.710872118265618Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 -0.25277947127245998 -0.25277947127245898 7.90571e-15 0 -0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272459-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272459-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 -0.092377428773621 -0.092377428773620998 0 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 -0.092377428770884 -0.092377428770883993 0 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 1.310083443876858 1.310083443876858 0 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 -0.280532103030175 -0.28053210303017501 0 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 -0.204261021617205 -0.204261021617205 0 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 -0.117512040363E+01 -1.17512040363 0 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 -160.30385418395463 -160.30385418395352 2.32262e-14 0 -160.303854183954712-160.303854183949824-160.303854183954712-160.303854183949881-160.303854183954797-160.303854183949881-160.303854183954797-160.303854183953518-160.303854183953518-160.303854183949795-160.303854183949824-160.303854183954485-160.303854183949824-160.303854183954741-160.303854183954741-160.303854183954627 -160.303854183954712-160.303854183954712-160.303854183954712-160.303854183949824-160.303854183950449-160.303854183950449-160.303854183949824-160.303854183954712-160.303854183950108-160.303854183954883-160.303854183949852-160.303854183954741Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 -160.30385418386331 -160.30385418386277 9.57414e-15 0 -160.303854183864019-160.303854183861290-160.303854183864019-160.303854183861318-160.303854183864047-160.303854183861318-160.303854183864047-160.303854183862029-160.303854183862057-160.303854183861347-160.303854183861318-160.303854183862768-160.303854183861318-160.303854183864019-160.303854183864019-160.303854183864019 -160.303854183864019-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861233-160.303854183861233-160.303854183861290-160.303854183864075-160.303854183861375-160.303854183863251-160.303854183861347-160.303854183864019Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.110910625643E+02 11.0910625643 0 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
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