CP2K REGTEST SURVEY

Total number of test-cases3115100.0%
Tests which require flags47715.3%
Numeric tests, ie. type ≠ 0270987.0%
Numeric tests with fixed reference270186.7%
Numeric tests with tolerance ≤ 10-1499732.0%
Numeric tests with tolerance ≤ 10-13144946.5%
Numeric tests with tolerance ≤ 10-12190661.2%
Numeric tests with tolerance ≤ 10-11205666.0%
Numeric tests with tolerance ≤ 10-10218170.0%
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NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
#failed: 1
#skipped: 14
Linux-x86-64-gfortran.ssmp
#failed: 2
#skipped: 82
Linux-x86-64-gfortran.psmp
#failed: 1
#skipped: 14
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 14
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 2
#skipped: 82
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 30
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 2
#skipped: 82
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 1
#skipped: 72
CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 72
Current Toolchain (pdbg)
#failed: 1
#skipped: 10
Current Toolchain (popt)
#failed: 0
#skipped: 10
Current Toolchain (psmp)
#failed: 0
#skipped: 8
Current Toolchain (sdbg)
#failed: 2
#skipped: 81
Current Toolchain (sopt)
#failed: 2
#skipped: 81
Current Toolchain (ssmp)
#failed: 3
#skipped: 81
Minimal arch-file (sdbg)
#failed: 2
#skipped: 442
Ubuntu (ssmp)
#failed: 2
#skipped: 82
Farming (popt)
#failed: 0
#skipped: 27
Coverage (pdbg)
#failed: 0
#skipped: 10
Linux-x86-64-valgrind.sdbg
#failed: 2
#skipped: 82
CRAY-XC40-cce.popt
#failed: 5
#skipped: 529
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 136
Name
NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
#failed: 1
#skipped: 14
Linux-x86-64-gfortran.ssmp
#failed: 2
#skipped: 82
Linux-x86-64-gfortran.psmp
#failed: 1
#skipped: 14
Linux-x86-64-intel.popt (v18.0.5.274)
#failed: 6
#skipped: 14
Linux_gnu-4.9.2_mkl-11.2.1.sopt
#failed: 2
#skipped: 82
Linux_gnu-4.9.2_mkl-11.2.1.popt
#failed: 0
#skipped: 30
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
#failed: 2
#skipped: 82
Linux_gnu-4.9.2_mkl-11.2.1.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 1
#skipped: 72
CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 72
Current Toolchain (pdbg)
#failed: 1
#skipped: 10
Current Toolchain (popt)
#failed: 0
#skipped: 10
Current Toolchain (psmp)
#failed: 0
#skipped: 8
Current Toolchain (sdbg)
#failed: 2
#skipped: 81
Current Toolchain (sopt)
#failed: 2
#skipped: 81
Current Toolchain (ssmp)
#failed: 3
#skipped: 81
Minimal arch-file (sdbg)
#failed: 2
#skipped: 442
Ubuntu (ssmp)
#failed: 2
#skipped: 82
Farming (popt)
#failed: 0
#skipped: 27
Coverage (pdbg)
#failed: 0
#skipped: 10
Linux-x86-64-valgrind.sdbg
#failed: 2
#skipped: 82
CRAY-XC40-cce.popt
#failed: 5
#skipped: 529
CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 136
Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 136
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 -24338.791030114236 -24338.791030114251 2.83998e-15 0 -24338.791030114251-24338.791030114251-24338.791030114251-24338.791030114284-24338.791030114236-24338.791030114233-24338.791030114302-24338.791030114233-24338.791030114295-24338.791030114258-24338.791030114236-24338.791030114320-24338.791030114309-24338.791030114236-24338.791030114320-24338.791030114309-24338.791030114236-24338.791030114226-24338.791030114320-24338.791030114287-24338.791030114211-24338.791030114284-24338.791030114211-24338.791030114218ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 -5315.691187428922 -5315.6911874289226 1.53987e-14 0 -5315.691187428950-5315.691187428950-5315.691187428950-5315.691187428959-5315.691187428923-5315.691187428923-5315.691187428923-5315.691187429003-5315.691187428962-5315.691187428957-5315.691187428942-5315.691187428874-5315.691187428884-5315.691187428942-5315.691187428874-5315.691187428884-5315.691187428942-5315.691187428914-5315.691187428874-5315.691187428916-5315.691187428841-5315.691187428857-5315.691187428887-5315.691187428895ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 -242.815232497784 -242.81523249778601 2.48148e-14 0 -242.815232497783-242.815232497783-242.815232497783-242.815232497787-242.815232497788-242.815232497789-242.815232497789-242.815232497783-242.815232497787-242.815232497787-242.815232497786-242.815232497786-242.815232497787-242.815232497786-242.815232497786-242.815232497787-242.815232497786-242.815232497784-242.815232497786-242.815232497787-242.815232497788-242.815232497791-242.815232497789-242.815232497780ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 -30427.792798442733 -30427.792798442388 1.38691e-14 0 -30427.792798442802-30427.792798442802-30427.792798442802-30427.792798442733-30427.792798442239-30427.792798442086-30427.792798442388-30427.792798442199-30427.792798442104-30427.792798442144-30427.792798442810-30427.792798442435-30427.792798442431-30427.792798442810-30427.792798442435-30427.792798442431-30427.792798442810-30427.792798442097-30427.792798442435-30427.792798442308-30427.792798442319-30427.792798442188-30427.792798442249-30427.792798442235ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 -526.694446799817 -526.694446799817 3.88529e-15 0 -526.694446799817-526.694446799817-526.694446799817-526.694446799815-526.694446799819-526.694446799819-526.694446799817-526.694446799817-526.694446799818-526.694446799816-526.694446799817-526.694446799817-526.694446799815-526.694446799817-526.694446799817-526.694446799815-526.694446799817-526.694446799817-526.694446799817-526.694446799816-526.694446799815-526.694446799817-526.694446799817-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 -2260.822276847683 -2260.822276847683 1.66948e-14 0 -2260.822276847683-2260.822276847683-2260.822276847683-2260.822276847694-2260.822276847687-2260.822276847687-2260.822276847687-2260.822276847687-2260.822276847709-2260.822276847721-2260.822276847681-2260.822276847679-2260.822276847669-2260.822276847681-2260.822276847679-2260.822276847669-2260.822276847681-2260.822276847703-2260.822276847679-2260.822276847704-2260.822276847682-2260.822276847674-2260.822276847678-2260.822276847656ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 -21838.167125322823 -21838.167125322856 3.83153e-15 0 -21838.167125322816-21838.167125322816-21838.167125322816-21838.167125322812-21838.167125322849-21838.167125322874-21838.167125322874-21838.167125322874-21838.167125322856-21838.167125322867-21838.167125322849-21838.167125322892-21838.167125322885-21838.167125322849-21838.167125322892-21838.167125322885-21838.167125322849-21838.167125322885-21838.167125322892-21838.167125322783-21838.167125322772-21838.167125322860-21838.167125322871-21838.167125322798ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 -19017.203789898376 -19017.20378989838 1.31997e-14 0 -19017.203789898380-19017.203789898380-19017.203789898380-19017.203789898274-19017.203789898304-19017.203789898322-19017.203789898351-19017.203789898274-19017.203789898413-19017.203789898376-19017.203789898384-19017.203789898507-19017.203789898434-19017.203789898384-19017.203789898507-19017.203789898434-19017.203789898384-19017.203789898373-19017.203789898507-19017.203789898362-19017.203789898511-19017.203789898260-19017.203789898344-19017.203789898631ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 -24.642996122824 -24.642996122822002 0 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 -8135.267022793152 -8135.2670227931412 1.09561e-14 0 -8135.267022793163-8135.267022793163-8135.267022793163-8135.267022793159-8135.267022793098-8135.267022793145-8135.267022793112-8135.267022793167-8135.267022793094-8135.267022793102-8135.267022793159-8135.267022793124-8135.267022793141-8135.267022793159-8135.267022793124-8135.267022793141-8135.267022793159-8135.267022793128-8135.267022793124-8135.267022793154-8135.267022793183-8135.267022793052-8135.267022793120-8135.267022793124ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 -12.028666750855 -12.028666750855001 0 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 -21538.492056252682 -21538.492056252762 1.14856e-14 0 -21538.492056252860-21538.492056252860-21538.492056252860-21538.492056252922-21538.492056252693-21538.492056252770-21538.492056252693-21538.492056252690-21538.492056252664-21538.492056252722-21538.492056252839-21538.492056252762-21538.492056252755-21538.492056252839-21538.492056252762-21538.492056252755-21538.492056252839-21538.492056252664-21538.492056252762-21538.492056252824-21538.492056252657-21538.492056252719-21538.492056252788-21538.492056252515ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 -29092.102935137129 -29092.102935137118 4.62686e-15 0 -29092.102935137100-29092.102935137100-29092.102935137100-29092.102935137184-29092.102935137118-29092.102935137118-29092.102935137118-29092.102935137118-29092.102935137078-29092.102935137111-29092.102935137184-29092.102935137045-29092.102935137253-29092.102935137184-29092.102935137045-29092.102935137253-29092.102935137184-29092.102935137071-29092.102935137045-29092.102935137078-29092.102935137202-29092.102935137151-29092.102935137085-29092.102935137122ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 -2573.230344502089 -2573.2303445020871 1.23706e-15 0 -2573.230344502087-2573.230344502087-2573.230344502087-2573.230344502088-2573.230344502085-2573.230344502085-2573.230344502085-2573.230344502085-2573.230344502086-2573.230344502086-2573.230344502088-2573.230344502088-2573.230344502084-2573.230344502088-2573.230344502088-2573.230344502084-2573.230344502088-2573.230344502084-2573.230344502088-2573.230344502087-2573.230344502085-2573.230344502086-2573.230344502088-2573.230344502086ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 -37.800453482378 -37.800453482378998 2.63161e-14 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482378-37.800453482379-37.800453482378-37.800453482379-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 -36.624348718726 -36.624348718725997 0 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 -4755.162250522530 -4755.1622505225232 2.29518e-15 0 -4755.162250522522-4755.162250522522-4755.162250522522-4755.162250522534-4755.162250522523-4755.162250522523-4755.162250522523-4755.162250522523-4755.162250522521-4755.162250522521-4755.162250522526-4755.162250522523-4755.162250522520-4755.162250522526-4755.162250522523-4755.162250522520-4755.162250522526-4755.162250522526-4755.162250522523-4755.162250522524-4755.162250522526-4755.162250522530-4755.162250522531-4755.162250522527ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 -7580.953295739660 -7580.9532957396596 1.79957e-15 0 -7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739651-7580.953295739659-7580.953295739660-7580.953295739659-7580.953295739653-7580.953295739651-7580.953295739646-7580.953295739671-7580.953295739665-7580.953295739646-7580.953295739671-7580.953295739665-7580.953295739646-7580.953295739652-7580.953295739671-7580.953295739664-7580.953295739661-7580.953295739666-7580.953295739654-7580.953295739656ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 -32945.088998311236 -32945.088998311374 1.85515e-14 0 -32945.088998311381-32945.088998311381-32945.088998311381-32945.088998311367-32945.088998311396-32945.088998311374-32945.088998310843-32945.088998310763-32945.088998311425-32945.088998311207-32945.088998311265-32945.088998311410-32945.088998311418-32945.088998311265-32945.088998311410-32945.088998311418-32945.088998311265-32945.088998311134-32945.088998311410-32945.088998311454-32945.088998311541-32945.088998311323-32945.088998311214-32945.088998311250ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 -12.014421996940 -12.014421996939999 0 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 -32145.587504856194 -32145.587504856125 1.93524e-14 0 -32145.587504856205-32145.587504856205-32145.587504856205-32145.587504856059-32145.587504856194-32145.587504855524-32145.587504855503-32145.587504856267-32145.587504855997-32145.587504855950-32145.587504856125-32145.587504856401-32145.587504856292-32145.587504856125-32145.587504856401-32145.587504856292-32145.587504856125-32145.587504855830-32145.587504856401-32145.587504856423-32145.587504856023-32145.587504855957-32145.587504855932-32145.587504855870ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 -1380.064008932941 -1380.0640089329429 4.28365e-15 0 -1380.064008932943-1380.064008932943-1380.064008932943-1380.064008932942-1380.064008932944-1380.064008932944-1380.064008932944-1380.064008932944-1380.064008932944-1380.064008932942-1380.064008932943-1380.064008932940-1380.064008932937-1380.064008932943-1380.064008932940-1380.064008932937-1380.064008932943-1380.064008932943-1380.064008932940-1380.064008932939-1380.064008932943-1380.064008932946-1380.064008932941-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 -1048.280115347609 -1048.280115347603 2.19071e-14 0 -1048.280115347603-1048.280115347603-1048.280115347603-1048.280115347611-1048.280115347603-1048.280115347603-1048.280115347597-1048.280115347603-1048.280115347618-1048.280115347621-1048.280115347605-1048.280115347597-1048.280115347598-1048.280115347605-1048.280115347597-1048.280115347598-1048.280115347605-1048.280115347626-1048.280115347597-1048.280115347608-1048.280115347600-1048.280115347603-1048.280115347598-1048.280115347600ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 -7783.852858867027 -7783.8528588670251 1.07496e-14 0 -7783.852858867025-7783.852858867025-7783.852858867025-7783.852858867076-7783.852858867072-7783.852858867029-7783.852858867072-7783.852858866991-7783.852858867072-7783.852858867006-7783.852858867042-7783.852858866949-7783.852858866974-7783.852858867042-7783.852858866949-7783.852858866974-7783.852858867042-7783.852858866971-7783.852858866949-7783.852858867014-7783.852858866951-7783.852858867109-7783.852858867001-7783.852858867025ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 -1660.947580362269 -1660.9475803622661 4.10682e-15 0 -1660.947580362263-1660.947580362263-1660.947580362263-1660.947580362264-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362264-1660.947580362273-1660.947580362269-1660.947580362269-1660.947580362270-1660.947580362269-1660.947580362269-1660.947580362270-1660.947580362269-1660.947580362269-1660.947580362269-1660.947580362261-1660.947580362266-1660.947580362266-1660.947580362272-1660.947580362266ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 -12424.359254432462 -12424.359254432437 4.24575e-15 0 -12424.359254432406-12424.359254432406-12424.359254432406-12424.359254432453-12424.359254432422-12424.359254432422-12424.359254432422-12424.359254432422-12424.359254432440-12424.359254432424-12424.359254432437-12424.359254432446-12424.359254432453-12424.359254432437-12424.359254432446-12424.359254432453-12424.359254432437-12424.359254432411-12424.359254432446-12424.359254432446-12424.359254432435-12424.359254432464-12424.359254432407-12424.359254432489ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 -13365.376348109839 -13365.376348109801 4.49121e-15 0 -13365.376348109767-13365.376348109767-13365.376348109767-13365.376348109805-13365.376348109801-13365.376348109801-13365.376348109801-13365.376348109801-13365.376348109825-13365.376348109861-13365.376348109792-13365.376348109776-13365.376348109834-13365.376348109792-13365.376348109776-13365.376348109834-13365.376348109792-13365.376348109818-13365.376348109776-13365.376348109845-13365.376348109814-13365.376348109816-13365.376348109796-13365.376348109772ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 -28975.418149043584 -28975.418149043573 2.38553e-15 0 -28975.418149043551-28975.418149043551-28975.418149043551-28975.418149043577-28975.418149043540-28975.418149043540-28975.418149043540-28975.418149043540-28975.418149043544-28975.418149043566-28975.418149043642-28975.418149043588-28975.418149043595-28975.418149043642-28975.418149043588-28975.418149043595-28975.418149043642-28975.418149043613-28975.418149043588-28975.418149043628-28975.418149043573-28975.418149043573-28975.418149043573-28975.418149043635ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 -11038.900942216243 -11038.90094221626 2.14214e-15 0 -11038.900942216258-11038.900942216258-11038.900942216258-11038.900942216243-11038.900942216284-11038.900942216284-11038.900942216284-11038.900942216284-11038.900942216247-11038.900942216245-11038.900942216247-11038.900942216269-11038.900942216269-11038.900942216247-11038.900942216269-11038.900942216269-11038.900942216247-11038.900942216236-11038.900942216269-11038.900942216271-11038.900942216247-11038.900942216260-11038.900942216238-11038.900942216267ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 -24.155930244393 -24.155930244393002 0 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 -1269.185907354050 -1269.18590735405 2.32894e-15 0 -1269.185907354051-1269.185907354051-1269.185907354051-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354051-1269.185907354050-1269.185907354047-1269.185907354051-1269.185907354050-1269.185907354047-1269.185907354051-1269.185907354050-1269.185907354050-1269.185907354052-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 -31274.345815344659 -31274.345815344663 3.25709e-15 0 -31274.345815344659-31274.345815344659-31274.345815344659-31274.345815344765-31274.345815344663-31274.345815344663-31274.345815344663-31274.345815344663-31274.345815344681-31274.345815344710-31274.345815344725-31274.345815344655-31274.345815344652-31274.345815344725-31274.345815344655-31274.345815344652-31274.345815344725-31274.345815344634-31274.345815344655-31274.345815344630-31274.345815344666-31274.345815344699-31274.345815344648-31274.345815344692ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 -24256.533496930944 -24256.533496930606 1.64977e-14 0 -24256.533496931006-24256.533496931006-24256.533496931006-24256.533496930784-24256.533496930588-24256.533496930588-24256.533496930493-24256.533496930686-24256.533496930617-24256.533496930606-24256.533496930901-24256.533496930599-24256.533496930613-24256.533496930901-24256.533496930599-24256.533496930613-24256.533496930901-24256.533496930286-24256.533496930599-24256.533496930551-24256.533496930413-24256.533496930570-24256.533496930602-24256.533496930413ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 -141.305136524845 -141.30513652484399 7.24094e-15 0 -141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524844ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 -10382.687670791604 -10382.687670791602 1.22636e-15 0 -10382.687670791607-10382.687670791607-10382.687670791607-10382.687670791614-10382.687670791593-10382.687670791602-10382.687670791593-10382.687670791602-10382.687670791604-10382.687670791598-10382.687670791598-10382.687670791600-10382.687670791611-10382.687670791598-10382.687670791600-10382.687670791611-10382.687670791598-10382.687670791594-10382.687670791600-10382.687670791602-10382.687670791593-10382.687670791613-10382.687670791594-10382.687670791605ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 -2076.605271023545 -2076.605271023534 4.81769e-15 0 -2076.605271023534-2076.605271023534-2076.605271023534-2076.605271023531-2076.605271023524-2076.605271023524-2076.605271023524-2076.605271023535-2076.605271023534-2076.605271023534-2076.605271023534-2076.605271023537-2076.605271023532-2076.605271023534-2076.605271023537-2076.605271023532-2076.605271023534-2076.605271023537-2076.605271023537-2076.605271023534-2076.605271023531-2076.605271023534-2076.605271023536-2076.605271023542ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 -0.457648648451 -0.45764864845100001 0 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 -2.855160426154 -2.8551604261539998 0 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 -14315.157855084748 -14315.157855084737 2.28721e-15 0 -14315.157855084728-14315.157855084728-14315.157855084728-14315.157855084732-14315.157855084752-14315.157855084752-14315.157855084752-14315.157855084752-14315.157855084735-14315.157855084730-14315.157855084704-14315.157855084752-14315.157855084735-14315.157855084704-14315.157855084752-14315.157855084735-14315.157855084704-14315.157855084739-14315.157855084752-14315.157855084737-14315.157855084726-14315.157855084744-14315.157855084763-14315.157855084739ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 -18489.969415112271 -18489.969415112293 3.73833e-15 0 -18489.969415112311-18489.969415112311-18489.969415112311-18489.969415112351-18489.969415112326-18489.969415112326-18489.969415112249-18489.969415112249-18489.969415112329-18489.969415112228-18489.969415112308-18489.969415112286-18489.969415112289-18489.969415112308-18489.969415112286-18489.969415112289-18489.969415112308-18489.969415112293-18489.969415112286-18489.969415112293-18489.969415112275-18489.969415112224-18489.969415112337-18489.969415112224ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 -12061.463640656326 -12061.463640656366 6.63564e-15 0 -12061.463640656359-12061.463640656359-12061.463640656359-12061.463640656370-12061.463640656366-12061.463640656366-12061.463640656366-12061.463640656366-12061.463640656364-12061.463640656344-12061.463640656431-12061.463640656366-12061.463640656446-12061.463640656431-12061.463640656366-12061.463640656446-12061.463640656431-12061.463640656355-12061.463640656366-12061.463640656370-12061.463640656344-12061.463640656415-12061.463640656375-12061.463640656391ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 -6277.337937891358 -6277.3379378913569 1.88351e-15 0 -6277.337937891354-6277.337937891354-6277.337937891354-6277.337937891366-6277.337937891353-6277.337937891353-6277.337937891353-6277.337937891353-6277.337937891356-6277.337937891356-6277.337937891357-6277.337937891358-6277.337937891360-6277.337937891357-6277.337937891358-6277.337937891360-6277.337937891357-6277.337937891360-6277.337937891358-6277.337937891345-6277.337937891356-6277.337937891360-6277.337937891366-6277.337937891363ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 -5742.002592064516 -5742.0025920645303 4.11823e-15 0 -5742.002592064530-5742.002592064530-5742.002592064530-5742.002592064521-5742.002592064528-5742.002592064528-5742.002592064528-5742.002592064528-5742.002592064534-5742.002592064543-5742.002592064525-5742.002592064533-5742.002592064554-5742.002592064525-5742.002592064533-5742.002592064554-5742.002592064525-5742.002592064520-5742.002592064533-5742.002592064538-5742.002592064530-5742.002592064513-5742.002592064520-5742.002592064522ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 -16809.392853649279 -16809.392853649257 5.62706e-15 0 -16809.392853649300-16809.392853649300-16809.392853649300-16809.392853649235-16809.392853649249-16809.392853649249-16809.392853649249-16809.392853649249-16809.392853649337-16809.392853649224-16809.392853649271-16809.392853649257-16809.392853649239-16809.392853649271-16809.392853649257-16809.392853649239-16809.392853649271-16809.392853649246-16809.392853649257-16809.392853649289-16809.392853649195-16809.392853649351-16809.392853649268-16809.392853649326ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 -599.894767798057 -599.89476779805796 1.51609e-15 0 -599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 -1202.238539503363 -1202.2385395033709 4.16076e-15 0 -1202.238539503369-1202.238539503369-1202.238539503369-1202.238539503366-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503376-1202.238539503376-1202.238539503368-1202.238539503375-1202.238539503372-1202.238539503368-1202.238539503375-1202.238539503372-1202.238539503368-1202.238539503375-1202.238539503375-1202.238539503373-1202.238539503372-1202.238539503373-1202.238539503371-1202.238539503366ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 -8907.178393448085 -8907.1783934482282 1.49078e-14 0 -8907.178393448095-8907.178393448095-8907.178393448095-8907.178393448305-8907.178393448330-8907.178393448134-8907.178393448286-8907.178393448310-8907.178393448143-8907.178393448148-8907.178393448228-8907.178393448263-8907.178393448256-8907.178393448228-8907.178393448263-8907.178393448256-8907.178393448228-8907.178393448359-8907.178393448263-8907.178393448155-8907.178393448228-8907.178393448328-8907.178393448257-8907.178393448216ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 -7.448964316275 -7.4489643162750001 0 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 -33560.761446558608 -33560.761446558681 3.25199e-15 0 -33560.761446558587-33560.761446558587-33560.761446558587-33560.761446558718-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558681-33560.761446558710-33560.761446558688-33560.761446558572-33560.761446558710-33560.761446558688-33560.761446558572-33560.761446558710-33560.761446558688-33560.761446558688-33560.761446558667-33560.761446558688-33560.761446558754-33560.761446558667-33560.761446558725ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 -13847.754838320039 -13847.754838319986 4.07204e-15 0 -13847.754838319986-13847.754838319986-13847.754838319986-13847.754838320010-13847.754838319945-13847.754838319945-13847.754838319945-13847.754838319945-13847.754838320023-13847.754838320014-13847.754838320043-13847.754838319976-13847.754838320032-13847.754838320043-13847.754838319976-13847.754838320032-13847.754838320043-13847.754838319972-13847.754838319976-13847.754838320003-13847.754838319959-13847.754838320001-13847.754838320021-13847.754838320030ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 -32034.920390459069 -32034.92039045901 5.79171e-15 0 -32034.920390458985-32034.920390458985-32034.920390458985-32034.920390458992-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390458981-32034.920390459010-32034.920390459003-32034.920390458912-32034.920390459047-32034.920390459003-32034.920390458912-32034.920390459047-32034.920390459003-32034.920390458999-32034.920390458912-32034.920390459105-32034.920390459054-32034.920390459160-32034.920390459054-32034.920390459196ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 -199.838235999813 -199.838235999814 1.50757e-14 0 -199.838235999813-199.838235999813-199.838235999813-199.838235999815-199.838235999816-199.838235999816-199.838235999816-199.838235999816-199.838235999817-199.838235999816-199.838235999813-199.838235999814-199.838235999814-199.838235999813-199.838235999814-199.838235999814-199.838235999813-199.838235999815-199.838235999814-199.838235999813-199.838235999815-199.838235999814-199.838235999814-199.838235999811ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 -1148.426745992361 -1148.4267459923581 3.36578e-15 0 -1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992362-1148.426745992357-1148.426745992357-1148.426745992357-1148.426745992357-1148.426745992355-1148.426745992357-1148.426745992358-1148.426745992356-1148.426745992359-1148.426745992358-1148.426745992356-1148.426745992359-1148.426745992358-1148.426745992356-1148.426745992356-1148.426745992356-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 -7.280764062212 -7.2807640622119996 0 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 -54.324392743876 -54.324392743875997 0 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 -162.164361900047 -162.16436190005001 6.30953e-15 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900049-162.164361900050-162.164361900049-162.164361900050-162.164361900049-162.164361900050-162.164361900049-162.164361900050-162.164361900050-162.164361900049-162.164361900050-162.164361900050-162.164361900049-162.164361900049-162.164361900050-162.164361900049-162.164361900049-162.164361900050-162.164361900049-162.164361900051ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 -3788.706944734586 -3788.7069447346048 3.36076e-15 0 -3788.706944734602-3788.706944734602-3788.706944734602-3788.706944734610-3788.706944734606-3788.706944734606-3788.706944734602-3788.706944734606-3788.706944734605-3788.706944734608-3788.706944734602-3788.706944734604-3788.706944734605-3788.706944734602-3788.706944734604-3788.706944734605-3788.706944734602-3788.706944734608-3788.706944734604-3788.706944734609-3788.706944734613-3788.706944734592-3788.706944734608-3788.706944734593ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 -9285.360557295497 -9285.3605572954912 3.13438e-15 0 -9285.360557295500-9285.360557295500-9285.360557295500-9285.360557295491-9285.360557295498-9285.360557295511-9285.360557295513-9285.360557295478-9285.360557295509-9285.360557295480-9285.360557295482-9285.360557295504-9285.360557295491-9285.360557295482-9285.360557295504-9285.360557295491-9285.360557295482-9285.360557295488-9285.360557295504-9285.360557295520-9285.360557295475-9285.360557295475-9285.360557295517-9285.360557295484ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 -128.741292431383 -128.74129243138299 7.72681e-15 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431382-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431382-128.741292431382-128.741292431383-128.741292431382-128.741292431382-128.741292431383-128.741292431383-128.741292431382-128.741292431382-128.741292431382-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 -1507.584369129009 -1507.5843691290081 4.67542e-15 0 -1507.584369129008-1507.584369129008-1507.584369129008-1507.584369129001-1507.584369129003-1507.584369129003-1507.584369129003-1507.584369129003-1507.584369129003-1507.584369129011-1507.584369129011-1507.584369129008-1507.584369129003-1507.584369129011-1507.584369129008-1507.584369129003-1507.584369129011-1507.584369129008-1507.584369129008-1507.584369129005-1507.584369129010-1507.584369129009-1507.584369129005-1507.584369129010ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 -32781.062987846963 -32781.062987846992 2.66347e-15 0 -32781.062987846963-32781.062987846963-32781.062987846963-32781.062987847021-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846955-32781.062987846919-32781.062987846904-32781.062987847006-32781.062987847021-32781.062987846904-32781.062987847006-32781.062987847021-32781.062987846904-32781.062987846955-32781.062987847006-32781.062987847021-32781.062987846970-32781.062987846992-32781.062987847043-32781.062987846934ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 -26324.227023421838 -26324.227023421867 3.45497e-15 0 -26324.227023421823-26324.227023421823-26324.227023421823-26324.227023421900-26324.227023421958-26324.227023421958-26324.227023421958-26324.227023421958-26324.227023421889-26324.227023421874-26324.227023421852-26324.227023421801-26324.227023421867-26324.227023421852-26324.227023421801-26324.227023421867-26324.227023421852-26324.227023421889-26324.227023421801-26324.227023421870-26324.227023421885-26324.227023421896-26324.227023421816-26324.227023421856ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 -74.916452218172 -74.916452218171997 0 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 -16293.593739778924 -16293.59373977892 4.35389e-15 0 -16293.593739778948-16293.593739778948-16293.593739778948-16293.593739778946-16293.593739778922-16293.593739778922-16293.593739778922-16293.593739778922-16293.593739778911-16293.593739778849-16293.593739778915-16293.593739778917-16293.593739778920-16293.593739778915-16293.593739778917-16293.593739778920-16293.593739778915-16293.593739778962-16293.593739778917-16293.593739778933-16293.593739778966-16293.593739778920-16293.593739778937-16293.593739778897ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 -341.025422074612 -341.025422074613 5.83393e-15 0 -341.025422074614-341.025422074614-341.025422074614-341.025422074614-341.025422074614-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074613-341.025422074611-341.025422074613-341.025422074613-341.025422074611-341.025422074613-341.025422074613-341.025422074611-341.025422074613-341.025422074613-341.025422074614-341.025422074613-341.025422074613-341.025422074612-341.025422074612ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 -25009.637645804374 -25009.637645804338 3.34565e-15 0 -25009.637645804338-25009.637645804338-25009.637645804338-25009.637645804418-25009.637645804320-25009.637645804320-25009.637645804320-25009.637645804320-25009.637645804385-25009.637645804341-25009.637645804360-25009.637645804349-25009.637645804334-25009.637645804360-25009.637645804349-25009.637645804334-25009.637645804360-25009.637645804381-25009.637645804349-25009.637645804349-25009.637645804385-25009.637645804272-25009.637645804254-25009.637645804287ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 -19523.620036653581 -19523.620036653516 3.35407e-15 0 -19523.620036653545-19523.620036653545-19523.620036653545-19523.620036653498-19523.620036653516-19523.620036653516-19523.620036653516-19523.620036653516-19523.620036653574-19523.620036653483-19523.620036653479-19523.620036653534-19523.620036653465-19523.620036653479-19523.620036653534-19523.620036653465-19523.620036653479-19523.620036653494-19523.620036653534-19523.620036653538-19523.620036653505-19523.620036653581-19523.620036653549-19523.620036653574ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 -4937.941493761939 -4937.9414937619276 3.6837e-15 0 -4937.941493761928-4937.941493761928-4937.941493761928-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761929-4937.941493761932-4937.941493761916-4937.941493761909-4937.941493761928-4937.941493761931-4937.941493761909-4937.941493761928-4937.941493761931-4937.941493761909-4937.941493761939-4937.941493761928-4937.941493761912-4937.941493761930-4937.941493761912-4937.941493761923-4937.941493761923ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 -9651.249736044852 -9651.2497360448961 4.14638e-15 0 -9651.249736044872-9651.249736044872-9651.249736044872-9651.249736044856-9651.249736044880-9651.249736044880-9651.249736044880-9651.249736044880-9651.249736044898-9651.249736044900-9651.249736044900-9651.249736044896-9651.249736044896-9651.249736044900-9651.249736044896-9651.249736044896-9651.249736044900-9651.249736044922-9651.249736044896-9651.249736044883-9651.249736044902-9651.249736044898-9651.249736044927-9651.249736044896ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 -20670.502303047491 -20670.502303047502 4.39996e-15 0 -20670.502303047451-20670.502303047451-20670.502303047451-20670.502303047517-20670.502303047502-20670.502303047502-20670.502303047502-20670.502303047502-20670.502303047466-20670.502303047488-20670.502303047531-20670.502303047469-20670.502303047495-20670.502303047531-20670.502303047469-20670.502303047495-20670.502303047531-20670.502303047411-20670.502303047469-20670.502303047509-20670.502303047491-20670.502303047513-20670.502303047517-20670.502303047524ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 -8895.969300207891 -8895.9693002079184 2.24921e-15 0 -8895.969300207928-8895.969300207928-8895.969300207928-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207911-8895.969300207935-8895.969300207926-8895.969300207917-8895.969300207929-8895.969300207926-8895.969300207917-8895.969300207929-8895.969300207926-8895.969300207906-8895.969300207917-8895.969300207918-8895.969300207938-8895.969300207911-8895.969300207920-8895.969300207915ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 -16995.855824396451 -16995.855824396473 1.71241e-15 0 -16995.855824396443-16995.855824396443-16995.855824396443-16995.855824396447-16995.855824396476-16995.855824396476-16995.855824396476-16995.855824396476-16995.855824396494-16995.855824396469-16995.855824396473-16995.855824396484-16995.855824396465-16995.855824396473-16995.855824396484-16995.855824396465-16995.855824396473-16995.855824396498-16995.855824396484-16995.855824396462-16995.855824396465-16995.855824396458-16995.855824396462-16995.855824396451ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 -27028.459891878771 -27028.459891878887 4.84553e-15 0 -27028.459891878887-27028.459891878887-27028.459891878887-27028.459891878920-27028.459891879018-27028.459891879018-27028.459891879018-27028.459891879018-27028.459891878916-27028.459891878938-27028.459891878963-27028.459891878869-27028.459891878862-27028.459891878963-27028.459891878869-27028.459891878862-27028.459891878963-27028.459891878774-27028.459891878869-27028.459891878887-27028.459891878927-27028.459891878865-27028.459891878934-27028.459891878832ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 -14723.104398983784 -14723.104398983767 1.72965e-15 0 -14723.104398983762-14723.104398983762-14723.104398983762-14723.104398983793-14723.104398983767-14723.104398983767-14723.104398983767-14723.104398983767-14723.104398983756-14723.104398983782-14723.104398983764-14723.104398983778-14723.104398983773-14723.104398983764-14723.104398983778-14723.104398983773-14723.104398983764-14723.104398983774-14723.104398983778-14723.104398983756-14723.104398983760-14723.104398983765-14723.104398983744-14723.104398983754ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 -2936.319637163677 -2936.31963716368 2.32305e-15 0 -2936.319637163687-2936.319637163687-2936.319637163687-2936.319637163684-2936.319637163679-2936.319637163679-2936.319637163679-2936.319637163679-2936.319637163677-2936.319637163680-2936.319637163682-2936.319637163676-2936.319637163685-2936.319637163682-2936.319637163676-2936.319637163685-2936.319637163682-2936.319637163679-2936.319637163676-2936.319637163680-2936.319637163679-2936.319637163680-2936.319637163685-2936.319637163676ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 -15779.783125021524 -15779.783125021424 4.38039e-15 0 -15779.783125021424-15779.783125021424-15779.783125021424-15779.783125021442-15779.783125021402-15779.783125021402-15779.783125021402-15779.783125021402-15779.783125021448-15779.783125021411-15779.783125021435-15779.783125021404-15779.783125021455-15779.783125021435-15779.783125021404-15779.783125021455-15779.783125021435-15779.783125021371-15779.783125021404-15779.783125021493-15779.783125021408-15779.783125021486-15779.783125021444-15779.783125021468ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 -4682.991529519688 -4682.9915295196852 3.69003e-15 0 -4682.991529519672-4682.991529519672-4682.991529519672-4682.991529519668-4682.991529519685-4682.991529519685-4682.991529519685-4682.991529519685-4682.991529519688-4682.991529519697-4682.991529519672-4682.991529519699-4682.991529519677-4682.991529519672-4682.991529519699-4682.991529519677-4682.991529519672-4682.991529519698-4682.991529519699-4682.991529519674-4682.991529519671-4682.991529519692-4682.991529519688-4682.991529519690ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 -21819.776384259414 -21819.776384259447 2.66766e-15 0 -21819.776384259498-21819.776384259498-21819.776384259498-21819.776384259414-21819.776384259425-21819.776384259425-21819.776384259483-21819.776384259425-21819.776384259410-21819.776384259461-21819.776384259469-21819.776384259447-21819.776384259465-21819.776384259469-21819.776384259447-21819.776384259465-21819.776384259469-21819.776384259443-21819.776384259447-21819.776384259450-21819.776384259403-21819.776384259389-21819.776384259421-21819.776384259436ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 -4438.882360361475 -4438.8823603614846 4.71253e-15 0 -4438.882360361486-4438.882360361486-4438.882360361486-4438.882360361479-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361506-4438.882360361479-4438.882360361492-4438.882360361475-4438.882360361481-4438.882360361492-4438.882360361475-4438.882360361481-4438.882360361492-4438.882360361470-4438.882360361475-4438.882360361473-4438.882360361476-4438.882360361477-4438.882360361475-4438.882360361488ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 -398.093297681921 -398.09329768192299 4.99762e-15 0 -398.093297681924-398.093297681924-398.093297681924-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681923-398.093297681922-398.093297681922-398.093297681921-398.093297681923-398.093297681923-398.093297681921-398.093297681923-398.093297681923-398.093297681921-398.093297681924-398.093297681923-398.093297681923-398.093297681923-398.093297681921-398.093297681924-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 -6310.230407621436 -6310.2304076214186 3.31499e-15 0 -6310.230407621398-6310.230407621398-6310.230407621398-6310.230407621399-6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621410-6310.230407621399-6310.230407621406-6310.230407621438-6310.230407621413-6310.230407621406-6310.230407621438-6310.230407621413-6310.230407621406-6310.230407621431-6310.230407621438-6310.230407621428-6310.230407621418-6310.230407621433-6310.230407621419-6310.230407621435ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 -758.665287388325 -758.66528738832801 5.24479e-15 0 -758.665287388329-758.665287388329-758.665287388329-758.665287388332-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388327-758.665287388331-758.665287388331-758.665287388325-758.665287388327-758.665287388331-758.665287388325-758.665287388327-758.665287388331-758.665287388328-758.665287388325-758.665287388332-758.665287388326-758.665287388326-758.665287388329-758.665287388327ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 -2401.120959563841 -2401.1209595638529 3.03023e-15 0 -2401.120959563860-2401.120959563860-2401.120959563860-2401.120959563850-2401.120959563853-2401.120959563853-2401.120959563853-2401.120959563853-2401.120959563849-2401.120959563860-2401.120959563854-2401.120959563853-2401.120959563852-2401.120959563854-2401.120959563853-2401.120959563852-2401.120959563854-2401.120959563854-2401.120959563853-2401.120959563854-2401.120959563848-2401.120959563853-2401.120959563853-2401.120959563850ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 -289.360567005378 -289.36056700537898 3.53601e-15 0 -289.360567005380-289.360567005380-289.360567005380-289.360567005379-289.360567005380-289.360567005380-289.360567005380-289.360567005380-289.360567005379-289.360567005380-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005380-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 -10038.122558654788 -10038.12255865483 2.89933e-15 0 -10038.122558654821-10038.122558654821-10038.122558654821-10038.122558654821-10038.122558654832-10038.122558654832-10038.122558654832-10038.122558654832-10038.122558654801-10038.122558654821-10038.122558654837-10038.122558654830-10038.122558654806-10038.122558654837-10038.122558654830-10038.122558654806-10038.122558654837-10038.122558654843-10038.122558654830-10038.122558654815-10038.122558654830-10038.122558654839-10038.122558654833-10038.122558654817ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 -6019.814831869649 -6019.8148318696631 2.87059e-15 0 -6019.814831869679-6019.814831869679-6019.814831869679-6019.814831869659-6019.814831869674-6019.814831869674-6019.814831869674-6019.814831869674-6019.814831869668-6019.814831869660-6019.814831869646-6019.814831869663-6019.814831869667-6019.814831869646-6019.814831869663-6019.814831869667-6019.814831869646-6019.814831869659-6019.814831869663-6019.814831869660-6019.814831869659-6019.814831869654-6019.814831869649-6019.814831869679ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 -3129.388218546485 -3129.3882185464859 4.06882e-15 0 -3129.388218546484-3129.388218546484-3129.388218546484-3129.388218546480-3129.388218546474-3129.388218546474-3129.388218546474-3129.388218546474-3129.388218546484-3129.388218546487-3129.388218546489-3129.388218546493-3129.388218546486-3129.388218546489-3129.388218546493-3129.388218546486-3129.388218546489-3129.388218546487-3129.388218546493-3129.388218546493-3129.388218546473-3129.388218546491-3129.388218546494-3129.388218546489ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 -14795.474901677364 -14795.474901677384 5.90123e-15 0 -14795.474901677408-14795.474901677408-14795.474901677408-14795.474901677373-14795.474901677357-14795.474901677357-14795.474901677357-14795.474901677357-14795.474901677379-14795.474901677402-14795.474901677375-14795.474901677384-14795.474901677388-14795.474901677375-14795.474901677384-14795.474901677388-14795.474901677375-14795.474901677426-14795.474901677384-14795.474901677395-14795.474901677386-14795.474901677353-14795.474901677297-14795.474901677368ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 -11229.649115708382 -11229.649115708371 2.42971e-15 0 -11229.649115708378-11229.649115708378-11229.649115708378-11229.649115708351-11229.649115708375-11229.649115708375-11229.649115708375-11229.649115708375-11229.649115708366-11229.649115708371-11229.649115708367-11229.649115708371-11229.649115708356-11229.649115708367-11229.649115708371-11229.649115708356-11229.649115708367-11229.649115708373-11229.649115708371-11229.649115708349-11229.649115708398-11229.649115708382-11229.649115708386-11229.649115708349ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 -4206.714144398905 -4206.7141443988912 5.83742e-15 0 -4206.714144398901-4206.714144398901-4206.714144398901-4206.714144398881-4206.714144398888-4206.714144398888-4206.714144398888-4206.714144398888-4206.714144398890-4206.714144398893-4206.714144398900-4206.714144398890-4206.714144398891-4206.714144398900-4206.714144398890-4206.714144398891-4206.714144398900-4206.714144398911-4206.714144398890-4206.714144398905-4206.714144398897-4206.714144398867-4206.714144398902-4206.714144398892ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 -6614.277191170443 -6614.2771911704303 3.16261e-15 0 -6614.277191170413-6614.277191170413-6614.277191170413-6614.277191170437-6614.277191170422-6614.277191170422-6614.277191170422-6614.277191170422-6614.277191170433-6614.277191170431-6614.277191170439-6614.277191170430-6614.277191170438-6614.277191170439-6614.277191170430-6614.277191170438-6614.277191170439-6614.277191170419-6614.277191170430-6614.277191170429-6614.277191170425-6614.277191170431-6614.277191170409-6614.277191170431ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 -24362.665311390039 -24362.66531139001 2.98652e-15 0 -24362.665311390010-24362.665311390010-24362.665311390010-24362.665311390007-24362.665311390039-24362.665311390039-24362.665311390039-24362.665311390039-24362.665311389967-24362.665311390032-24362.665311390014-24362.665311389963-24362.665311390043-24362.665311390014-24362.665311389963-24362.665311390043-24362.665311390014-24362.665311389992-24362.665311389963-24362.665311389970-24362.665311390057-24362.665311389967-24362.665311389937-24362.665311389945ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 -849.069869775765 -849.069869775764 4.68635e-15 0 -849.069869775763-849.069869775763-849.069869775763-849.069869775762-849.069869775760-849.069869775760-849.069869775760-849.069869775760-849.069869775761-849.069869775766-849.069869775767-849.069869775764-849.069869775765-849.069869775767-849.069869775764-849.069869775765-849.069869775767-849.069869775765-849.069869775764-849.069869775766-849.069869775762-849.069869775764-849.069869775766-849.069869775762ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 -18964.980392422782 -18964.980392422727 3.83652e-15 0 -18964.980392422691-18964.980392422691-18964.980392422691-18964.980392422724-18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422756-18964.980392422771-18964.980392422716-18964.980392422753-18964.980392422800-18964.980392422716-18964.980392422753-18964.980392422800-18964.980392422716-18964.980392422727-18964.980392422753-18964.980392422734-18964.980392422684-18964.980392422676-18964.980392422716-18964.980392422698ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 -12943.673231341332 -12943.67323134125 2.2485e-15 0 -12943.673231341230-12943.673231341230-12943.673231341230-12943.673231341267-12943.673231341272-12943.673231341272-12943.673231341272-12943.673231341272-12943.673231341250-12943.673231341279-12943.673231341230-12943.673231341252-12943.673231341239-12943.673231341230-12943.673231341252-12943.673231341239-12943.673231341230-12943.673231341247-12943.673231341252-12943.673231341234-12943.673231341256-12943.673231341252-12943.673231341272-12943.673231341250ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 -25598.130377186080 -25598.130377186077 3.26874e-15 0 -25598.130377186029-25598.130377186029-25598.130377186029-25598.130377186131-25598.130377186157-25598.130377186128-25598.130377186077-25598.130377186160-25598.130377186095-25598.130377186091-25598.130377186048-25598.130377186048-25598.130377186135-25598.130377186048-25598.130377186048-25598.130377186135-25598.130377186048-25598.130377186091-25598.130377186048-25598.130377186098-25598.130377186084-25598.130377186044-25598.130377186051-25598.130377186058ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 -941.660675122609 -941.66067512260997 5.31213e-15 0 -941.660675122611-941.660675122611-941.660675122611-941.660675122610-941.660675122610-941.660675122610-941.660675122610-941.660675122610-941.660675122608-941.660675122612-941.660675122606-941.660675122612-941.660675122610-941.660675122606-941.660675122612-941.660675122610-941.660675122606-941.660675122607-941.660675122612-941.660675122607-941.660675122605-941.660675122606-941.660675122611-941.660675122611ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 -15283.018032218348 -15283.018032218402 2.85649e-15 0 -15283.018032218417-15283.018032218417-15283.018032218417-15283.018032218370-15283.018032218359-15283.018032218359-15283.018032218359-15283.018032218359-15283.018032218379-15283.018032218370-15283.018032218370-15283.018032218444-15283.018032218375-15283.018032218370-15283.018032218444-15283.018032218375-15283.018032218370-15283.018032218406-15283.018032218444-15283.018032218406-15283.018032218441-15283.018032218435-15283.018032218402-15283.018032218430ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 -5307.534782330825 -5307.5347823308357 1.88495e-15 0 -5307.534782330828-5307.534782330828-5307.534782330828-5307.534782330833-5307.534782330841-5307.534782330836-5307.534782330838-5307.534782330836-5307.534782330834-5307.534782330842-5307.534782330828-5307.534782330839-5307.534782330839-5307.534782330828-5307.534782330839-5307.534782330839-5307.534782330828-5307.534782330837-5307.534782330839-5307.534782330827-5307.534782330830-5307.534782330826-5307.534782330837-5307.534782330826ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 -3333.557345854181 -3333.557345854189 3.95604e-15 0 -3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854189-3333.557345854193-3333.557345854193-3333.557345854193-3333.557345854193-3333.557345854197-3333.557345854202-3333.557345854183-3333.557345854187-3333.557345854188-3333.557345854183-3333.557345854187-3333.557345854188-3333.557345854183-3333.557345854197-3333.557345854187-3333.557345854178-3333.557345854183-3333.557345854192-3333.557345854195-3333.557345854191ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 -13395.794054369167 -13395.794054369193 4.07364e-15 0 -13395.794054369138-13395.794054369138-13395.794054369138-13395.794054369195-13395.794054369162-13395.794054369162-13395.794054369162-13395.794054369162-13395.794054369195-13395.794054369193-13395.794054369204-13395.794054369209-13395.794054369188-13395.794054369204-13395.794054369209-13395.794054369188-13395.794054369204-13395.794054369153-13395.794054369209-13395.794054369153-13395.794054369242-13395.794054369209-13395.794054369200-13395.794054369188ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 -1699.535304184783 -1699.5353041847841 1.20407e-15 0 -1699.535304184786-1699.535304184786-1699.535304184786-1699.535304184784-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184786-1699.535304184782-1699.535304184784-1699.535304184786-1699.535304184782-1699.535304184784-1699.535304184782-1699.535304184786-1699.535304184782-1699.535304184784-1699.535304184784-1699.535304184783-1699.535304184784ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 -3536.662607697585 -3536.662607697579 5.65756e-15 0 -3536.662607697571-3536.662607697571-3536.662607697571-3536.662607697582-3536.662607697581-3536.662607697581-3536.662607697581-3536.662607697581-3536.662607697577-3536.662607697566-3536.662607697559-3536.662607697576-3536.662607697581-3536.662607697559-3536.662607697576-3536.662607697581-3536.662607697559-3536.662607697589-3536.662607697576-3536.662607697579-3536.662607697580-3536.662607697584-3536.662607697578-3536.662607697583ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 -37.799871796427 -37.799871796426999 2.65045e-14 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796427-37.799871796427-37.799871796426-37.799871796427-37.799871796427ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 -37.758721798835 -37.758721798834998 2.63452e-14 0 -37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798834-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798835ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 -37.801438870459 -37.801438870459002 0 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 -23.517790822114 -23.517790822115 0 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 -23.437623684262 -23.437623684262 0 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 -0.499999999830 -0.49999999982999999 0 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 -1.399307796698 -1.3993077966980001 0 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 -1.336212351224 -1.3362123512240001 0 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 -1.416270865184 -1.4162708651839999 0 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 -1.344280962964 -1.344280962964 0 0 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 -1.408879880895 -1.408879880907 0 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 -19601.624766751498 -19601.624766751411 6.49585e-15 0 -19601.624766751458-19601.624766751458-19601.624766751458-19601.624766751356-19601.624766751422-19601.624766751469-19601.624766751538-19601.624766751454-19601.624766751444-19601.624766751491-19601.624766751323-19601.624766751411-19601.624766751349-19601.624766751323-19601.624766751411-19601.624766751349-19601.624766751323-19601.624766751404-19601.624766751411-19601.624766751309-19601.624766751534-19601.624766751440-19601.624766751356-19601.624766751374ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 -15.9518066199 -15.951806619899999 0 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 -15.951806619855 -15.951806619855001 0 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 -15.9897774741 -15.9897774741 0 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 -25598.253318868672 -25598.253318868748 4.12143e-15 0 -25598.253318868730-25598.253318868730-25598.253318868730-25598.253318868763-25598.253318868748-25598.253318868767-25598.253318868679-25598.253318868708-25598.253318868788-25598.253318868716-25598.253318868810-25598.253318868741-25598.253318868847-25598.253318868810-25598.253318868741-25598.253318868847-25598.253318868810-25598.253318868748-25598.253318868741-25598.253318868799-25598.253318868807-25598.253318868694-25598.253318868854-25598.253318868716ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 -0.356859139125 -0.356859139125 0 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 -0.146531730136 -0.14653173013599999 0 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 -0.348633649362 -0.34863364936199998 0 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 -0.038182392054 -0.038182392054000001 0 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 -2.847630187388 -2.8476301873879999 0 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 -526.292493965897 -526.29249396589796 1.72812e-15 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897-526.292493965898-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 -2.841058209720 -2.8410582097199999 0 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 -24.243036046113001 -24.243036046115002 2.47516e-13 0 -24.243036046115-24.243036046115-24.243036046115-24.243036046109-24.243036046114-24.243036046114-24.243036046114-24.243036046114-24.243036046114-24.243036046114-24.243036046116-24.243036046112-24.243036046115-24.243036046116-24.243036046112-24.243036046115-24.243036046116-24.243036046116-24.243036046112-24.243036046116-24.243036046115-24.243036046113-24.243036046115-24.243036046112ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 -2.838751324071 -2.8387513240710001 0 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 8.063992740899 8.0639927408989998 0 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 109583.1142107928 109583.1142107928 0 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 3762956.0625764877 3762956.0623250259 4.30891e-10 0 3762956.06192894193762956.06192894193762956.06192894193762956.06347395343762956.06326347453762956.06232502593762956.06232502593762956.06326347453762956.06281765133762956.06166509453762956.06276420273762956.06225019043762956.06220803973762956.06276420273762956.06225019043762956.06220803973762956.06276420273762956.06369990253762956.06225019043762956.06271033873762956.06250920803762956.06070360363762956.06210541493762956.0620213770ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 -2.8616551247 -2.8616551246999999 0 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 -0.1875976021 -0.18759760210000001 0 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 -525.7615443522 -525.76154435219996 0 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/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 -37.642908568791-37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 0.0493498879 0.049349889799999998 1.17528e-07 0 0.04934988980.04934988980.04934988980.04934988740.04934988670.04934988670.04934988670.04934988670.04934989410.04934989560.04934989080.04934989130.04934988940.04934989080.04934989130.04934988940.04934989080.04934988950.04934989130.04934988580.04934988680.04934989020.04934988770.0493498879ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 -37.747721651890 -37.747721651889997 2.65411e-14 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651891-37.747721651891-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 -37.728835366125 -37.728835366124997 0 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 -13.923782735900 -13.9237827359 0 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 -5.360945665362 -5.3609456653620002 0 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 -6.841350380260 -6.8413503802599998 0 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 -6.886838336582 -6.8868383365819996 0 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 21.5230740778 21.523698568299999 0.000133352 0 21.525208059921.525208059921.525208059921.524459389721.521430200721.521430200721.521430200721.521430200721.523827456721.523865253121.526568804321.523698568321.521415587221.526568804321.523698568321.521415587221.526568804321.521495706321.523698568321.526371996521.525063346121.521529661521.524157054621.5227194302ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 1226.0146900935 1225.9996193329 2.03828e-05 0 1225.99459881801225.99459881801225.99459881801225.98644758491225.98696801521225.98696801521225.98696801521225.98696801521226.00804133681226.01211901591225.99961933291226.00206774281226.00117830181225.99961933291226.00206774281226.00117830181225.99961933291225.98985410191226.00206774281226.01586048831226.00725143511226.01517128291226.02460858541226.0004582791ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 2.0e-07 2.5421529413 2.5421528700999998 1.57426e-07 0 2.54215294452.54215294452.54215294452.54215300392.54215287012.54215309252.54215287012.54215309252.54215263432.54215267022.54215246992.54215255642.54215304382.54215246992.54215255642.54215304382.54215246992.54215272082.54215255642.54215297952.54215264412.54215286932.54215315052.5421530415ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 0.0006817002 0.00068170039999999996 1.46692e-07 0 0.00068170040.00068170040.00068170040.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170030.00068170040.00068170040.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.00068170040.0006817004ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 2055.4453718494 2055.4452625240001 8.16138e-08 0 2055.44529236712055.44529236712055.44529236712055.44517384472055.44527534332055.44527534332055.44527653762055.44534232512055.44520529172055.44522233912055.44531149082055.44521236382055.44524964162055.44531149082055.44521236382055.44524964162055.44531149082055.44519470292055.44521236382055.44524190972055.44513756592055.44526252402055.44543027662055.4451697506ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 0.9385713054E-01 0.093857165320000005 4.2618e-10 0 0.9385716533E-010.9385716533E-010.9385716533E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716530E-010.9385716534E-010.9385716532E-010.9385716533E-010.9385716529E-010.9385716532E-010.9385716533E-010.9385716529E-010.9385716532E-010.9385716528E-010.9385716533E-010.9385716533E-010.9385716533E-010.9385716533E-010.9385716532E-010.9385716531E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 -5.362932801634 -5.362932801635 0 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 -5.362932801634 -5.362932801635 0 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 -14.882766372379 -14.882766372377001 0 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 -5.352864657647 -5.3528646576470003 0 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 -5.363886120380 -5.3638861203820003 0 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 -5.82072731467941 -5.8207273146794103 0 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 -5.82159061359821 -5.8215906135982003 1.67823e-15 0 -5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 0 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 0 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 -5.81281420275335 -5.8128142027533496 0 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 -0.71042952969308004 -0.71042952969308004 1.40647e-14 0 -0.71042952969309-0.71042952969308-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 -131.08636939008761 -131.08636939008775 8.67267e-16 0 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008781-131.08636939008775-131.08636939008775-131.08636939008784-131.08636939008775-131.08636939008778-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008770-131.08636939008767-131.08636939008775-131.08636939008778-131.08636939008764-131.08636939008781-131.08636939008778-131.08636939008778DFTB/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 -131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054363-131.07999691054360-131.07999691054354-131.07999691054360-131.07999691054363-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054357-131.07999691054351-131.07999691054363-131.07999691054357-131.07999691054354-131.07999691054357-131.07999691054354-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357DFTB/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 -131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566402-131.07520911566402-131.07520911566397-131.07520911566399-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566394-131.07520911566397-131.07520911566402-131.07520911566399DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 -131.07520911521166 -131.07520911521172 8.67341e-16 0 -131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521169-131.07520911521169-131.07520911521169-131.07520911521169-131.07520911521169-131.07520911521172-131.07520911521175-131.07520911521183-131.07520911521183-131.07520911521172-131.07520911521166-131.07520911521178-131.07520911521172-131.07520911521163-131.07520911521183-131.07520911521181-131.07520911521169-131.07520911521163-131.07520911521178-131.07520911521172DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 -131.08636939008761 -131.08636939008775 8.67267e-16 0 -131.08636939008787-131.08636939008767-131.08636939008787-131.08636939008787-131.08636939008770-131.08636939008781-131.08636939008770-131.08636939008784-131.08636939008775-131.08636939008775-131.08636939008784-131.08636939008775-131.08636939008778-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008770-131.08636939008767-131.08636939008775-131.08636939008778-131.08636939008764-131.08636939008781-131.08636939008778-131.08636939008778DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 -4.86560729572791 -4.8656072957279104 2.19051e-15 0 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 -4.83731808711857 -4.8373180871185699 0 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 -10.063582034753917 -10.06358203475393 8.82567e-16 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.23499952947293 0.23499952947293001 0 0 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 -3.91584441338064 -3.9158444133806398 7.59836e-15 0 -3.91584441338064-3.91584441338065-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338062-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 -13.76936383448730 -13.76936383448731 1.41909e-15 0 -13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448732-13.76936383448732-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448732-13.76936383448731-13.76936383448729-13.76936383448730-13.76936383448731-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 -13.76786043591555 -13.76786043591555 6.4511e-16 0 -13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 -5.76250962732554 -5.7625096273255396 1.84957e-15 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 -5.75087368892706 -5.7508736889270704 1.85331e-15 0 -5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 -5.75463060809440 -5.7546306080944003 1.8521e-15 0 -5.75463060809440-5.75463060809439-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 -5.75087369849484 -5.7508736984948898 1.03476e-14 0 -5.75087369849484-5.75087369849483-5.75087369849484-5.75087369849487-5.75087369849489-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849487-5.75087369849487-5.75087369849489-5.75087369849490-5.75087369849489-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849490-5.75087369849490-5.75087369849489-5.75087369849485-5.75087369849485-5.75087369849489DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 -5.75463063389089 -5.7546306338909901 1.91383e-14 0 -5.75463063389100-5.75463063389094-5.75463063389100-5.75463063389100-5.75463063389094-5.75463063389099-5.75463063389094-5.75463063389099-5.75463063389094-5.75463063389096-5.75463063389099-5.75463063389103-5.75463063389101-5.75463063389099-5.75463063389088-5.75463063389104-5.75463063389110-5.75463063389097-5.75463063389103-5.75463063389094-5.75463063389101-5.75463063389102-5.75463063389100-5.75463063389098DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 -5.7581776065727297 -5.7581776065727102 5.24438e-15 0 -5.75817760657273-5.75817760657274-5.75817760657273-5.75817760657272-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657271-5.75817760657272-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657270-5.75817760657272-5.75817760657269-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 -5.60300975790435 -5.6030097579043501 3.4874e-15 0 -5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790437-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 -5.74238713882779 -5.7423871388277901 1.70138e-15 0 -5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882778-5.74238713882780-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 -5.71482283252281 -5.7148228325228096 3.41917e-15 0 -5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252280DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 -5.72519022607777 -5.7251902260777801 3.56811e-15 0 -5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607776-5.72519022607778-5.72519022607776-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 0 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 -5.75087391751536 -5.75087391751536 1.69887e-15 0 -5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 -5.04980895105760 -5.0498089510576003 2.1106e-15 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 -5.75463073188988 -5.7546307318898799 1.69776e-15 0 -5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 -130.55701145714866 -130.55701145714872 1.08848e-15 0 -130.55701145714875-130.55701145714869-130.55701145714877-130.55701145714872-130.55701145714866-130.55701145714877-130.55701145714869-130.55701145714872-130.55701145714863-130.55701145714863-130.55701145714877-130.55701145714877-130.55701145714877-130.55701145714866-130.55701145714863-130.55701145714858-130.55701145714860-130.55701145714863-130.55701145714877-130.55701145714877-130.55701145714860-130.55701145714875-130.55701145714872-130.55701145714872DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 -130.54671503307517 -130.54671503307497 2.83027e-15 0 -130.54671503307495-130.54671503307526-130.54671503307497-130.54671503307495-130.54671503307523-130.54671503307500-130.54671503307526-130.54671503307495-130.54671503307500-130.54671503307506-130.54671503307497-130.54671503307483-130.54671503307492-130.54671503307523-130.54671503307520-130.54671503307523-130.54671503307526-130.54671503307515-130.54671503307483-130.54671503307495-130.54671503307534-130.54671503307497-130.54671503307497-130.54671503307495DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 -130.53135429262704 -130.53135429262693 1.74191e-15 0 -130.53135429262687-130.53135429262716-130.53135429262704-130.53135429262679-130.53135429262704-130.53135429262684-130.53135429262696-130.53135429262699-130.53135429262696-130.53135429262684-130.53135429262682-130.53135429262684-130.53135429262693-130.53135429262696-130.53135429262693-130.53135429262696-130.53135429262710-130.53135429262710-130.53135429262684-130.53135429262687-130.53135429262693-130.53135429262687-130.53135429262690-130.53135429262687DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 -130.55701231386121 -130.55701231386138 1.74157e-15 0 -130.55701231386141-130.55701231386115-130.55701231386138-130.55701231386141-130.55701231386121-130.55701231386138-130.55701231386124-130.55701231386138-130.55701231386146-130.55701231386141-130.55701231386143-130.55701231386138-130.55701231386143-130.55701231386121-130.55701231386124-130.55701231386129-130.55701231386121-130.55701231386124-130.55701231386138-130.55701231386141-130.55701231386124-130.55701231386138-130.55701231386138-130.55701231386132DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 -130.55701145714866 -130.55701145714872 1.08848e-15 0 -130.55701145714875-130.55701145714869-130.55701145714877-130.55701145714872-130.55701145714866-130.55701145714877-130.55701145714869-130.55701145714877-130.55701145714863-130.55701145714863-130.55701145714877-130.55701145714877-130.55701145714877-130.55701145714866-130.55701145714863-130.55701145714858-130.55701145714860-130.55701145714863-130.55701145714877-130.55701145714877-130.55701145714860-130.55701145714875-130.55701145714872-130.55701145714872DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 -131.25337238175840 -131.25337238175842 5.41352e-15 0 -131.25337238175914-131.25337238175879-131.25337238175854-131.25337238175848-131.25337238175823-131.25337238175823-131.25337238175842-131.25337238175842-131.25337238175860-131.25337238175851-131.25337238175851-131.25337238175868-131.25337238175837-131.25337238175837-131.25337238175808-131.25337238175808-131.25337238175820-131.25337238175828-131.25337238175868-131.25337238175845-131.25337238175840-131.25337238175842-131.25337238175848-131.25337238175840DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 -131.26536731088510 -131.26536731088521 1.29913e-15 0 -131.26536731088521-131.26536731088513-131.26536731088527-131.26536731088527-131.26536731088510-131.26536731088524-131.26536731088504-131.26536731088530-131.26536731088521-131.26536731088518-131.26536731088527-131.26536731088521-131.26536731088524-131.26536731088513-131.26536731088507-131.26536731088507-131.26536731088507-131.26536731088504-131.26536731088521-131.26536731088524-131.26536731088507-131.26536731088518-131.26536731088524-131.26536731088524DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 -130.77763673429416 -130.77763673429402 1.30397e-15 0 -130.77763673429396-130.77763673429419-130.77763673429402-130.77763673429402-130.77763673429419-130.77763673429402-130.77763673429416-130.77763673429402-130.77763673429408-130.77763673429411-130.77763673429399-130.77763673429402-130.77763673429396-130.77763673429413-130.77763673429396-130.77763673429405-130.77763673429416-130.77763673429405-130.77763673429402-130.77763673429402-130.77763673429405-130.77763673429411-130.77763673429402-130.77763673429396DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 -131.68099680786898 -131.68099680786881 2.37421e-15 0 -131.68099680786878-131.68099680786901-131.68099680786878-131.68099680786878-131.68099680786895-131.68099680786881-131.68099680786898-131.68099680786881-131.68099680786895-131.68099680786884-131.68099680786875-131.68099680786878-131.68099680786872-131.68099680786909-131.68099680786895-131.68099680786887-131.68099680786912-131.68099680786901-131.68099680786878-131.68099680786872-131.68099680786912-131.68099680786878-131.68099680786878-131.68099680786869DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 -131.33465952358338 -131.33465952358361 1.73125e-15 0 -131.33465952358367-131.33465952358350-131.33465952358370-131.33465952358370-131.33465952358338-131.33465952358370-131.33465952358350-131.33465952358372-131.33465952358361-131.33465952358358-131.33465952358378-131.33465952358361-131.33465952358372-131.33465952358341-131.33465952358344-131.33465952358338-131.33465952358341-131.33465952358338-131.33465952358361-131.33465952358375-131.33465952358341-131.33465952358358-131.33465952358367-131.33465952358370DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 -130.41378146312945 -130.41378146312971 1.96141e-15 0 -130.41378146312971-130.41378146312948-130.41378146312971-130.41378146312965-130.41378146312948-130.41378146312974-130.41378146312948-130.41378146312971-130.41378146312979-130.41378146312979-130.41378146312974-130.41378146312971-130.41378146312971-130.41378146312945-130.41378146312948-130.41378146312945-130.41378146312948-130.41378146312951-130.41378146312971-130.41378146312971-130.41378146312945-130.41378146312971-130.41378146312965-130.41378146312971DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 -130.55609251468937 -130.55609251468945 1.74158e-15 0 -130.55609251468957-130.55609251468934-130.55609251468954-130.55609251468942-130.55609251468923-130.55609251468954-130.55609251468937-130.55609251468957-130.55609251468937-130.55609251468940-130.55609251468954-130.55609251468951-130.55609251468954-130.55609251468937-130.55609251468937-130.55609251468931-130.55609251468931-130.55609251468937-130.55609251468951-130.55609251468945-130.55609251468931-130.55609251468945-130.55609251468954-130.55609251468954DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 -130.41378146312945 -130.41378146312971 1.96141e-15 0 -130.41378146312971-130.41378146312948-130.41378146312971-130.41378146312965-130.41378146312948-130.41378146312971-130.41378146312948-130.41378146312971-130.41378146312979-130.41378146312979-130.41378146312974-130.41378146312971-130.41378146312971-130.41378146312945-130.41378146312948-130.41378146312945-130.41378146312948-130.41378146312951-130.41378146312971-130.41378146312971-130.41378146312945-130.41378146312971-130.41378146312965-130.41378146312971DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 -130.75835628011220 -130.75835628011242 1.73888e-15 0 -130.75835628011245-130.75835628011222-130.75835628011245-130.75835628011239-130.75835628011222-130.75835628011239-130.75835628011222-130.75835628011242-130.75835628011251-130.75835628011251-130.75835628011248-130.75835628011242-130.75835628011242-130.75835628011220-130.75835628011222-130.75835628011220-130.75835628011222-130.75835628011225-130.75835628011242-130.75835628011245-130.75835628011220-130.75835628011245-130.75835628011239-130.75835628011245DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 -130.76542980403056 -130.76542980403011 4.34698e-15 0 -130.76542980403002-130.76542980403065-130.76542980403008-130.76542980403002-130.76542980403056-130.76542980403011-130.76542980403048-130.76542980403005-130.76542980403016-130.76542980403019-130.76542980403011-130.76542980403002-130.76542980403002-130.76542980403056-130.76542980403045-130.76542980403050-130.76542980403067-130.76542980403045-130.76542980403002-130.76542980402999-130.76542980403056-130.76542980403016-130.76542980402999-130.76542980403002DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 -4.06522754234820 -4.0652275423482003 2.62178e-15 0 -4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 -12.22019537967386 -12.220195379673861 7.26812e-16 0 -12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387DFTB/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 -12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967387-12.22019537967386-12.22019537967386-12.22019537967387DFTB/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 -12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552780-12.22963138552780-12.22963138552780-12.22963138552780-12.22963138552780-12.22963138552781-12.22963138552780-12.22963138552781-12.22963138552781-12.22963138552781-12.22963138552780-12.22963138552781DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 -130.43511524831297 -130.43511524831308 8.71597e-16 0 -130.43511524831317-130.43511524831300-130.43511524831311-130.43511524831308-130.43511524831305-130.43511524831317-130.43511524831302-130.43511524831311-130.43511524831308-130.43511524831314-130.43511524831320-130.43511524831308-130.43511524831311-130.43511524831297-130.43511524831302-130.43511524831308-130.43511524831300-130.43511524831297-130.43511524831308-130.43511524831311-130.43511524831302-130.43511524831311-130.43511524831311-130.43511524831311DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 -4.06552855730937 -4.0655285573093698 2.40312e-15 0 -4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730938DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 -5.75878702495205 -5.7587870249520998 8.63689e-15 0 -5.75878702495206-5.75878702495205-5.75878702495206-5.75878702495209-5.75878702495210-5.75878702495206-5.75878702495210-5.75878702495206-5.75878702495209-5.75878702495208-5.75878702495211-5.75878702495211-5.75878702495210-5.75878702495210-5.75878702495212-5.75878702495214-5.75878702495211-5.75878702495212-5.75878702495211-5.75878702495211-5.75878702495212-5.75878702495208-5.75878702495208-5.75878702495210DFTB/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+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+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+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+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+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+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+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+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+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+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+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+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+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-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-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-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-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-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-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-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-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-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-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-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-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+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+030.400621469676E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469680E+030.400621469675E+030.400621469675E+030.400621469680E+030.400621469675E+030.400621469675E+030.400621469682E+030.400621469675E+030.400621469675E+030.400621469676E+030.400621469676E+030.400621469680E+030.400621469676E+030.400621469682E+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+030.393987889374E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889378E+030.393987889373E+030.393987889373E+030.393987889378E+030.393987889373E+030.393987889373E+030.393987889380E+030.393987889373E+030.393987889373E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889374E+030.393987889380E+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-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+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+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+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+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+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+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+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+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+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+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+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 0.0030019318123999999 0.0030019318139500001 5.69633e-10 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181385E-020.300193181385E-020.300193181224E-020.300193181224E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/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+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+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+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+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+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-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-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-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 0.757996144597E-04 7.5799614459800001e-05 2.63847e-12 0 0.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144599E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144598E-040.757996144596E-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-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 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.016349647995117 0.016349647995117001 5.50455e-13 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951160.0163496479951160.0163496479951170.0163496479951130.0163496479951130.0163496479951170.0163496479951080.0163496479951080.0163496479951170.0163496479951080.0163496479951130.0163496479951130.0163496479951090.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 -0.0277253995 -0.027725399500000001 0 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 -0.0322667243 -0.032266724300000001 0 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/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+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.000237442973528 0.000237442973528 0 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/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+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 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993Fist/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 -1.2447346538555191 1.35574e-14 0 -1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855535-1.244734653855517-1.244734653855535-1.244734653855517-1.244734653855523-1.244734653855523-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855535-1.244734653855519-1.244734653855519-1.244734653855534-1.244734653855524-1.244734653855519-1.244734653855519Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 -1.2459294877174329 -1.2459294877174329 3.45739e-14 0 -1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717461-1.245929487717461-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717461-1.245929487717433-1.245929487717405-1.245929487717405-1.245929487717476-1.245929487717461Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 -0.425959838400946 -0.42595983840094598 2.34576e-15 0 -0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400946Fist/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 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/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 2.4306e-14 0 -1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783032-1.023163702783027-1.023163702783032-1.023163702783027-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783057-1.023163702783057-1.023163702783034-1.023163702783038-1.023163702783038-1.023163702783034-1.023163702783037-1.023163702783057-1.023163702783028-1.023163702783032-1.023163702783030-1.023163702783028-1.023163702783028Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 -1.084720514104845 -1.0847205141050149 3.66826e-13 0 -1.084720514104731-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514105072-1.084720514105129-1.084720514105072-1.084720514105129-1.084720514105129-1.084720514105129-1.084720514104731-1.084720514105015-1.084720514105015-1.084720514104788-1.084720514105015-1.084720514105015-1.084720514104788-1.084720514105015-1.084720514105015-1.084720514104845-1.084720514104788-1.084720514104617-1.084720514105015-1.084720514105015Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 -0.448601140084368 -0.44860114008436802 0 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 -0.44554830102055099 -0.44554830102056803 7.63741e-14 0 -0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020568-0.445548301020534-0.445548301020568-0.445548301020551-0.445548301020551-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020535-0.445548301020535-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020551-0.445548301020569-0.445548301020568Fist/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 2.22727e-15 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 -15.287642442896628 -15.287642442896628 9.29565e-16 0 -15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896630-15.287642442896619-15.287642442896630-15.287642442896642-15.287642442896642-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896640-15.287642442896628-15.287642442896631Fist/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 6.5966740097936246.5966740097936246.5966740097936246.5966740097936266.5966740097936246.5966740097936226.5966740097936246.5966740097936226.5966740097936236.5966740097936236.5966740097936246.5966740097936266.5966740097936266.5966740097936246.5966740097936276.5966740097936276.5966740097936246.5966740097936236.5966740097936266.5966740097936246.5966740097936226.5966740097936266.5966740097936266.596674009793626Fist/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 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006882.7330602499006882.7330602499006902.7330602499006882.7330602499006882.7330602499006902.7330602499006882.7330602499006882.7330602499006902.7330602499006882.7330602499006882.7330602499006882.7330602499006882.7330602499006902.7330602499006902.733060249900688Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 -15.287641646632421 -15.287641646632425 5.46119e-15 0 -15.287641646632403-15.287641646632455-15.287641646632425-15.287641646632403-15.287641646632434-15.287641646632403-15.287641646632457-15.287641646632421-15.287641646632341-15.287641646632343-15.287641646632403-15.287641646632403-15.287641646632425-15.287641646632434-15.287641646632434-15.287641646632450-15.287641646632434-15.287641646632462-15.287641646632403-15.287641646632403-15.287641646632434-15.287641646632391-15.287641646632430-15.287641646632435Fist/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 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/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 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 -0.010818588952921 -0.010818588952921 0 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 -0.002019442612467 -0.0020194426124670001 0 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 -0.001005395772078 -0.0010053957720779999 0 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/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 0.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.113890035603410Fist/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+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+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+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 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/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 0.00000003630.00000003630.00000003630.00000003630.00000003620.00000003620.00000003620.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003630.00000003620.00000003630.00000003620.00000003630.0000000363Fist/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 0.00000005140.00000005140.00000005140.00000005140.00000005150.00000005150.00000005150.00000005150.00000005150.00000005150.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005150.00000005140.00000005140.00000005150.00000005140.00000005140.0000000514Fist/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 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/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 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467550.0451125398467540.0451125398467540.0451125398467550.0451125398467540.0451125398467540.045112539846754Fist/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 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184880.0451128738184870.0451128738184880.0451128738184870.0451128738184850.0451128738184850.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184860.0451128738184880.0451128738184860.0451128738184860.0451128738184890.0451128738184840.0451128738184860.045112873818486Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp 11 4.0e-13 -2.0682219291060728 -2.068221929106016 1.9196e-13 0 -2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106130-2.068221929106130-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106073-2.068221929106016-2.068221929106016-2.068221929106073-2.068221929105619-2.068221929106187-2.068221929106073Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0000000326 3.2600000000000001e-08 0 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 -0.386352316921446 -0.386352316921446 2.58624e-15 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921446Fist/regtest-1-4/multipole_dipole.dbg_f.inp
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Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 -0.38754686934573401 -0.38754686934573401 1.29057e-13 0 -0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345741-0.387546869345762-0.387546869345741-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345726-0.387546869345748-0.387546869345748-0.387546869345734-0.387546869345712-0.387546869345712-0.387546869345734-0.387546869345726-0.387546869345748-0.387546869345726-0.387546869345712-0.387546869345684-0.387546869345762-0.387546869345741Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0000000107 1.07e-08 0 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 -0.964925621204285 -0.96492562120428504 1.03552e-15 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285Fist/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 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217137-0.964925621217137-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217139-0.964925621217121-0.964925621217121Fist/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 -1.026475285621643 4.97747e-13 0 -1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621700-1.026475285621757-1.026475285621700-1.026475285621757-1.026475285621757-1.026475285621757-1.026475285621473-1.026475285621700-1.026475285621700-1.026475285621473-1.026475285621700-1.026475285621700-1.026475285621473-1.026475285621643-1.026475285621700-1.026475285621530-1.026475285621473-1.026475285621132-1.026475285621643-1.026475285621586Fist/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 0.00000005790.00000005790.00000005790.00000005790.00000005800.00000005800.00000005800.00000005800.00000005800.00000005800.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005800.00000005790.00000005790.00000005800.00000005790.00000005790.0000000579Fist/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-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-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-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-03-0.396436748362E-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-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748362E-03-0.396436748361E-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-03-0.396497432806E-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-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-03-0.396436685101E-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-03-0.396436685101E-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-03-0.396436748362E-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-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 -0.00039649743280699998 -0.00039649743280699998 2.52198e-12 0 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432806E-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-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-03-0.396436685102E-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-03-0.396436685102E-03Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 -0.287254064957E+00 -0.28725406495599998 3.48136e-12 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+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+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916537E+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 -0.28397515000099999 7.04291e-12 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150002E+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-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-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-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+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+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+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+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-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-020.646119453317E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453340E-020.646119453342E-020.646119453310E-020.646119453309E-020.646119453309E-020.646119453316E-020.646119453317E-020.646119453317E-020.646119453300E-020.646119453312E-020.646119453309E-020.646119453294E-020.646119453294E-020.646119453296E-020.646119453289E-020.646119453294E-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-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-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-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-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-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-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-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+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp 2 1.0e-14 -0.532133592588E+00 -0.53213359258799997 0 0 -0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp 2 1.0e-14 -0.500113893497E+00 -0.50011389349699997 0 0 -0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 -0.509272888286E+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+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+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+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+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+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+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+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+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+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+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-04-0.215250233163E-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-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-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-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-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-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+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+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+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+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+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 -4.9278652447 -4.9278652447000004 0 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 -0.1961397953 -0.1961397963 5.99063e-07 0 -0.1961397856-0.1961397706-0.1961398088-0.1961397898-0.1961397687-0.1961397782-0.1961398137-0.1961398070-0.1961397921-0.1961397895-0.1961397768-0.1961397981-0.1961397842-0.1961398224-0.1961397963-0.1961398058-0.1961396788-0.1961398139-0.1961397981-0.1961397720-0.1961398360-0.1961397926-0.1961398060-0.1961398045Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 -0.19517552769999999 -0.19517555 1.63468e-05 0 -0.1951755534-0.1951726081-0.1951725589-0.1951755500-0.1951755694-0.1951755603-0.1951756355-0.1951723671-0.1951723920-0.1951755581-0.1951755639-0.1951723910-0.1951755518-0.1951727224-0.1951724338-0.1951723978-0.1951756392-0.1951755656-0.1951723910-0.1951755667-0.1951728192-0.1951723595-0.1951755515-0.1951727572Fist/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 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/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-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+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-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 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 0.0044422066059699996 0.0044422066041700002 4.09706e-10 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660422E-020.444220660422E-020.444220660599E-020.444220660599E-020.444220660597E-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+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+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 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0119785072 0.0119785072 0 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0000039863 3.9863000000000003e-06 0 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/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+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+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+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+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+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+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+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 -1.68009364663 -1.6800936469200001 3.82122e-09 0 -0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009365195E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364598E+01-0.168009364598E+01-0.168009364820E+01-0.168009364692E+01-0.168009364692E+01-0.168009364820E+01-0.168009364692E+01-0.168009364692E+01-0.168009364820E+01-0.168009364692E+01-0.168009364692E+01-0.168009364820E+01-0.168009364598E+01-0.168009364973E+01-0.168009365195E+01-0.168009365334E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 -1.68087079556 -1.680870796 3.93249e-09 0 -0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087080078E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079487E+01-0.168087079487E+01-0.168087079778E+01-0.168087079600E+01-0.168087079600E+01-0.168087079778E+01-0.168087079600E+01-0.168087079600E+01-0.168087079778E+01-0.168087079600E+01-0.168087079600E+01-0.168087079778E+01-0.168087079487E+01-0.168087079968E+01-0.168087080078E+01-0.168087080261E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 -0.138093943980071 -0.13809394398007099 0 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 3.217393655177664 3.2173936551776641 0 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 2.580760859555949 2.5807608595559488 0 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/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-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-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-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-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-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 3.18895e-12 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831334E-020.313590831334E-020.313590831335E-020.313590831334E-020.313590831334E-020.313590831335E-020.313590831335E-020.313590831334E-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-03-0.150416431077E-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-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-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-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-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-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-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-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-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 -6.4367112991399997 1.66855e-09 0 -0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671130873E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129828E+01-0.643671129828E+01-0.643671130135E+01-0.643671129695E+01-0.643671129695E+01-0.643671130135E+01-0.643671129695E+01-0.643671129695E+01-0.643671130135E+01-0.643671129695E+01-0.643671129695E+01-0.643671130135E+01-0.643671129828E+01-0.643671130898E+01-0.643671130873E+01-0.643671130988E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 1.344430914415782 1.344430914415782 0 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 1.351188670996930 1.3511886709969301 0 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 -0.323317211983553 -0.32331721198355301 0 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.036554090374405 0.036554090374404997 0 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.050504879801888 0.050504879801888003 0 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/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+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 -2.7222286209 -2.7222286209000002 0 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/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 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 1.313453412771051 1.3134534127710511 6.76216e-16 0 1.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.313453412771052Fist/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 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883563Fist/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 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883564-3.667038449883563-3.667038449883563Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/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 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/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 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743Fist/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 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/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+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+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 -0.170320310331E+00 -0.17032031033200001 5.87132e-12 0 -0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310332E+00-0.170320310333E+00-0.170320310331E+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+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+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-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/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+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 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.003534941656640 0.00353494165664 0 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 17.200199874623529 17.200199874623529 1.03275e-15 0 17.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462351517.20019987462352917.20019987462351517.20019987462352917.20019987462352217.20019987462352217.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351517.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462353217.20019987462351117.20019987462351817.20019987462352917.200199874623529Fist/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-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-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-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-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-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-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-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-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 -0.0075284445288999998 7.57128e-11 0 -0.752844452928E-02-0.752844452923E-02-0.752844452907E-02-0.752844452926E-02-0.752844452857E-02-0.752844452888E-02-0.752844452875E-02-0.752844452912E-02-0.752844452881E-02-0.752844452906E-02-0.752844452924E-02-0.752844452870E-02-0.752844452883E-02-0.752844452909E-02-0.752844452892E-02-0.752844452869E-02-0.752844452926E-02-0.752844452881E-02-0.752844452870E-02-0.752844452868E-02-0.752844452908E-02-0.752844452890E-02-0.752844452895E-02-0.752844452833E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 -0.0087614863493099999 -0.0087614863506200007 3.42408e-10 0 -0.876148635003E-02-0.876148634990E-02-0.876148634918E-02-0.876148634801E-02-0.876148635096E-02-0.876148635154E-02-0.876148635125E-02-0.876148635164E-02-0.876148635001E-02-0.876148634762E-02-0.876148634810E-02-0.876148635062E-02-0.876148635108E-02-0.876148634765E-02-0.876148635099E-02-0.876148635064E-02-0.876148634853E-02-0.876148635083E-02-0.876148635062E-02-0.876148635067E-02-0.876148634898E-02-0.876148635069E-02-0.876148634920E-02-0.876148635073E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 -0.0098079474489199993 -0.0098079474489199993 4.07843e-12 0 -0.980794744890E-02-0.980794744892E-02-0.980794744892E-02-0.980794744896E-02-0.980794744891E-02-0.980794744894E-02-0.980794744893E-02-0.980794744889E-02-0.980794744890E-02-0.980794744890E-02-0.980794744895E-02-0.980794744889E-02-0.980794744889E-02-0.980794744894E-02-0.980794744890E-02-0.980794744891E-02-0.980794744895E-02-0.980794744894E-02-0.980794744889E-02-0.980794744894E-02-0.980794744894E-02-0.980794744893E-02-0.980794744890E-02-0.980794744891E-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-02-0.827793953456E-02-0.827793953458E-02-0.827793953456E-02-0.827793953457E-02-0.827793953457E-02-0.827793953454E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953457E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-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-02-0.975271933343E-02-0.975271933343E-02-0.975271933341E-02-0.975271933344E-02-0.975271933345E-02-0.975271933343E-02-0.975271933344E-02-0.975271933341E-02-0.975271933343E-02-0.975271933340E-02-0.975271933344E-02-0.975271933344E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933340E-02-0.975271933346E-02-0.975271933344E-02-0.975271933343E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933346E-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+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+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+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+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+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+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+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+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+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+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-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-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-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 -0.452324222648E-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-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+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+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+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+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+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+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+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 1.9802000000000001e-06 1.9785000000000002e-06 0.00252717 0 0.00000197820.00000198280.00000197840.00000197840.00000198210.00000197820.00000198250.00000197840.00000198050.00000198000.00000197820.00000197840.00000197850.00000198180.00000198240.00000198330.00000198180.00000198350.00000197840.00000197820.00000198180.00000197990.00000197790.0000019778Fist/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 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/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 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533377-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377Fist/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+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+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+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 -7.7442661884400001 1.08596e-09 1 -0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618540E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426619115E+01-0.774426619115E+01-0.774426618559E+01-0.774426618844E+01-0.774426618844E+01-0.774426618559E+01-0.774426618844E+01-0.774426618844E+01-0.774426618559E+01-0.774426618844E+01-0.774426618844E+01-0.774426618559E+01-0.774426619115E+01-0.774426618698E+01-0.774426618540E+01-0.774426618003E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 -6.42809999235 -6.4280999893899997 1.21342e-09 3 -0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809999568E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998910E+01-0.642809998910E+01-0.642809999235E+01-0.642809998771E+01-0.642809998771E+01-0.642809999235E+01-0.642809998771E+01-0.642809998771E+01-0.642809999235E+01-0.642809998771E+01-0.642809998771E+01-0.642809999235E+01-0.642809998910E+01-0.642809999719E+01-0.642809999568E+01-0.642809999475E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 -0.3582893449 -0.35654690249999998 0.00262329 0 -0.3565454300-0.3565454300-0.3565454300-0.3574822298-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565467540-0.3565467540-0.3565454300-0.3565470068-0.3565470068-0.3565454300-0.3565470068-0.3565470068-0.3565454300-0.3565470068-0.3565470068-0.3565461593-0.3565452460 -0.3565467014-0.3565469025Fist/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+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+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 -0.1185300850-0.1185300850Fist/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 -0.1257394724-0.1257394724Fist/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 -0.1185300854-0.1185300854Fist/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+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+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+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 -0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.165412608009751 0.16541260800975099 0 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 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+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+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 -0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 2.935980450547099 2.935980450547099 0 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 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 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 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 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 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-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+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 -0.612567635316 -0.612567635316 0 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00 -0.612567635316E+00-0.612567635316E+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+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+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00 -0.612567549413E+00-0.612567549413E+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 -14.0002460043-14.0002460043Fist/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+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 -14.5034022524-14.5034022524Fist/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 -14.5520435455-14.5520435455Fist/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 -14.5662767168-14.5662767168Fist/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+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 -0.0007023080-0.0007023080Fist/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 -0.0034700359-0.0034700359Fist/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 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 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 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 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 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 Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 0.00104137484729 0.00103812992278 0.0153692 0 0.104312613924E-020.104312613924E-020.104312613924E-020.104312613924E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.102217471968E-020.104075117113E-020.104312613924E-020.103812992278E-020.103812992278E-020.104312613924E-020.103812992278E-020.103812992278E-020.104348759338E-020.103812992278E-020.103812992278E-020.103696287866E-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-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-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-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-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-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 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 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+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-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 0.00080042617086299999 2.4987e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 0.00080042617086399995 0.00080042617086299999 2.4987e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170861E-03 Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.00081393113312400005 0.00081393113312700003 9.82884e-12 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133124E-030.813931133119E-03 Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.813931133125E-03 0.00081393113312700003 6.14304e-12 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133125E-030.813931133122E-03 Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0064638931085700003 0.0064638931110599998 4.16158e-10 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389311110E-020.646389311110E-020.646389310837E-02 Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0064656266809200004 0.00646562668341 4.16046e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668346E-020.646562668346E-020.646562668072E-02 Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0124972876295 0.0124972876336 3.60078e-10 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876338E-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 0.0087716206562900006 4.34355e-10 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065646E-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 0.00171895688589 1.49509e-09 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688528E-020.171895688528E-020.171895688834E-02 Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.017674386846599999 0.017674386846899998 2.26316e-11 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868466E-010.176743868466E-010.176743868472E-01 Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0039278397253399997 0.0039278397258600004 2.44409e-10 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972531E-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 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-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 -25.42349944342498 5.58965e-16 0 -25.423499443424969-25.423499443424976-25.423499443424966-25.423499443424969-25.423499443424980-25.423499443424983-25.423499443424983-25.423499443424980-25.423499443424980-25.423499443424980-25.423499443424973-25.423499443424980-25.423499443424980-25.423499443424973-25.423499443424973-25.423499443424976-25.423499443424973-25.423499443424983-25.423499443424980-25.423499443424980-25.423499443424969-25.423499443424969 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 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 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+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+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-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 0.0095586840152099995 2.0923e-12 0 0.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-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-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 0.014663352650400001 2.4551e-10 0 0.146633526500E-010.146633526504E-010.146633526500E-010.146633526507E-010.146633526479E-010.146633526488E-010.146633526479E-010.146633526488E-010.146633526501E-010.146633526522E-010.146633526494E-010.146633526525E-010.146633526525E-010.146633526519E-010.146633526503E-010.146633526503E-010.146633526513E-010.146633526509E-010.146633526525E-010.146633526494E-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 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 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-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-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 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 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 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 Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.347129306924E-01 0.034712930692299998 2.88087e-12 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-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 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 1503.8296069999999 1503.827393 4.09156e-06 0 1503.8256421503.8292731503.8259041503.8263871503.8258571503.8268941503.8295581503.827109 1503.8240261503.8285791503.8261611503.8284641503.8238351503.8335461503.8308871503.8307481503.8285791503.8291401503.8292751503.8301921503.8273931503.826365Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 1721.1518249999999 1721.1518289999999 7.55308e-09 0 1721.1518341721.1518271721.1518331721.1518331721.1518351721.1518321721.1518261721.151831 1721.1518381721.1518281721.1518341721.1518291721.1518391721.1518161721.1518231721.1518241721.1518281721.1518271721.1518271721.1518251721.1518311721.151832Fist/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 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 1720.504999 1720.504999 0 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 1434.156631 1434.1566310000001 0 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 1720.504985 1720.504985 0 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 1720.506967 1720.506967 0 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.005710 0.0057099999999999998 0 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 1736.710173 1736.7101729999999 0 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 -37.593284 -37.593283999999997 0 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/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 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_mode_sel.inp 18 2.0e-05 3370.329819 0.999944 1 3370.3298193370.3251463370.3298193370.3298193370.3251463370.3298193370.3251463370.329819 3370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3251463370.3298193370.3298193370.3251460.1876113370.3298193370.329819Fist/regtest-5-vib/wat_mode_sel.inp
Fist/regtest-5-vib/wat_mode_sel_range.inp 18 7.0e-08 7.1623150000000004 241.48 10 7.1623151736.7185347.1623157.1623151736.7185347.1623151736.7185347.162315 7.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185341736.7185347.1623157.1623151736.71853427.6855507.1623157.162315Fist/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-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-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+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+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+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+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+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.10945072437 0.109450724367 2.74096e-11 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724368E+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+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+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+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+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+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+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+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+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 125.767 125.767 0 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 443.013 443.01299999999998 0 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/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-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-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+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+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+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+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+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+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+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+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+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-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+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 0.0064656266809200004 0.00646562668341 4.16046e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668346E-020.646562668346E-020.646562668072E-020.646562668072E-020.646562668092E-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-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868469E-010.176743868469E-010.176743868466E-010.176743868466E-010.176743868472E-010.176743868467E-010.176743868470E-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+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+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+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+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-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-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-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-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-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+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-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-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-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-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-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-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-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 111111111111111111111111Fist/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+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 9.90673e-15 0 -77.461096471996342-77.461096471996413-77.461096471996328-77.461096471996356-77.461096471996385-77.461096471996356-77.461096471996370-77.461096471996314-77.461096471995589-77.461096471995617-77.461096471996342-77.461096471996356-77.461096471996356-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996356-77.461096471996342-77.461096471996470-77.461096471995660-77.461096471996356-77.461096471996299Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 -77.461096471996356 -77.461096471996356 9.90673e-15 0 -77.461096471996342-77.461096471996399-77.461096471996328-77.461096471996356-77.461096471996385-77.461096471996356-77.461096471996370-77.461096471996299-77.461096471995589-77.461096471995617-77.461096471996342-77.461096471996356-77.461096471996342-77.461096471996385-77.461096471996385-77.461096471996427-77.461096471996385-77.461096471996385-77.461096471996356-77.461096471996342-77.461096471996470-77.461096471995660-77.461096471996356-77.461096471996299Fist/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 -77.461096471996385-77.461096471996385-77.461096471996470-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996427-77.461096471996370-77.461096471996356-77.461096471996385-77.461096471996385-77.461096471996441-77.461096471996385-77.461096471996385-77.461096471996441-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996470-77.461096471996470-77.461096471996385-77.461096471996370-77.461096471996342Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 -77.461096471996257 -77.461096471996242 7.70523e-15 0 -77.461096471996242-77.461096471996441-77.461096471996242-77.461096471996242-77.461096471996385-77.461096471996242-77.461096471996399-77.461096471996242-77.461096471995674-77.461096471995674-77.461096471996242-77.461096471996242-77.461096471996257-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996427-77.461096471996242-77.461096471996242-77.461096471996470-77.461096471995646-77.461096471996285-77.461096471996228Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 -77.461096482422832 -77.461096482422832 3.19217e-14 0 -77.461096482422874-77.461096482420359-77.461096482422832-77.461096482422874-77.461096482420359-77.461096482422874-77.461096482420373-77.461096482422832-77.461096482423628-77.461096482423628-77.461096482422874-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482420359-77.461096482424367-77.461096482422832-77.461096482422832Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
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Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.6877e-06 2.6946999999999998e-06 4.1628 9 0.00000247430.00001376940.00000228570.00000248370.00001367580.00000245540.00001336640.00000246440.00000287270.00000269470.00000247430.00000246250.00000233950.00001373190.00001370630.00001391220.00001373190.00001377230.00000246250.00000247200.00001372500.00000481050.00000253150.0000025505Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
Fist/regtest-7-1/uo2_nvt-1.inp 2 1.0e-14 -0.148187064345E+02 -14.818706434499999 0 0 -0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02Fist/regtest-7-1/uo2_nvt-1.inp
Fist/regtest-7-1/uo2_nvt.inp 2 1.0e-14 -0.148123953364E+02 -14.8123953364 0 0 -0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02Fist/regtest-7-1/uo2_nvt.inp
Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 -0.400382176035E+00 -0.40038217603499998 0 0 -0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00Fist/regtest-7-1/uo2_nvt_0.inp
Fist/regtest-7-1/uo2_nvt_1.inp 2 1.0e-14 -0.709095213213E+01 -7.09095213213 0 0 -0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01Fist/regtest-7-1/uo2_nvt_1.inp
Fist/regtest-7-1/uo2_nvt_2.inp 2 1.0e-14 -0.708697516574E+01 -7.0869751657400002 0 0 -0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01Fist/regtest-7-1/uo2_nvt_2.inp
Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 -0.707933127356E+01 -7.0793312735600002 0 0 -0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01Fist/regtest-7-1/uo2_nvt_3.inp
Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 -0.708325654905E+01 -7.0832565490499997 0 0 -0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01Fist/regtest-7-1/uo2_nvt_4.inp
Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 -0.118520483143E+03 -118.52048314300001 0 0 -0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03Fist/regtest-7-1/uo2_shell_npe_1.inp
Fist/regtest-7-1/uo2_shell_npe_2.inp 2 1.0e-14 -0.118483192177E+03 -118.48319217700001 0 0 -0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03Fist/regtest-7-1/uo2_shell_npe_2.inp
Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 -0.118447611436E+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+03Fist/regtest-7-1/uo2_shell_npe_2res.inp
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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+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+03Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 -0.118474601750E+03 -118.47460175000001 0 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 -0.118520798627E+03 -118.520798627 0 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 -0.118497693908E+03 -118.497693908 0 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 -0.117674397581E+03 -117.67439758099999 0 0 -0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 -0.118527186788E+03 -118.52718678799999 0 0 -0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 -0.118486599707E+03 -118.486599707 0 0 -0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 -0.118528714746E+03 -118.52871474600001 0 0 -0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 -0.118525319398E+03 -118.52531939799999 0 0 -0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 -0.118482304333E+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+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+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+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0e-14 -118.466826735735538 -118.46682673573552 1.55943e-15 0 -118.466826735735538-118.466826735735395-118.466826735735538-118.466826735735538-118.466826735735424-118.466826735735538-118.466826735735424-118.466826735735481-118.466826735735580-118.466826735735580-118.466826735735538-118.466826735735580-118.466826735735580-118.466826735735339-118.466826735735381-118.466826735735495-118.466826735735339-118.466826735735438-118.466826735735580-118.466826735735523-118.466826735735410 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 -118.436663515106090 -118.43666351510608 1.31986e-15 0 -118.436663515106090-118.436663515106204-118.436663515105948-118.436663515105977-118.436663515106147-118.436663515105920-118.436663515106204-118.436663515105920-118.436663515106133-118.436663515106133-118.436663515105977-118.436663515106019-118.436663515106019-118.436663515106147-118.436663515105963-118.436663515106076-118.436663515106090-118.436663515106076-118.436663515106019-118.436663515106019-118.436663515106190 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0e-14 -118.419914424522517 -118.41991442452257 1.44005e-15 0 -118.419914424522517-118.419914424522688-118.419914424522517-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522688-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522574-118.419914424522574-118.419914424522574-118.419914424522688-118.419914424522517-118.419914424522517-118.419914424522688-118.419914424522744-118.419914424522574-118.419914424522517-118.419914424522631 Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 -77.447361627232752 -77.447361627232738 1.46792e-15 0 -77.447361627232752-77.447361627232652-77.447361627232766-77.447361627232766-77.447361627232681-77.447361627232752-77.447361627232667-77.447361627232780-77.447361627232851-77.447361627232851-77.447361627232766-77.447361627232738-77.447361627232766-77.447361627232667-77.447361627232652-77.447361627232624-77.447361627232681-77.447361627232738-77.447361627232738-77.447361627232752-77.447361627232695 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 -77.423550550309514 2.93675e-15 0 -77.423550550309457-77.423550550309741-77.423550550309429-77.423550550309457-77.423550550309713-77.423550550309457-77.423550550309727-77.423550550309486-77.423550550309514-77.423550550309542-77.423550550309486-77.423550550309471-77.423550550309486-77.423550550309685-77.423550550309727-77.423550550309727-77.423550550309741-77.423550550309699-77.423550550309471-77.423550550309457-77.423550550309713 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 2.87823e-15 0 -118.496676418722132-118.496676418722274-118.496676418722132-118.496676418722188-118.496676418722387-118.496676418722075-118.496676418722330-118.496676418722132-118.496676418722217-118.496676418722245-118.496676418722132-118.496676418722217-118.496676418722217-118.496676418722558-118.496676418722416-118.496676418722359-118.496676418722501-118.496676418722473-118.496676418722217-118.496676418722103-118.496676418722473 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 -118.4682009502198 4.31838e-15 0 -118.468200950219966-118.468200950219625-118.468200950219909-118.468200950220080-118.468200950219483-118.468200950220023-118.468200950219540-118.468200950220023-118.468200950219796-118.468200950219767-118.468200950220023-118.468200950220051-118.468200950219995-118.468200950219398-118.468200950219483-118.468200950219426-118.468200950219455-118.468200950219511-118.468200950220051-118.468200950220051-118.468200950219284 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 -77.451043466455303 1.10089e-15 0 -77.451043466455289-77.451043466455260-77.451043466455317-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455232-77.451043466455332-77.451043466455360-77.451043466455346-77.451043466455289-77.451043466455317-77.451043466455317-77.451043466455218-77.451043466455218-77.451043466455232-77.451043466455218-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455218 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 -77.422933585101291-77.422933585101376-77.422933585101305-77.422933585101319-77.422933585101404-77.422933585101305-77.422933585101404-77.422933585101319-77.422933585101376-77.422933585101376-77.422933585101319-77.422933585101333-77.422933585101319-77.422933585101376-77.422933585101362-77.422933585101376-77.422933585101362-77.422933585101418-77.422933585101333-77.422933585101262-77.422933585101347 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 -118.50837955361827 1.79872e-15 0 -118.508379553618425-118.508379553618113-118.508379553618369-118.508379553618482-118.508379553618170-118.508379553618425-118.508379553618056-118.508379553618425-118.508379553618269-118.508379553618269-118.508379553618482-118.508379553618411-118.508379553618354-118.508379553618170-118.508379553618212-118.508379553618155-118.508379553618227-118.508379553618099-118.508379553618411-118.508379553618354-118.508379553618155 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 -118.506726020459837-118.506726020460064-118.506726020459894-118.506726020459780-118.506726020460292-118.506726020459837-118.506726020460178-118.506726020459837-118.506726020459922-118.506726020460007-118.506726020459780-118.506726020459766-118.506726020459823-118.506726020460349-118.506726020460221-118.506726020460164-118.506726020460292-118.506726020460121-118.506726020459766-118.506726020459837-118.506726020460405 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 -77.451036422535751-77.451036422535921-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535879-77.451036422535736-77.451036422535807-77.451036422535807-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535893-77.451036422535893-77.451036422535879-77.451036422535879-77.451036422535864-77.451036422535751-77.451036422535765-77.451036422535893 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 -77.426818554410261 7.34157e-16 0 -77.426818554410275-77.426818554410261-77.426818554410247-77.426818554410275-77.426818554410232-77.426818554410261-77.426818554410247-77.426818554410289-77.426818554410204-77.426818554410204-77.426818554410275-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410232-77.426818554410261-77.426818554410232-77.426818554410289-77.426818554410289-77.426818554410275-77.426818554410247 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 1.1016e-15 0 -77.401271299843842-77.401271299843856-77.401271299843842-77.401271299843827-77.401271299843870-77.401271299843827-77.401271299843899-77.401271299843827-77.401271299843799-77.401271299843799-77.401271299843813-77.401271299843842-77.401271299843827-77.401271299843870-77.401271299843913-77.401271299843927-77.401271299843842-77.401271299843899-77.401271299843842-77.401271299843842-77.401271299843913 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 -77.384189078997920-77.384189078997835-77.384189078997906-77.384189078997935-77.384189078997878-77.384189078997920-77.384189078997892-77.384189078997892-77.384189078997892-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997935-77.384189078997892-77.384189078997892-77.384189078997835-77.384189078997892-77.384189078997863-77.384189078997949-77.384189078997920-77.384189078997892 Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 -77.223324647986928 -77.223324647984981 4.85268e-13 0 -77.223324647984967-77.223324647984953-77.223324647984981-77.223324647987056-77.223324647985493-77.223324647985564-77.223324647985493-77.223324647985592-77.223324647987965-77.223324647987965-77.223324647984825-77.223324647972419-77.223324647972433-77.223324647984754-77.223324647972433-77.223324647972504-77.223324647986928-77.223324647984754-77.223324647972419-77.223324648003697-77.223324648022455 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 9.1729e-16 0 -77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420373-77.461096482420288-77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 -77.461096482422946 -77.461096482422946 3.33893e-14 0 -77.461096482423017-77.461096482420359-77.461096482422974-77.461096482423017-77.461096482420359-77.461096482423017-77.461096482420373-77.461096482422946-77.461096482423812-77.461096482423827-77.461096482423017-77.461096482423017-77.461096482422946-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482423017-77.461096482423017-77.461096482420359 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 -118.53015882785337 -118.53015882785299 7.26547e-14 0 -118.530158827853711-118.530158827845440-118.530158827853768-118.530158827853711-118.530158827844645-118.530158827853882-118.530158827845554-118.530158827853768-118.530158827852986-118.530158827852986-118.530158827853597-118.530158827853725-118.530158827853782-118.530158827844701-118.530158827844545-118.530158827845000-118.530158827844645-118.530158827844943-118.530158827853725-118.530158827853953-118.530158827844375 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 -118.53015882785155 4.83166e-14 0 -118.530158827850585-118.530158827852148-118.530158827851039-118.530158827851665-118.530158827852489-118.530158827851153-118.530158827852944-118.530158827851551-118.530158827852517-118.530158827852460-118.530158827850698-118.530158827846378-118.530158827851764-118.530158827854819-118.530158827848567-118.530158827846208-118.530158827854763-118.530158827857278-118.530158827846378-118.530158827850670-118.530158827849064 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 -118.5301588278549 6.95375e-15 0 -118.530158827854791-118.530158827854819-118.530158827854649-118.530158827854791-118.530158827855445-118.530158827854819-118.530158827855246-118.530158827854649-118.530158827855630-118.530158827855601-118.530158827854905-118.530158827854834-118.530158827854692-118.530158827855729-118.530158827855686-118.530158827855630-118.530158827855217-118.530158827855516-118.530158827854834-118.530158827854862-118.530158827854919 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 4.76991e-15 0 -77.461096432231159-77.461096432231258-77.461096432231145-77.461096432231159-77.461096432231216-77.461096432231159-77.461096432231301-77.461096432231159-77.461096432231315-77.461096432231315-77.461096432230846-77.461096432231159-77.461096432231159-77.461096432231230-77.461096432231216-77.461096432231301-77.461096432231230-77.461096432231258-77.461096432231159-77.461096432231173-77.461096432231230 Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 -77.448416774070523 -77.448416774070552 9.83582e-11 0 -77.448416774070552-77.448416774070481-77.448416774070552-77.448416774070537-77.448416774070637-77.448416774070679-77.448416774070765-77.448416774070651-77.448416774070907-77.448416774070921-77.448416774070537-77.448416773646642-77.448416774070679-77.448416766453406-77.448416767350039-77.448416774070566-77.448416766452866-77.448416774070495-77.448416773646642-77.448416774070580-77.448416774070040 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 -77.448416774068647 2.31195e-14 0 -77.448416774069074-77.448416774069969-77.448416774068022-77.448416774068065-77.448416774067127-77.448416774067780-77.448416774066857-77.448416774068647-77.448416774070139-77.448416774067908-77.448416774068036-77.448416774069059-77.448416774068562-77.448416774068875-77.448416774069202-77.448416774068832-77.448416774069443-77.448416774066956-77.448416774069059-77.448416774067212-77.448416774069017 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 -77.448416774070694 4.03674e-15 0 -77.448416774070651-77.448416774070878-77.448416774070651-77.448416774070651-77.448416774070978-77.448416774070608-77.448416774070921-77.448416774070608-77.448416774070708-77.448416774070694-77.448416774070623-77.448416774070580-77.448416774070637-77.448416774071006-77.448416774070964-77.448416774070850-77.448416774070907-77.448416774070893-77.448416774070580-77.448416774070651-77.448416774070964 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 -77.447361627232752-77.447361627232652-77.447361627232738-77.447361627232766-77.447361627232681-77.447361627232752-77.447361627232709-77.447361627232780-77.447361627232851-77.447361627232851-77.447361627232766-77.447361627232738-77.447361627232766-77.447361627232667-77.447361627232652-77.447361627232624-77.447361627232681-77.447361627232667-77.447361627232738-77.447361627232752-77.447361627232695 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 -118.468476040377197-118.468476040377340-118.468476040377197-118.468476040377197-118.468476040377169-118.468476040377197-118.468476040377169-118.468476040377254-118.468476040377169-118.468476040377169-118.468476040377197-118.468476040377226-118.468476040377169-118.468476040377112-118.468476040377141-118.468476040377311-118.468476040377226-118.468476040377197-118.468476040377226-118.468476040377169-118.468476040377254 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 -77.400614122543715 1.83601e-15 0 -77.400614122543701-77.400614122543772-77.400614122543672-77.400614122543743-77.400614122543729-77.400614122543729-77.400614122543857-77.400614122543715-77.400614122543701-77.400614122543672-77.400614122543715-77.400614122543701-77.400614122543715-77.400614122543729-77.400614122543772-77.400614122543729-77.400614122543715-77.400614122543743-77.400614122543701-77.400614122543701-77.400614122543772 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 -77.451043466455289-77.451043466455260-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455275-77.451043466455332-77.451043466455346-77.451043466455346-77.451043466455289-77.451043466455317-77.451043466455317-77.451043466455218-77.451043466455218-77.451043466455275-77.451043466455218-77.451043466455289-77.451043466455317-77.451043466455317-77.451043466455218 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 -118.46179904311477 3.71881e-15 0 -118.461799043114780-118.461799043115093-118.461799043114723-118.461799043114752-118.461799043115093-118.461799043114752-118.461799043115207-118.461799043114752-118.461799043114709-118.461799043114709-118.461799043114723-118.461799043114766-118.461799043114766-118.461799043115150-118.461799043115136-118.461799043115192-118.461799043115150-118.461799043115136-118.461799043114766-118.461799043114766-118.461799043115136 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 -77.400354384089681 2.20322e-15 0 -77.400354384089582-77.400354384089738-77.400354384089539-77.400354384089638-77.400354384089695-77.400354384089610-77.400354384089752-77.400354384089567-77.400354384089681-77.400354384089695-77.400354384089638-77.400354384089610-77.400354384089553-77.400354384089724-77.400354384089724-77.400354384089852-77.400354384089724-77.400354384089738-77.400354384089610-77.400354384089610-77.400354384089766 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 7.33927e-16 0 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549295-77.451036391549238-77.451036391549181-77.451036391549181-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238 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 -118.46306679326642 1.1996e-15 0 -118.463066793266336-118.463066793266393-118.463066793266279-118.463066793266336-118.463066793266449-118.463066793266279-118.463066793266506-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266336-118.463066793266421-118.463066793266421-118.463066793266449-118.463066793266478-118.463066793266478-118.463066793266449-118.463066793266478-118.463066793266421-118.463066793266364-118.463066793266478 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 -77.402157165972937 7.34391e-16 0 -77.402157165972909-77.402157165972966-77.402157165972909-77.402157165972881-77.402157165972980-77.402157165972937-77.402157165972994-77.402157165972937-77.402157165972881-77.402157165972895-77.402157165972909-77.402157165972909-77.402157165972909-77.402157165972994-77.402157165972937-77.402157165972994-77.402157165972994-77.402157165972952-77.402157165972909-77.402157165972895-77.402157165972994 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 7.33927e-16 0 -77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549181-77.451036391549195-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238 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 -118.46306737391549 3.35889e-15 0 -118.463067373915493-118.463067373915152-118.463067373915550-118.463067373915521-118.463067373915095-118.463067373915578-118.463067373915095-118.463067373915521-118.463067373915464-118.463067373915578-118.463067373915493-118.463067373915521-118.463067373915521-118.463067373915095-118.463067373915095-118.463067373915152-118.463067373915095-118.463067373915209-118.463067373915521-118.463067373915493-118.463067373915152 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 -77.402162598499288-77.402162598499174-77.402162598499302-77.402162598499316-77.402162598499260-77.402162598499316-77.402162598499274-77.402162598499345-77.402162598499174-77.402162598499203-77.402162598499316-77.402162598499345-77.402162598499345-77.402162598499260-77.402162598499274-77.402162598499189-77.402162598499260-77.402162598499231-77.402162598499345-77.402162598499316-77.402162598499288 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 2.27909e-15 0 -118.471207246616927-118.471207246616927-118.471207246616871-118.471207246616927-118.471207246617155-118.471207246616984-118.471207246617041-118.471207246617041-118.471207246616885-118.471207246616885-118.471207246616984-118.471207246616970-118.471207246617027-118.471207246617155-118.471207246617254-118.471207246616970-118.471207246617212-118.471207246617084-118.471207246616970-118.471207246617027-118.471207246617141 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 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.041076 0.041076000000000001 0 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.017655 0.017655000000000001 0 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.008410 0.0084100000000000008 0 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 -619.588154772236749 -619.5881547722355 1.87158e-14 0 -619.588154772236749-619.588154772230041-619.588154772238227-619.588154772234816-619.588154772227767-619.588154772235612-619.588154772231633-619.588154772237203-619.588154772237544-619.588154772237544-619.588154772235498-619.588154772236635-619.588154772237090-619.588154772226858-619.588154772223902-619.588154772229586-619.588154772226403-619.588154772229586-619.588154772236635-619.588154772236862-619.588154772229814 Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 -77.426302152735047 -77.426302152735047 7.34162e-16 0 -77.426302152735047-77.426302152734991-77.426302152735047-77.426302152735033-77.426302152735062-77.426302152735033-77.426302152735005-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735062-77.426302152735062-77.426302152735019-77.426302152735047-77.426302152735019-77.426302152735047-77.426302152735047-77.426302152735062 Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 -77.379440574247923 -77.37944057424798 2.20382e-15 0 -77.379440574247923-77.379440574248093-77.379440574247909-77.379440574247965-77.379440574248093-77.379440574247937-77.379440574248150-77.379440574247909-77.379440574247980-77.379440574247980-77.379440574247965-77.379440574247937-77.379440574247937-77.379440574248079-77.379440574248108-77.379440574248136-77.379440574248079-77.379440574248108-77.379440574247937-77.379440574247965-77.379440574248122 Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 -77.372160495540030 -77.37216049554003 1.10201e-15 0 -77.372160495540030-77.372160495540015-77.372160495540030-77.372160495540058-77.372160495539958-77.372160495540072-77.372160495540015-77.372160495540072-77.372160495540044-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540015-77.372160495539944-77.372160495539973-77.372160495540015-77.372160495539973-77.372160495540058-77.372160495540058-77.372160495539944 Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 -0.145433971013E+01 -1.45433971013 0 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 -0.145433971013E+01 -1.45433971013 0 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 -0.136974966200E+01 -1.369749662 0 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.001889472912769 0.001889472912769 0 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.000223097362743 0.00022309736274300001 4.48229e-12 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362744Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.001968805442415 0.0019688054424150002 0 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.000302525350669 0.00030252535066900002 0 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.001975463094463 0.0019754630944630001 0 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.000309233059997 0.000309233059997 0 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
Fist/regtest-field/efield_md.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-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-field/efield_md.inp
Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.002890736790409 0.0028907367904090001 0 0 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.001676117356686 0.0016761173566859999 0 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 -0.195304427242750 -0.19530442724274999 0 0 -0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750Fist/regtest-gauss/gc_.gcd.inp
Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 -0.240496263356153 -0.24049626335615301 4.15475e-15 0 -0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356152-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356153-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 -0.186788602367862 -0.18678860236786199 5.34937e-15 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367863-0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 -0.237489897094127 -0.23748989709412699 0 0 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 -0.210803365501400 -0.2108033655014 0 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 -0.141427140569007 -0.14142714056900699 0 0 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 -0.178953914220066 -0.17895391422006601 0 0 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 -0.166636417376163 -0.166636417376163 0 0 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 -0.157193249321371 -0.15719324932137099 0 0 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.001676117356686 0.0016761173566859999 0 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.003912081049702 0.0039120810497019999 0 0 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 -0.186788602367862 -0.18678860236786199 5.34937e-15 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367863-0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 -0.212546527552354 -0.21254652755235401 0 0 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 -0.190337985083343 -0.19033798508334299 0 0 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 -0.251871329336476 -0.25187132933647599 0 0 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 -0.210803365501400 -0.2108033655014 0 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
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Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 -0.191065289715061 -0.19106528971506101 0 0 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 -0.213789292944910 -0.21378929294491 0 0 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 -0.205901899421172 -0.20590189942117201 0 0 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 -0.206857725628395 -0.20685772562839499 0 0 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 -0.206348926910702 -0.206348926910702 0 0 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 -0.202570939121215 -0.20257093912121499 0 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 -35.644084174653557 -35.644084174653571 6.17966e-15 0 -35.644084174653521-35.644084174653621-35.644084174653443-35.644084174653571-35.644084174653564-35.644084174653550-35.644084174653642-35.644084174653543-35.644084174653528-35.644084174653536-35.644084174653536-35.644084174653571-35.644084174653649-35.644084174653713-35.644084174653791-35.644084174653777-35.644084174653713-35.644084174653685-35.644084174653571-35.644084174653479-35.644084174653734-35.644084174653472-35.644084174653543-35.644084174653557Fist/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 -35.64408415205115 3.98428e-10 0 -35.644084166105984-35.644084152123177-35.644084166183987-35.644084151415477-35.644084151050521-35.644084152051150-35.644084152019744-35.644084152109414-35.644084165887570-35.644084152038310-35.644084151066124-35.644084152006634-35.644084152075379-35.644084152124378-35.644084164962827-35.644084152081703-35.644084152021556-35.644084150951791-35.644084152006634-35.644084152123689-35.644084151415171-35.644084152086378-35.644084166252753-35.644084151283536Fist/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 -35.644084203938533 8.13323e-14 0 -35.644084203937524-35.644084203937375-35.644084203939109-35.644084203937943-35.644084203937553-35.644084203940061-35.644084203938974-35.644084203938291-35.644084203938668-35.644084203938597-35.644084203938348-35.644084203939080-35.644084203938135-35.644084203938029-35.644084203937894-35.644084203938618-35.644084203938526-35.644084203935691-35.644084203939080-35.644084203938533-35.644084203935634-35.644084203938817-35.644084203938668-35.644084203939315Fist/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 -35.644084204218757 2.58893e-10 0 -35.644084204959960-35.644084204949593-35.644084204218757-35.644084194990754-35.644084202618018-35.644084204061656-35.644084195425705-35.644084195580135-35.644084204228562-35.644084203587362-35.644084204450451-35.644084195435497-35.644084204961061-35.644084204710161-35.644084204660764-35.644084201164020-35.644084204707546-35.644084204441626-35.644084195435497-35.644084203564134-35.644084204033035-35.644084205175837-35.644084204950900-35.644084204938260Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 -1210.562919201514887 -1210.5629192021411 1.05745e-12 0 -1210.562919202424382-1210.562919201777504-1210.562919201928935-1210.562919202249532-1210.562919201553996-1210.562919201554223-1210.562919202141074-1210.562919201883460-1210.562919203421188-1210.562919201617888-1210.562919201553541-1210.562919202425292-1210.562919203239517-1210.562919202425292-1210.562919201793193-1210.562919202232933-1210.562919202383000-1210.562919202228386-1210.562919202425292-1210.562919201110617-1210.562919201792738-1210.562919202544890-1210.562919201196792-1210.562919201775458Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 -1210.460826328278017 -1210.4608263284529 4.0536e-13 0 -1210.460826328215944-1210.460826328808480-1210.460826328016765-1210.460826328279609-1210.460826328943540-1210.460826328303483-1210.460826328177063-1210.460826328509029-1210.460826328502662-1210.460826328530629-1210.460826328453550-1210.460826328303938-1210.460826328527219-1210.460826328278699-1210.460826328203211-1210.460826328493567-1210.460826328453322-1210.460826328599296-1210.460826328303938-1210.460826328943540-1210.460826328279836-1210.460826328452870-1210.460826328381472-1210.460826328268922Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 -1210.524637046745283 -1210.5246370467464 1.8182e-13 0 -1210.524637046745511-1210.524637046966518-1210.524637046963335-1210.524637046745283-1210.524637046745511-1210.524637046745511-1210.524637046886255-1210.524637046922180-1210.524637046758926-1210.524637046712769-1210.524637046746420-1210.524637046746420-1210.524637046951511-1210.524637046745511-1210.524637046746420-1210.524637046891030-1210.524637046745738-1210.524637046905127-1210.524637046746420-1210.524637046745738-1210.524637046745283-1210.524637046745740-1210.524637046778935-1210.524637046751650Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 -35.644084205321462 -35.644084205321548 3.38884e-15 0 -35.644084205321462-35.644084205321462-35.644084205321462-35.644084205321626-35.644084205321448-35.644084205321548-35.644084205321477-35.644084205321548-35.644084205321562-35.644084205321555-35.644084205321626-35.644084205321668-35.644084205321647-35.644084205321505-35.644084205321526-35.644084205321519-35.644084205321484-35.644084205321519-35.644084205321668-35.644084205321583-35.644084205321654-35.644084205321512-35.644084205321562-35.644084205321640Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 -35.644084205340675 -35.64408420534069 2.99016e-15 0 -35.644084205340619-35.644084205340633-35.644084205340647-35.644084205340704-35.644084205340697-35.644084205340690-35.644084205340718-35.644084205340711-35.644084205340633-35.644084205340633-35.644084205340704-35.644084205340732-35.644084205340789-35.644084205340619-35.644084205340747-35.644084205340747-35.644084205340619-35.644084205340683-35.644084205340732-35.644084205340654-35.644084205340619-35.644084205340583-35.644084205340711-35.644084205340683Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 -35.644084195146633 -35.644084195146668 4.18622e-15 0 -35.644084195146561-35.644084195146533-35.644084195146647-35.644084195146633-35.644084195146817-35.644084195146647-35.644084195146604-35.644084195146633-35.644084195146668-35.644084195146682-35.644084195146611-35.644084195146746-35.644084195146789-35.644084195146789-35.644084195146654-35.644084195146675-35.644084195146682-35.644084195146576-35.644084195146746-35.644084195146625-35.644084195146590-35.644084195146675-35.644084195146696-35.644084195146668Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 -35.644084204213243 -35.644084204253126 4.23486e-12 0 -35.644084204197767-35.644084204216064-35.644084204189504-35.644084204265226-35.644084204254213-35.644084204262825-35.644084204260665-35.644084204253943-35.644084204217378-35.644084204183528-35.644084204263677-35.644084204262342-35.644084204264828-35.644084204209662-35.644084204248188-35.644084204225749-35.644084204253772-35.644084204229394-35.644084204262342-35.644084204260714-35.644084204102178-35.644084204253126-35.644084204176110-35.644084204132071Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 -35.644084195558335 -35.644084190303211 4.73116e-10 0 -35.644084196494788-35.644084188197908-35.644084194352629-35.644084193847938-35.644084191846815-35.644084186216602-35.644084190303211-35.644084186066685-35.644084205295584-35.644084196528929-35.644084193311961-35.644084173439424-35.644084187890620-35.644084204717657-35.644084186040928-35.644084180212083-35.644084185835048-35.644084204969907-35.644084173439424-35.644084182622706-35.644084182385662-35.644084199287633-35.644084186278164-35.644084204985141Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 -129.12247913626771 -129.12247913599333 5.09499e-11 0 -129.122479135993331-129.122479138891947-129.122479136079676-129.122479135148637-129.122479138985170-129.122479136979223-129.122479142487208-129.122479135986424-129.122479130209740-129.122479130254334-129.122479136442735-129.122479134797857-129.122479134836766-129.122479140394404-129.122479138863980-129.122479142572104-129.122479141473292-129.122479142042550-129.122479134797857-129.122479133469483-129.122479139368068-129.122479129880276-129.122479135456047-129.122479134901255Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 -129.05206532770148 -129.05206533160626 1.18545e-10 0 -129.052065320037769-129.052065331606258-129.052065329991990-129.052065316307790-129.052065325981090-129.052065326476026-129.052065332228352-129.052065327962424-129.052065325935587-129.052065334970990-129.052065331354612-129.052065339724038-129.052065332207889-129.052065332849679-129.052065334044073-129.052065333813971-129.052065331543218-129.052065328188888-129.052065339724038-129.052065334598041-129.052065333222885-129.052065329307283-129.052065336755476-129.052065336895254Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 -129.28637033131494 -129.28637033339362 4.50067e-10 0 -129.286370283647670-129.286370353414242-129.286370314882731-129.286370336143648-129.286370295889157-129.286370296075631-129.286370391581130-129.286370318446757-129.286370326643208-129.286370344028967-129.286370308650561-129.286370340487650-129.286370300657069-129.286370353596340-129.286370344334074-129.286370304642332-129.286370346389589-129.286370346523455-129.286370340487650-129.286370278971447-129.286370311601587-129.286370366815703-129.286370320299710-129.286370333393620Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 -129.23692670296523 -129.23692670286141 8.03366e-13 0 -129.236926702965235-129.236926702831596-129.236926702916662-129.236926702880368-129.236926702891225-129.236926702889178-129.236926702802975-129.236926702902480-129.236926702835376-129.236926702836570-129.236926702881192-129.236926702861410-129.236926702933090-129.236926702846745-129.236926702782711-129.236926702772678-129.236926702797973-129.236926702769665-129.236926702861410-129.236926702889406-129.236926702935591-129.236926702838190-129.236926702957305-129.236926702840890Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 -129.28637032411459 -129.28637032411459 4.64216e-10 0 -129.286370295064387-129.286370365657149-129.286370305804041-129.286370352055627-129.286370324114586-129.286370303598829-129.286370348087360-129.286370327703423-129.286370322585611-129.286370331481891-129.286370296296155-129.286370316018008-129.286370327651497-129.286370339908160-129.286370324242114-129.286370327621341-129.286370349348402-129.286370264097741-129.286370316018008-129.286370335813046-129.286370331964605-129.286370284778258-129.286370305259766-129.286370311142150Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 -129.28636945323004 -129.28636945354606 8.28669e-12 0 -129.286369453583376-129.286369452966198-129.286369453714741-129.286369453607932-129.286369452586484-129.286369453658892-129.286369452687921-129.286369453673331-129.286369453310868-129.286369453321242-129.286369453590282-129.286369453562031-129.286369453546058-129.286369452610813-129.286369452474702-129.286369453061923-129.286369452773528-129.286369452754485-129.286369453562031-129.286369453620296-129.286369452723392-129.286369453366859-129.286369453768998-129.286369453715508Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 -129.03437105082563 -129.03437105082799 5.48459e-14 0 -129.034371050829662-129.034371050827531-129.034371050829463-129.034371050829606-129.034371050827986-129.034371050828923-129.034371050824433-129.034371050830174-129.034371050825087-129.034371050825342-129.034371050828895-129.034371050829691-129.034371050830117-129.034371050824518-129.034371050821051-129.034371050820909-129.034371050826479-129.034371050821761-129.034371050829691-129.034371050830259-129.034371050821534-129.034371050825428-129.034371050829577-129.034371050829122Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 -129.2369243617301 -129.2369243617301 1.1323e-09 0 -129.236924349628083-129.236924465909937-129.236924322051607-129.236924327894599-129.236924475098789-129.236924361730104-129.236924468833280-129.236924302761963-129.236924348690536-129.236924345797576-129.236924344181119-129.236924367349758-129.236924328675656-129.236924508064590-129.236924474171275-129.236924446906528-129.236924470335708-129.236924458926552-129.236924367349758-129.236924353412832-129.236924456758317-129.236924365082928-129.236924334620824-129.236924340929590Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 -129.2369243617301 -129.2369243617301 1.1323e-09 0 -129.236924349628083-129.236924466778532-129.236924322913467-129.236924327894599-129.236924479280447-129.236924361730104-129.236924448130225-129.236924323997584-129.236924352897802-129.236924352475967-129.236924344181119-129.236924367349758-129.236924317487649-129.236924508064590-129.236924474171275-129.236924446134168-129.236924470335708-129.236924478850682-129.236924367349758-129.236924353412832-129.236924456758317-129.236924365082928-129.236924360605826-129.236924312529794Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 -129.22195126442756 -129.22195126575539 7.63628e-09 0 -129.221950279054965-129.221950279301780-129.221951276187156-129.221951278004383-129.221950279017904-129.221951268571416-129.221951291441201-129.221951269532980-129.221950279268583-129.221950279146597-129.221951264348434-129.221950278996019-129.221951277285143-129.221951281254348-129.221950279033933-129.221951281932547-129.221951281213990-129.221951284332789-129.221950278996019-129.221951270673486-129.221950278992210-129.221950279366837-129.221950278980216-129.221951265755393Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 -129.12318608682179 -129.12318608682077 4.22617e-14 0 -129.123186086821761-129.123186086826081-129.123186086819913-129.123186086820766-129.123186086818833-129.123186086822585-129.123186086826223-129.123186086819601-129.123186086819061-129.123186086818180-129.123186086822216-129.123186086820084-129.123186086822727-129.123186086825143-129.123186086824660-129.123186086825370-129.123186086824177-129.123186086825513-129.123186086820084-129.123186086815622-129.123186086820510-129.123186086819231-129.123186086822869-129.123186086816247Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 -129.28637032103501 -129.28637031601801 6.11564e-10 0 -129.286370295064387-129.286370336305481-129.286370273238958-129.286370352055627-129.286370324114586-129.286370322645837-129.286370356510758-129.286370278753793-129.286370295542127-129.286370315031149-129.286370296296155-129.286370316018008-129.286370305263347-129.286370339908160-129.286370324242114-129.286370236951058-129.286370349348402-129.286370312339756-129.286370316018008-129.286370335813046-129.286370331964605-129.286370284778258-129.286370295536472-129.286370327344542Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 -34.187394923767854 -34.18739492376789 1.45486e-15 0 -34.187394923767854-34.187394923767897-34.187394923767854-34.187394923767869-34.187394923767918-34.187394923767862-34.187394923767897-34.187394923767847-34.187394923767897-34.187394923767904-34.187394923767854-34.187394923767862-34.187394923767847-34.187394923767897-34.187394923767940-34.187394923767926-34.187394923767911-34.187394923767904-34.187394923767862-34.187394923767862-34.187394923767911-34.187394923767890-34.187394923767869-34.187394923767869Fist/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 -34.187395701653934 1.17197e-08 0 -34.187395768271870-34.187395702362309-34.187395701653934-34.187395784020588-34.187395300986580-34.187395701662226-34.187395702032745-34.187395539420926-34.187395704144990-34.187395479128519-34.187395721955177-34.187395352703852-34.187395688598954-34.187395701581224-34.187395704716366-34.187395542357692-34.187395701684814-34.187395718507915-34.187395352703852-34.187395701637890-34.187395701597346-34.187395687320702-34.187395705239830-34.187395430971790Fist/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 -34.187395859432193 5.71553e-13 0 -34.187395859435235-34.187395859436656-34.187395859429927-34.187395859431412-34.187395859432698-34.187395859432193-34.187395859437842-34.187395859429650-34.187395859438148-34.187395859444784-34.187395859431348-34.187395859430929-34.187395859450369-34.187395859435824-34.187395859434076-34.187395859451733-34.187395859430076-34.187395859427113-34.187395859430929-34.187395859443605-34.187395859427959-34.187395859433657-34.187395859427333-34.187395859425251Fist/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 -34.187395864060399 5.15028e-10 0 -34.187395849007949-34.187395864717899-34.187395861455315-34.187395859078869-34.187395846452922-34.187395865590233-34.187395865660591-34.187395864060399-34.187395868497447-34.187395858430293-34.187395865261898-34.187395849937694-34.187395861993338-34.187395864444028-34.187395863228225-34.187395866224250-34.187395865590659-34.187395864608384-34.187395849937694-34.187395853013598-34.187395864766884-34.187395864696953-34.187395864031224-34.187395867476212Fist/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 -34.187395867233498 2.49405e-15 0 -34.187395867233498-34.187395867233434-34.187395867233519-34.187395867233512-34.187395867233469-34.187395867233512-34.187395867233455-34.187395867233526-34.187395867233427-34.187395867233434-34.187395867233512-34.187395867233498-34.187395867233519-34.187395867233469-34.187395867233434-34.187395867233413-34.187395867233462-34.187395867233448-34.187395867233498-34.187395867233505-34.187395867233448-34.187395867233448-34.187395867233505-34.187395867233519Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 -34.187395869049013 -34.18739586904902 2.28621e-15 0 -34.187395869049013-34.187395869049013-34.187395869049020-34.187395869049041-34.187395869049041-34.187395869049041-34.187395869049027-34.187395869049041-34.187395869048942-34.187395869048942-34.187395869049055-34.187395869049055-34.187395869049027-34.187395869048991-34.187395869049006-34.187395869048984-34.187395869048999-34.187395869049006-34.187395869049055-34.187395869049041-34.187395869049013-34.187395869048956-34.187395869049027-34.187395869049020Fist/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 -34.187395868578733 2.37885e-11 0 -34.187395868578747-34.187395869391651-34.187395869391317-34.187395869391466-34.187395868573518-34.187395868578790-34.187395868573795-34.187395869390805-34.187395868578726-34.187395868578726-34.187395868578733-34.187395869391999-34.187395868578683-34.187395868578740-34.187395868573773-34.187395869390976-34.187395868573539-34.187395868578861-34.187395869391999-34.187395868578726-34.187395869391771-34.187395868578719-34.187395868578690-34.187395868578726Fist/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 2.07838e-15 0 -34.187395866212150-34.187395866212192-34.187395866212135-34.187395866212142-34.187395866212135-34.187395866212171-34.187395866212206-34.187395866212192-34.187395866212206-34.187395866212192-34.187395866212135-34.187395866212157-34.187395866212221-34.187395866212221-34.187395866212114-34.187395866212093-34.187395866212128-34.187395866212142-34.187395866212157-34.187395866212142-34.187395866212107-34.187395866212150-34.187395866212192-34.187395866212135Fist/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 -34.187395819353227 1.39326e-09 0 -34.187395858582491-34.187395839381473-34.187395799744280-34.187395819353227-34.187395813746100-34.187395798009710-34.187395838115407-34.187395842870018-34.187395832584862-34.187395792785637-34.187395845889299-34.187395783908073-34.187395771721462-34.187395837010492-34.187395824364010-34.187395817524447-34.187395798237070-34.187395837410861-34.187395783908073-34.187395807174802-34.187395834192294-34.187395846581168-34.187395813794517-34.187395771802180Fist/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 2.07969e-15 0 -34.165775691654950-34.165775691655021-34.165775691654957-34.165775691654957-34.165775691655021-34.165775691654950-34.165775691655021-34.165775691654957-34.165775691654922-34.165775691654922-34.165775691654964-34.165775691654950-34.165775691654957-34.165775691655028-34.165775691655007-34.165775691655007-34.165775691655007-34.165775691655021-34.165775691654950-34.165775691654957-34.165775691655021-34.165775691654936-34.165775691654950-34.165775691654950Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 -34.165775860241943 -34.165775860241958 7.27892e-15 0 -34.165775860241943-34.165775860241922-34.165775860241951-34.165775860241880-34.165775860242000-34.165775860241951-34.165775860242078-34.165775860241929-34.165775860241936-34.165775860241929-34.165775860241958-34.165775860242057-34.165775860241958-34.165775860241951-34.165775860242100-34.165775860242157-34.165775860242206-34.165775860241986-34.165775860242057-34.165775860241872-34.165775860241894-34.165775860241965-34.165775860241965-34.165775860241979Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-14 -34.165775838192260 -34.165775838192246 2.28766e-15 0 -34.165775838192260-34.165775838192296-34.165775838192246-34.165775838192268-34.165775838192275-34.165775838192260-34.165775838192268-34.165775838192253-34.165775838192225-34.165775838192239-34.165775838192246-34.165775838192246-34.165775838192239-34.165775838192324-34.165775838192225-34.165775838192296-34.165775838192324-34.165775838192324-34.165775838192246-34.165775838192239-34.165775838192246-34.165775838192253-34.165775838192246-34.165775838192232Fist/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 2.7036e-15 0 -34.165775835825670-34.165775835825627-34.165775835825706-34.165775835825691-34.165775835825677-34.165775835825677-34.165775835825777-34.165775835825649-34.165775835825684-34.165775835825684-34.165775835825670-34.165775835825691-34.165775835825684-34.165775835825677-34.165775835825670-34.165775835825691-34.165775835825720-34.165775835825698-34.165775835825691-34.165775835825698-34.165775835825663-34.165775835825663-34.165775835825684-34.165775835825698Fist/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 -34.165775670048262-34.165775670048298-34.165775670048305-34.165775670048305-34.165775670048312-34.165775670048312-34.165775670048305-34.165775670048298-34.165775670048319-34.165775670048319-34.165775670048326-34.165775670048347-34.165775670048333-34.165775670048390-34.165775670048355-34.165775670048319-34.165775670048362-34.165775670048312-34.165775670048347-34.165775670048305-34.165775670048319-34.165775670048319-34.165775670048284-34.165775670048333Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 -35.282422070543703 -35.282422070543696 2.01387e-15 0 -35.282422070543696-35.282422070543667-35.282422070543710-35.282422070543710-35.282422070543653-35.282422070543703-35.282422070543660-35.282422070543696-35.282422070543738-35.282422070543731-35.282422070543731-35.282422070543724-35.282422070543738-35.282422070543667-35.282422070543653-35.282422070543689-35.282422070543625-35.282422070543646-35.282422070543724-35.282422070543696-35.282422070543667-35.282422070543724-35.282422070543682-35.282422070543689Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 -35.282422123859703 -35.282422123859703 4.83329e-15 0 -35.282422123859703-35.282422123859739-35.282422123859682-35.282422123859668-35.282422123859646-35.282422123859689-35.282422123859803-35.282422123859646-35.282422123859725-35.282422123859710-35.282422123859703-35.282422123859710-35.282422123859661-35.282422123859625-35.282422123859746-35.282422123859654-35.282422123859725-35.282422123859533-35.282422123859710-35.282422123859618-35.282422123859739-35.282422123859696-35.282422123859689-35.282422123859703Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-14 -35.2824221258401 -35.282422125840114 4.63191e-15 0 -35.282422125840128-35.282422125840043-35.282422125840114-35.282422125840135-35.282422125839958-35.282422125840107-35.282422125839950-35.282422125840100-35.282422125840142-35.282422125840149-35.282422125840107-35.282422125840156-35.282422125840149-35.282422125840043-35.282422125839965-35.282422125840014-35.282422125840000-35.282422125840043-35.282422125840156-35.282422125840114-35.282422125840071-35.282422125840185-35.282422125840114-35.282422125840114Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 -35.282422125930793 -35.282422125930729 4.63191e-15 0 -35.282422125930715-35.282422125930857-35.282422125930715-35.282422125930715-35.282422125930879-35.282422125930708-35.282422125930871-35.282422125930722-35.282422125930786-35.282422125930786-35.282422125930701-35.282422125930729-35.282422125930729-35.282422125930793-35.282422125930893-35.282422125930893-35.282422125930808-35.282422125930808-35.282422125930729-35.282422125930701-35.282422125930843-35.282422125930772-35.282422125930680-35.282422125930715Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 -35.282422125160856 -35.282422125160906 2.01387e-15 0 -35.282422125160856-35.282422125160856-35.282422125160885-35.282422125160899-35.282422125160934-35.282422125160906-35.282422125160920-35.282422125160892-35.282422125160892-35.282422125160885-35.282422125160913-35.282422125160906-35.282422125160927-35.282422125160934-35.282422125160977-35.282422125160906-35.282422125160927-35.282422125160920-35.282422125160906-35.282422125160871-35.282422125160963-35.282422125160920-35.282422125160906-35.282422125160906Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 -136.663104867266583 -136.66310486726624 9.2673e-09 0 -136.663104867266583-136.663104867265645-136.663104867266441-136.663104867265730-136.663104867266753-136.663104867266185-136.663104867266725-136.663104867265844-136.663104867266526-136.663104867266185-136.663104867266128-136.663104867265872-136.663104867266355-136.663104867266696-136.663104867266384-136.663104867266327-136.663104867266497-136.663104867266924-136.663104867265872-136.663104867266242-136.663104867265673-136.663103600768380-136.663104867266156-136.663104867266924Fist/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 -0.000549916245559-0.000549916245559 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-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+01-0.264972264736E+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+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+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 -0.710872118265618-0.710872118265616-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265618-0.710872118265618-0.710872118265616-0.710872118265617-0.710872118265618-0.710872118265618Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 -0.25277947127245998 -0.25277947127245698 1.18586e-14 0 -0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272459-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 -0.092377428773621 -0.092377428773620998 0 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 -0.092377428770884 -0.092377428770883993 0 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 1.310083443876858 1.310083443876858 6.77956e-16 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768591.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 -0.280532103030175 -0.28053210303017501 0 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 -0.204261021617205 -0.204261021617205 0 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/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+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 -160.30385418395463 -160.30385418395468 3.03181e-14 0 -160.303854183954712-160.303854183949824-160.303854183954712-160.303854183954741-160.303854183949881-160.303854183954797-160.303854183949881-160.303854183954797-160.303854183953547-160.303854183953575-160.303854183954712-160.303854183954684-160.303854183954684-160.303854183949824-160.303854183950364-160.303854183950364-160.303854183949824-160.303854183950449-160.303854183954684-160.303854183954940-160.303854183950108-160.303854183954883-160.303854183954741-160.303854183954769Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 -160.30385418386331 -160.30385418386325 1.25882e-14 0 -160.303854183864019-160.303854183861290-160.303854183864019-160.303854183864075-160.303854183861318-160.303854183864047-160.303854183861318-160.303854183864047-160.303854183862029-160.303854183862029-160.303854183864019-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861233-160.303854183861233-160.303854183861290-160.303854183861233-160.303854183864075-160.303854183864075-160.303854183861375-160.303854183863251-160.303854183864019-160.303854183864019Fist/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+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.110910625668E+02 11.0910625668 0 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 1232949.871903293998912 1232949.871903294 0 0 1232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.8719032939989121232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 20978908949.261906 20978908949.261906 1.81835e-16 0 20978908949.26190220978908949.26190620978908949.26190920978908949.261920978908949.26190220978908949.26190920978908949.26190620978908949.26190620978908949.26190920978908949.26190920978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.261906 20978908949.261920978908949.2619LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 21229174127.238159 21229174127.238159 1.9766e-15 0 21229174127.23815521229174127.23815921229174127.23815521229174127.238221229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.238159 21229174127.238221229174127.2382LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 21561533688.640675 21561533688.640671 1.41537e-15 0 21561533688.64067121561533688.64067521561533688.64067121561533688.640721561533688.64067521561533688.64067121561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067121561533688.64067521561533688.64067121561533688.64067121561533688.640671 21561533688.640721561533688.6407LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 21304439095.77774 21304439095.77774 1.96962e-15 0 21304439095.77774021304439095.77774021304439095.77774021304439095.777721304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740 21304439095.777721304439095.7777LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 21455488291.450737 21455488291.450737 1.77796e-15 0 21455488291.45073721455488291.45073721455488291.45073721455488291.450721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737 21455488291.450721455488291.4507LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 1910924.8949438382 1910924.8949438382 6.57946e-15 0 1910924.89494383821910924.89494382591910924.89494383821910924.894943841910924.89494382571910924.89494383821910924.89494382571910924.89494383821910924.89494383341910924.89494383361910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382571910924.89494383821910924.89494383821910924.8949438259 1910924.894943841910924.89494384LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 272584373.29241335 272584373.29241335 1.31199e-15 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241341272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 272584373.29241335 272584373.29241335 1.31199e-15 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241341272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413LIBTEST/dbcsr_types_02.inp
LIBTEST/dbcsr_types_03.inp 58 1.0e-14 272584373.29241335 272584373.29241335 1.31199e-15 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241341272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 272584373.29241335 272584373.29241335 1.31199e-15 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241341272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 272584373.29241335 272584373.29241335 1.31199e-15 0 272584373.29241335272584373.29241335272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241341272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.292413272584373.292413LIBTEST/dbcsr_types_05.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.49803069 0.49803069 0 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
MC/regtest/GEMC_NpT_box1.inp 6 1.0e-14 0.49826574 0.49826574000000001 0 0 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574MC/regtest/GEMC_NpT_box1.inp
MC/regtest/GEMC_swap_box1.inp 6 1.0e-14 0.55872200 0.55872200000000005 0 0 0.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.55872200MC/regtest/GEMC_swap_box1.inp
MC/regtest/MC_QS.inp 6 1.0e-14 -51.34794469 -51.347944689999999 0 0 -51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469MC/regtest/MC_QS.inp
MC/regtest/MC_QS_cluster.inp 1 1.0e-10 -123.507143733373496 -123.50714373337357 3.11815e-14 0 -123.50714373337351-123.50714373337354-123.50714373337352-123.50714373337350-123.50714373337360-123.50714373337354-123.50714373337355-123.50714373337340-123.50714373337451-123.50714373337456-123.50714373337352-123.50714373337516-123.50714373337510-123.50714373337352-123.50714373337721-123.50714373337726-123.50714373337357-123.50714373337722-123.50714373337516-123.50714373337522-123.50714373337742-123.50714373337350-123.50714373337345-123.50714373337348MC/regtest/MC_QS_cluster.inp
MC/regtest/MC_QS_restart.inp 6 1.0e-14 -51.34909000 -51.349089999999997 0 0 -51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000MC/regtest/MC_QS_restart.inp
MC/regtest/canonical.inp 6 1.0e-14 0.55333815 0.55333814999999997 0 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.38566238 0.38566238000000003 0 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
MC/regtest/hmc.inp 6 1.0e-14 -2.49775342 -2.49775342 0 0 -2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342MC/regtest/hmc.inp
MC/regtest/virial.inp 12 1.0e-14 -.723498E+03 -723.49800000000005 0 0 -.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 -0.25722568775297999 -0.25722568775275001 1.62503e-11 0 -0.25722568775298-0.25722568775298-0.25722568775298-0.25722568775228-0.25722568775114-0.25722568775149-0.25722568775693-0.25722568775270-0.25722568775108-0.25722568775383-0.25722568775275-0.25722568775497-0.25722568775331-0.25722568775275-0.25722568775497-0.25722568775331-0.25722568775091-0.25722568775269-0.25722568775497-0.25722568775188-0.25722568775195-0.25722568775235-0.25722568775419-0.25722568775165NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 -0.18925537289823 -0.18925537289843999 1.84934e-12 0 -0.18925537289823-0.18925537289823-0.18925537289822-0.18925537289846-0.18925537289822-0.18925537289822-0.18925537289822-0.18925537289822-0.18925537289847-0.18925537289846-0.18925537289844-0.18925537289844-0.18925537289845-0.18925537289844-0.18925537289844-0.18925537289845-0.18925537289845-0.18925537289844-0.18925537289844-0.18925537289846-0.18925537289844-0.18925537289845-0.18925537289843-0.18925537289879NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 49.324084228911509 49.324084228912241 0.00103176 0 49.2731937038362249.2731937038362249.2731937038362249.2731937038325749.3240842289127749.3240842289127749.3240842289127749.3240842289127749.3240842289140549.3240842289140549.2731937038328349.3240842289122449.3240842289121149.2731937038328349.3240842289122449.3240842289121149.2731937038329949.3240842289150649.3240842289122449.3240842289119149.3240842289136049.3240842289118849.3240842289128949.32408422891280NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 0.38518828458623 0.38518828458623999 3.42689e-12 0 0.385188284586230.385188284586230.385188284586230.385188284586570.385188284586230.385188284586230.385188284586240.385188284586240.385188284585590.385188284585590.385188284586590.385188284586580.385188284585590.385188284586590.385188284586580.385188284585600.385188284586570.385188284585190.385188284586580.385188284587560.385188284586580.385188284586580.385188284587560.38518828458706NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 -1.9198933736066299 -1.9198933736066399 1.21888e-12 0 -1.91989337360663-1.91989337360664-1.91989337360665-1.91989337360676-1.91989337360673-1.91989337360674-1.91989337360672-1.91989337360672-1.91989337360897-1.91989337360898-1.91989337360563-1.91989337360663-1.91989337360754-1.91989337360563-1.91989337360663-1.91989337360754-1.91989337360560-1.91989337360556-1.91989337360663-1.91989337360898-1.91989337360562-1.91989337360669-1.91989337360664-1.91989337360662NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 -2.6272600252110601 -2.6272600252110401 2.50065e-12 0 -2.62726002521106-2.62726002521106-2.62726002521105-2.62726002521097-2.62726002521094-2.62726002521101-2.62726002521096-2.62726002521097-2.62726002520448-2.62726002520447-2.62726002521111-2.62726002521099-2.62726002521105-2.62726002521111-2.62726002521099-2.62726002521102-2.62726002521112-2.62726002521113-2.62726002521099-2.62726002520455-2.62726002521106-2.62726002521104-2.62726002521107-2.62726002521107NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 -1.27851383602517 -1.27851383602517 3.66598e-11 0 -1.27851383602517-1.27851383602517-1.27851383602517-1.27851383604438-1.27851383602517-1.27851383602517-1.27851383602517-1.27851383602517-1.27851383601721-1.27851383601721-1.27851383604438-1.27851383604437-1.27851383601741-1.27851383604438-1.27851383604437-1.27851383601741-1.27851383604438-1.27851383600525-1.27851383604437-1.27851383607204-1.27851383604487-1.27851383604368-1.27851383607204-1.27851383607154NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 -1.0649077579087201 -1.0649077579087101 3.12365e-09 0 -1.06490775819533-1.06490775819526-1.06490775819528-1.06490775790871-1.06490775790851-1.06490775790851-1.06490775790849-1.06490775790846-1.06490776094895-1.06490776094891-1.06490776094901-1.06490775790856-1.06490775790865-1.06490776094901-1.06490775790856-1.06490775790859-1.06490776094914-1.06490775790856-1.06490775790856-1.06490775790889-1.06490775458231-1.06490775790871-1.06490775819508-1.06490775762242NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 -0.92697352461672 -0.92697352460278004 8.82765e-11 0 -0.92697352461673-0.92697352461672-0.92697352461673-0.92697352460279-0.92697352460279-0.92697352460279-0.92697352460280-0.92697352460279-0.92697352452095-0.92697352452097-0.92697352452097-0.92697352460278-0.92697352460276-0.92697352452097-0.92697352460278-0.92697352460277-0.92697352452098-0.92697352460280-0.92697352460278-0.92697352460275-0.92697352467054-0.92697352460277-0.92697352461675-0.92697352458879NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 1.7582064129930699 1.7582064129931501 4.72074e-13 0 1.758206412992701.758206412992701.758206412992701.758206412993561.758206412992941.758206412992941.758206412992941.758206412992941.758206412993151.758206412993151.758206412993981.758206412992631.758206412993561.758206412993981.758206412992631.758206412993561.758206412993971.758206412993431.758206412992631.758206412993421.758206412993831.758206412993541.758206412993571.75820641299294NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 0.38518828458623 0.38518828458623999 3.42689e-12 0 0.385188284586230.385188284586230.385188284586230.385188284586570.385188284586240.385188284586240.385188284586240.385188284586240.385188284585600.385188284585600.385188284586580.385188284586590.385188284585600.385188284586580.385188284586590.385188284585600.385188284586590.385188284585200.385188284586590.385188284587550.385188284586580.385188284586580.385188284587560.38518828458707NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 -0.25218198664331998 -0.25218198664331998 4.67916e-12 0 -0.25218198664332-0.25218198664332-0.25218198664332-0.25218198664306-0.25218198664333-0.25218198664333-0.25218198664333-0.25218198664333-0.25218198664399-0.25218198664399-0.25218198664306-0.25218198664306-0.25218198664399-0.25218198664306-0.25218198664306-0.25218198664399-0.25218198664306-0.25218198664437-0.25218198664306-0.25218198664214-0.25218198664306-0.25218198664306-0.25218198664214-0.25218198664269NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 -1.79824935465504 -1.79824935475755 5.96185e-08 0 -1.79824935497605-1.79824935453698-1.79824935453175-1.79824935422416-1.79824935475755-1.79824935428275-1.79824935350095-1.79824935420268-1.79824935528236-1.79824935498623-1.79824935564931-1.79824935468354-1.79824935477241-1.79824935496999-1.79824935397350-1.79824935458268-1.79824935431471-1.79824935463675-1.79824935468354-1.79824935510694-1.79824935643636-1.79824946196655-1.79824935527061-1.79824935512228NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 -1.7874528752835901 -1.78745287527097 3.61335e-10 0 -1.78745287538671-1.78745287515215-1.78745287527097-1.78745287520788-1.78745287520218-1.78745287521339-1.78745287487106-1.78745287518605-1.78745287548498-1.78745287540603-1.78745287555858-1.78745287529942-1.78745287533935-1.78745287525964-1.78745287498507-1.78745287515219-1.78745287509763-1.78745287515122-1.78745287529942-1.78745287541577-1.78745287562487-1.78745287462510-1.78745287547252-1.78745287542634NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 -25.757218922609201 -25.757218922609191 1.13103e-14 0 -25.75721892260921-25.75721892260892-25.75721892260903-25.75721892260919-25.75721892260920-25.75721892260920-25.75721892260903-25.75721892260904-25.75721892260890-25.75721892260907-25.75721892260920-25.75721892260920-25.75721892260900-25.75721892260920-25.75721892260920-25.75721892260908-25.75721892260919-25.75721892260898-25.75721892260920-25.75721892260920-25.75721892260921-25.75721892260921-25.75721892260903-25.75721892260906NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 -462.84445967163998 -462.84489004336422 2.03326e-06 0 -462.84445967163998-462.84470218957608-462.84460977195937-462.84428753867064-462.84525185435336-462.84525185435336-462.84513206139320-462.84508716277111-462.84502934096366-462.84518939571944-462.84526927897178-462.84454080000626-462.84481557600196-462.84526927897178-462.84454080000626-462.84469149280716-462.84502760016409-462.84495819392913-462.84454080000626-462.84497642088888-462.84471259824994-462.84583112960883-462.84489004336422-462.84427859676038NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 -462.84379294835571 -462.84379294959933 4.48318e-12 0 -462.84379294835571-462.84379294896917-462.84379294873759-462.84379294790642-462.84379295030016-462.84379295030016-462.84379295002094-462.84379294991237-462.84379294977168-462.84379295015168-462.84379295034250-462.84379294856296-462.84379294925003-462.84379295034250-462.84379294856296-462.84379294894205-462.84379294976753-462.84379294959933-462.84379294856296-462.84379294964441-462.84379294899514-462.84379295167435-462.84379294943346-462.84379294788260NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
Pimd/centroid_velocity_init.inp 9 1.0e-14 0.32999751991202331 0.32999751991202309 6.72867e-16 0 0.329997519912023310.329997519912023310.329997519912023310.3299975199120230.329997519912023090.329997519912023090.329997519912023090.329997519912023090.329997519912023200.329997519912023090.329997519912023250.329997519912023090.329997519912023090.329997519912023250.329997519912023090.329997519912023090.329997519912023250.329997519912023140.329997519912023090.329997519912023140.329997519912023200.329997519912023140.3299975199120230.329997519912023Pimd/centroid_velocity_init.inp
Pimd/h2o_pint_exact_harm.inp 9 3.0e-14 2.8526159182178153E-003 0.0028526159182178218 1.24664e-14 0 2.8526159182178136E-0032.8526159182178136E-0032.8526159182178136E-0032.852615918217807E-0032.8526159182177915E-0032.8526159182177915E-0032.8526159182177915E-0032.8526159182177915E-0032.8526159182178275E-0032.8526159182178296E-0032.8526159182178158E-0032.8526159182178344E-0032.8526159182178344E-0032.8526159182178158E-0032.8526159182178344E-0032.8526159182178344E-0032.8526159182178158E-0032.8526159182178362E-0032.8526159182178344E-0032.8526159182178231E-0032.8526159182178231E-0032.8526159182178574E-32.852615918217823E-0032.852615918217822E-003Pimd/h2o_pint_exact_harm.inp
Pimd/h2o_pint_fist_nose.inp 9 2.0e-14 1.0721132870718006E-002 0.010721132870718063 5.01593e-15 0 1.0721132870718009E-0021.0721132870718009E-0021.0721132870718009E-0021.072113287071803E-0021.0721132870718020E-0021.0721132870718020E-0021.0721132870718020E-0021.0721132870718020E-0021.0721132870718107E-0021.0721132870718108E-0021.0721132870718063E-0021.0721132870718110E-0021.0721132870718110E-0021.0721132870718063E-0021.0721132870718110E-0021.0721132870718110E-0021.0721132870718056E-0021.0721132870718110E-0021.0721132870718110E-0021.0721132870718063E-0021.0721132870718063E-0021.0721132870718025E-21.072113287071807E-0021.072113287071801E-002Pimd/h2o_pint_fist_nose.inp
Pimd/h2o_pint_fist_nose_restart.inp 9 2.0e-14 1.0723685835629522E-002 0.010723685835629482 5.82356e-15 0 1.0723685835629493E-0021.0723685835629493E-0021.0723685835629493E-0021.072368583562942E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629491E-0021.0723685835629482E-0021.0723685835629484E-0021.0723685835629521E-0021.0723685835629479E-0021.0723685835629479E-0021.0723685835629521E-0021.0723685835629479E-0021.0723685835629479E-0021.0723685835629451E-0021.0723685835629479E-0021.0723685835629479E-0021.0723685835629477E-0021.0723685835629479E-0021.07236858356294564E-21.072368583562953E-0021.072368583562942E-002Pimd/h2o_pint_fist_nose_restart.inp
Pimd/h2o_pint_qs_nose.inp 9 1.0e-14 -17.129537082523932 -17.129537082523932 3.11104e-15 0 -17.129537082523925-17.129537082523925-17.129537082523932-17.1295370825239-17.129537082523932-17.129537082523928-17.129537082523939-17.129537082523939-17.129537082523878-17.129537082523889-17.129537082523921-17.129537082523939-17.129537082523953-17.129537082523925-17.129537082523932-17.129537082523960-17.129537082523925-17.129537082523935-17.129537082523939-17.129537082523960-17.129537082523953-17.129537082523921-17.1295370825239-17.1295370825239Pimd/h2o_pint_qs_nose.inp
Pimd/h2o_pint_qs_nose_restart.inp 9 2.0e-09 -17.1295368929579 -17.129536881299618 2.58236e-09 3 -17.129536881299597-17.129536882869246-17.129536881299590-17.1295368812996-17.129536882869253-17.129536881299611-17.129536882869257-17.129536881299618-17.129536925534268-17.129536925534271-17.129536881299593-17.129536881299465-17.129536881299448-17.129536882869239-17.129536882869409-17.129536882869381-17.129536882869235-17.129536882869420-17.129536881299465-17.129536881299497-17.129536882869335-17.1295369255342-17.1295368812996-17.1295368812996Pimd/h2o_pint_qs_nose_restart.inp
Pimd/h2o_pint_qs_nve.inp 9 1.0e-14 -17.137404051108664 -17.13740405110866 2.48769e-15 0 -17.137404051108660-17.137404051108660-17.137404051108657-17.1374040511087-17.137404051108664-17.137404051108660-17.137404051108664-17.137404051108657-17.137404051108668-17.137404051108660-17.137404051108660-17.137404051108657-17.137404051108703-17.137404051108660-17.137404051108678-17.137404051108682-17.137404051108660-17.137404051108671-17.137404051108657-17.137404051108678-17.137404051108682-17.137404051108653-17.1374040511087-17.1374040511087Pimd/h2o_pint_qs_nve.inp
Pimd/h2o_pint_rpmd.inp 9 2.0e-14 1.1503487725277912E-002 0.011503487725277851 7.69079e-15 0 1.1503487725277851E-0021.1503487725277851E-0021.1503487725277851E-0021.150348772527794E-0021.1503487725277855E-0021.1503487725277855E-0021.1503487725277857E-0021.1503487725277857E-0021.1503487725277789E-0021.1503487725277794E-0021.1503487725277883E-0021.1503487725277796E-0021.1503487725277794E-0021.1503487725277883E-0021.1503487725277796E-0021.1503487725277794E-0021.1503487725277883E-0021.1503487725277798E-0021.1503487725277796E-0021.1503487725277910E-0021.1503487725277910E-0021.15034877252778306E-21.150348772527786E-0021.150348772527783E-002Pimd/h2o_pint_rpmd.inp
Pimd/he32_density.inp 40 2.0e-14 -6.8432379611995943E-005 -6.8432379611995943e-05 1.58434e-15 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.843237961199596E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995916E-005-6.8432379611995916E-005-6.8432379611996051E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611996051E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611996051E-005-6.8432379611995916E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005Pimd/he32_density.inp
Pimd/he32_only.inp 40 2.0e-14 -6.8432379611995943E-005 -6.8432379611995943e-05 1.58434e-15 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.843237961199596E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995916E-005-6.8432379611995916E-005-6.8432379611996051E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611996051E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611996051E-005-6.8432379611995916E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.8432379611995943E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005Pimd/he32_only.inp
Pimd/he32_only_restart.inp 40 2.0e-14 -6.9355037438372283E-005 -6.935503743837231e-05 1.46556e-14 0 -6.9355037438371294E-005-6.9355037438371294E-005-6.9355037438371294E-005-6.935503743837296E-005-6.9355037438372310E-005-6.9355037438372310E-005-6.9355037438372310E-005-6.9355037438372310E-005-6.9355037438372283E-005-6.9355037438372283E-005-6.9355037438371308E-005-6.9355037438372310E-005-6.9355037438372310E-005-6.9355037438371308E-005-6.9355037438372310E-005-6.9355037438372310E-005-6.9355037438371308E-005-6.9355037438372283E-005-6.9355037438372310E-005-6.9355037438372297E-005-6.9355037438372283E-005-6.93550374383713076E-5-6.935503743837296E-005-6.935503743837295E-005Pimd/he32_only_restart.inp
Pimd/he32_only_worm.inp 40 1.0e-11 -7.4218580526706079E-005 -7.4218580526706106e-05 1.09562e-15 0 -7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.421858052670604E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706052E-005-7.4218580526706052E-005-7.4218580526706133E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706052E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706079E-005-7.42185805267061064E-5-7.421858052670605E-005-7.421858052670603E-005Pimd/he32_only_worm.inp
Pimd/he32_only_worm_restart.inp 40 1.0e-11 -7.4132839644739615E-005 -7.4132839644739602e-05 1.2797e-15 0 -7.4132839644739642E-005-7.4132839644739642E-005-7.4132839644739642E-005-7.413283964473951E-005-7.4132839644739602E-005-7.4132839644739602E-005-7.4132839644739602E-005-7.4132839644739602E-005-7.4132839644739561E-005-7.4132839644739561E-005-7.4132839644739642E-005-7.4132839644739602E-005-7.4132839644739602E-005-7.4132839644739642E-005-7.4132839644739602E-005-7.4132839644739602E-005-7.4132839644739642E-005-7.4132839644739561E-005-7.4132839644739602E-005-7.4132839644739615E-005-7.4132839644739561E-005-7.41328396447396153E-5-7.413283964473955E-005-7.413283964473951E-005Pimd/he32_only_worm_restart.inp
Pimd/w512_pint_gle.inp 9 3.0e-13 -3.5646497002020765 -3.5646497002020801 8.80791e-14 0 -3.5646497002020765-3.5646497002022328-3.5646497002023039-3.56464970020208-3.5646497002020707-3.5646497002020707-3.5646497002021063-3.5646497002021276-3.5646497002017989-3.5646497002018345-3.5646497002020978-3.5646497002020796-3.5646497002021151-3.5646497002020978-3.5646497002020796-3.5646497002021578-3.5646497002020978-3.5646497002022617-3.5646497002020796-3.5646497002020698-3.5646497002020698-3.5646497002017661-3.56464970020220-3.56464970020224Pimd/w512_pint_gle.inp
Pimd/w512_pint_nose.inp 9 8.0e-14 9.5780711530210407 9.5780711530210212 3.22702e-14 0 9.57807115302102129.57807115302087919.57807115302091469.578071153021019.57807115302104619.57807115302104619.57807115302071219.57807115302101769.57807115302079749.57807115302087209.57807115302102129.57807115302103909.57807115302094669.57807115302102129.57807115302103909.57807115302099639.57807115302102129.57807115302088269.57807115302103909.57807115302102129.57807115302102129.57807115302075129.578071153021109.57807115302099Pimd/w512_pint_nose.inp
Pimd/w512_pint_piglet.inp 9 1.0e-11 74.121568533050350 74.121568533146657 1.30621e-12 0 74.12156853314603274.12156853314502374.12156853314522274.121568533146774.12156853314665774.12156853314665774.12156853314628874.12156853314574874.12156853314812174.12156853314762474.12156853304983974.12156853314802274.12156853314716974.12156853304983974.12156853314802274.12156853314758174.12156853304986774.12156853305160174.12156853314802274.12156853314633174.12156853314654474.12156853314792274.121568533148374.1215685331467Pimd/w512_pint_piglet.inp
Pimd/w512_pint_pile.inp 9 3.0e-12 0.86626194213382846 0.86626194213379648 1.21806e-12 0 0.866261942133828010.866261942133331080.866261942133387470.8662619421339250.866261942133853320.866261942133853320.866261942133697000.866261942133441210.866261942134752160.866261942134851640.866261942133879530.866261942133796480.866261942133395020.866261942133879530.866261942133796480.866261942133252920.866261942133865310.866261942133046860.866261942133796480.866261942133828460.866261942133828460.866261942133804920.8662619421330770.866261942133155Pimd/w512_pint_pile.inp
Pimd/w512_pint_qtb_fp0.inp 9 3.0e-12 0.74500234403960519 0.74500234403956522 7.66573e-13 0 0.745002344039539470.745002344040008420.745002344040136320.7450023440395490.745002344039555450.745002344039555450.745002344040038620.745002344039285450.745002344039662030.745002344039860990.745002344039565220.745002344039555450.745002344039896510.745002344039565220.745002344039555450.745002344039910720.745002344039557230.745002344039868090.745002344039555450.745002344039605190.745002344039637170.745002344039527030.7450023440393860.745002344039103Pimd/w512_pint_qtb_fp0.inp
Pimd/w512_pint_qtb_fp1-1.restart 9 4.0e-10 1.2482810107580609 1.2482810107207314 6.04736e-11 0 1.24828101072052181.24828101072105471.24828101072073141.248281010720461.24828101079556571.24828101079556571.24828101079617681.24828101079621941.24828101079553021.24828101079575761.24828101072059641.24828101072058931.24828101072115771.24828101072063901.24828101072063191.24828101072053241.24828101072065321.24828101079594231.24828101072058931.24828101072058221.24828101079549471.24828101072061061.248281010720021.24828101079532Pimd/w512_pint_qtb_fp1-1.restart
Pimd/w512_pint_qtb_fp1.inp 9 3.0e-11 0.69230596409781 0.69230596409897771 4.47485e-12 0 0.692305964098992810.692305964099220180.692305964099305450.6923059640990040.692305964096636470.692305964096636470.692305964097403860.692305964097517550.692305964096021850.692305964095879740.692305964099004360.692305964098977710.692305964099119820.692305964099004360.692305964098977710.692305964099247720.692305964099021230.692305964097393200.692305964098977710.692305964098970610.692305964096632920.692305964098982150.6923059640988790.692305964096237Pimd/w512_pint_qtb_fp1.inp
Pimd/water-in-helium-lastforce.inp 9 7.0e-14 1.0708166830830485E-003 0.0010708166830830693 3.70575e-14 0 1.0708166830830596E-0031.0708166830830596E-0031.0708166830830596E-0031.070816683083109E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830969E-0031.0708166830830693E-0031.0708166830830693E-0031.0708166830830854E-0031.0708166830830693E-0031.0708166830830693E-0031.0708166830830854E-0031.0708166830830693E-0031.0708166830830693E-0031.0708166830830854E-0031.0708166830830693E-0031.0708166830830693E-0031.0708166830830485E-0031.0708166830830485E-0031.07081668308305761E-31.070816683083054E-0031.070816683083077E-003Pimd/water-in-helium-lastforce.inp
Pimd/water-in-helium-restart.inp 9 1.0e-13 1.0716120146125518E-003 0.0010716120146125518 4.31005e-14 0 1.0716120146125410E-0031.0716120146125410E-0031.0716120146125410E-0031.071612014612591E-0031.0716120146125468E-0031.0716120146125468E-0031.0716120146125468E-0031.0716120146125468E-0031.0716120146125657E-0031.0716120146125657E-0031.0716120146125484E-0031.0716120146125657E-0031.0716120146125657E-0031.0716120146125484E-0031.0716120146125657E-0031.0716120146125657E-0031.0716120146125484E-0031.0716120146125657E-0031.0716120146125657E-0031.0716120146125518E-0031.0716120146125518E-0031.0716120146125759E-31.071612014612534E-0031.071612014612598E-003Pimd/water-in-helium-restart.inp
Pimd/water-in-helium-worm.inp 9 1.0e-11 -4.2331644539131863E-004 -0.00042331644539131798 3.79059e-13 0 -4.2331644539119341E-004-4.2331644539119341E-004-4.2331644539119341E-004-4.233164453911792E-004-4.2331644539137393E-004-4.2331644539137393E-004-4.2331644539137393E-004-4.2331644539137393E-004-4.2331644539131993E-004-4.2331644539131993E-004-4.2331644539136525E-004-4.2331644539131798E-004-4.2331644539131798E-004-4.2331644539136525E-004-4.2331644539131798E-004-4.2331644539131798E-004-4.2331644539136525E-004-4.2331644539131798E-004-4.2331644539131798E-004-4.2331644539131863E-004-4.2331644539131863E-004-4.23316445391378208E-4-4.233164453912958E-004-4.233164453911575E-004Pimd/water-in-helium-worm.inp
Pimd/water-in-helium.inp 9 7.0e-14 1.0717546824070511E-003 0.0010717546824070649 1.29487e-14 0 1.0717546824070623E-0031.0717546824070623E-0031.0717546824070623E-0031.071754682407054E-0031.0717546824070511E-0031.0717546824070511E-0031.0717546824070511E-0031.0717546824070511E-0031.0717546824070721E-0031.0717546824070721E-0031.0717546824070656E-0031.0717546824070721E-0031.0717546824070721E-0031.0717546824070656E-0031.0717546824070721E-0031.0717546824070721E-0031.0717546824070656E-0031.0717546824070721E-0031.0717546824070721E-0031.0717546824070511E-0031.0717546824070511E-0031.07175468240705237E-31.071754682407065E-0031.071754682407073E-003Pimd/water-in-helium.inp
Pimd/water-micro-helium-therminit.inp 9 1.0e-13 1.0713749938279485E-003 0.0010713749938279483 4.4122e-14 0 1.0713749938279483E-0031.0713749938279483E-0031.0713749938279483E-0031.071374993827966E-0031.0713749938279311E-0031.0713749938279311E-0031.0713749938279311E-0031.0713749938279311E-0031.0713749938279513E-0031.0713749938279513E-0031.0713749938279218E-0031.0713749938279513E-0031.0713749938279513E-0031.0713749938279218E-0031.0713749938279513E-0031.0713749938279513E-0031.0713749938279218E-0031.0713749938279513E-0031.0713749938279513E-0031.0713749938279483E-0031.0713749938279483E-0031.07137499382790099E-31.071374993827932E-0031.071374993827935E-003Pimd/water-micro-helium-therminit.inp
Pimd/water-micro-helium.inp 9 1.0e-13 1.0713489620190466E-003 0.0010713489620190629 3.74439e-14 0 1.0713489620190581E-0031.0713489620190581E-0031.0713489620190581E-0031.071348962019075E-0031.0713489620190614E-0031.0713489620190614E-0031.0713489620190614E-0031.0713489620190614E-0031.0713489620190642E-0031.0713489620190642E-0031.0713489620190562E-0031.0713489620190642E-0031.0713489620190642E-0031.0713489620190562E-0031.0713489620190642E-0031.0713489620190642E-0031.0713489620190562E-0031.0713489620190642E-0031.0713489620190642E-0031.0713489620190466E-0031.0713489620190466E-0031.071348962019072E-31.071348962019063E-0031.071348962019103E-003Pimd/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 -4.07357205844602 -4.07357205844602 0 0 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
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QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 -4.0735502369332997 -4.0735502369332997 2.39839e-15 0 -4.07355023693329-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 -4.10169797261567 -4.1016979726156704 2.59847e-15 0 -4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 -4.07060757309577 -4.0706075730957698 2.40012e-15 0 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309578-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 4.0e-12 -5.2387720527083701 -5.2387720527171702 1.8e-12 0 -5.23877205270837-5.23877205270871-5.23877205270834-5.23877205270835-5.23877205271742-5.23877205271778-5.23877205271766-5.23877205271805-5.23877205271994-5.23877205271997-5.23877205270868-5.23877205271717-5.23877205271744-5.23877205270835-5.23877205271737-5.23877205271735-5.23877205270774-5.23877205271727-5.23877205271717-5.23877205270838-5.23877205270814-5.23877205271707-5.23877205271715-5.23877205271984QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 1.0e-14 -16.70851092183909 -16.708510921839089 4.03995e-15 0 -16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183911-16.70851092183911-16.70851092183909-16.70851092183904-16.70851092183904-16.70851092183909-16.70851092183902-16.70851092183902-16.70851092183910-16.70851092183902-16.70851092183904-16.70851092183904-16.70851092183903-16.70851092183909-16.70851092183909-16.70851092183909QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 1.0e-14 -16.76034008277382 -16.760340082773808 2.33169e-15 0 -16.76034008277380-16.76034008277380-16.76034008277380-16.76034008277380-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277384-16.76034008277384-16.76034008277380-16.76034008277378-16.76034008277378-16.76034008277381-16.76034008277384-16.76034008277384-16.76034008277381-16.76034008277384-16.76034008277378-16.76034008277377-16.76034008277384-16.76034008277380-16.76034008277381-16.76034008277382QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 -16.5977721447 -16.597772144699999 0 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 1.0e-14 -16.85836829399452 -16.85836829399452 5.90069e-15 0 -16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399453-16.85836829399450-16.85836829399450-16.85836829399452-16.85836829399455-16.85836829399454-16.85836829399452-16.85836829399442-16.85836829399443-16.85836829399453-16.85836829399442-16.85836829399455-16.85836829399455-16.85836829399443-16.85836829399452-16.85836829399453-16.85836829399452QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 2.0e-13 -16.67363982385439 -16.67363982385438 9.11955e-14 0 -16.67363982385439-16.67363982385438-16.67363982385438-16.67363982385438-16.67363982385441-16.67363982385440-16.67363982385441-16.67363982385440-16.67363982385437-16.67363982385437-16.67363982385438-16.67363982385411-16.67363982385411-16.67363982385438-16.67363982385286-16.67363982385294-16.67363982385438-16.67363982385294-16.67363982385411-16.67363982385420-16.67363982385292-16.67363982385443-16.67363982385441-16.67363982385437QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 -17.1808434448 -17.180843444800001 0 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 1.0e-14 -17.1591059585 -17.1591059585 0 0 -17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 -17.1808130385 -17.180813038499998 0 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 -17.1808263887 -17.180826388700002 0 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 1.0e-14 -17.4328106395 -17.432810639500001 0 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 1.0e-14 -17.4328106395 -17.432810639500001 0 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp 1 3.0e-14 -16.86188849951898 -16.86188849951898 1.60128e-14 0 -16.86188849951898-16.86188849951897-16.86188849951897-16.86188849951897-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951896-16.86188849951896-16.86188849951898-16.86188849951908-16.86188849951908-16.86188849951897-16.86188849951925-16.86188849951925-16.86188849951898-16.86188849951925-16.86188849951908-16.86188849951907-16.86188849951923-16.86188849951899-16.86188849951898-16.86188849951897QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 1.0e-14 -16.833420207373582 -16.833420207373582 5.48733e-15 0 -16.83342020737359-16.83342020737358-16.83342020737357-16.83342020737358-16.83342020737359-16.83342020737359-16.83342020737358-16.83342020737359-16.83342020737353-16.83342020737353-16.83342020737358-16.83342020737354-16.83342020737354-16.83342020737357-16.83342020737350-16.83342020737349-16.83342020737359-16.83342020737349-16.83342020737354-16.83342020737354-16.83342020737350-16.83342020737358-16.83342020737358-16.83342020737358QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 -16.8201504947 -16.820150494699998 0 0 -16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
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QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp 7 1.0e-14 -69.418645194099994 -69.418645194099994 0 0 -69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp 1 1.0e-13 -14.2064009962996 -14.2064009962996 2.03814e-14 0 -14.20640099629935-14.20640099629945-14.20640099629935-14.20640099629961-14.20640099629961-14.20640099629960-14.20640099629931-14.20640099629960-14.20640099629960-14.20640099629960-14.20640099629965-14.20640099629961-14.20640099629962-14.20640099629962-14.20640099629947-14.20640099629948-14.20640099629962-14.20640099629952-14.20640099629961-14.20640099629957-14.20640099629946-14.20640099629960-14.20640099629962-14.20640099629962QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp 7 1.0e-14 -14.564420375899999 -14.564420375899999 0 0 -14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp 1 6.0e-14 -16.286464662188639 -16.286464662188639 1.91962e-14 0 -16.28646466218864-16.28646466218862-16.28646466218870-16.28646466218863-16.28646466218863-16.28646466218866-16.28646466218863-16.28646466218864-16.28646466218860-16.28646466218867-16.28646466218862-16.28646466218858-16.28646466218865-16.28646466218870-16.28646466218887-16.28646466218886-16.28646466218866-16.28646466218895-16.28646466218858-16.28646466218866-16.28646466218887-16.28646466218861-16.28646466218866-16.28646466218863QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp 1 3.0e-14 -14.206400996299481 -14.206400996299481 8.50266e-15 0 -14.20640099629949-14.20640099629947-14.20640099629951-14.20640099629951-14.20640099629948-14.20640099629949-14.20640099629949-14.20640099629948-14.20640099629948-14.20640099629947-14.20640099629950-14.20640099629944-14.20640099629945-14.20640099629950-14.20640099629938-14.20640099629936-14.20640099629948-14.20640099629937-14.20640099629944-14.20640099629948-14.20640099629938-14.20640099629948-14.20640099629949-14.20640099629948QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp 1 4.0e-14 -14.2064009962995 -14.206400996299489 8.37763e-15 0 -14.20640099629947-14.20640099629949-14.20640099629951-14.20640099629950-14.20640099629948-14.20640099629952-14.20640099629949-14.20640099629949-14.20640099629948-14.20640099629949-14.20640099629950-14.20640099629949-14.20640099629947-14.20640099629949-14.20640099629939-14.20640099629939-14.20640099629949-14.20640099629937-14.20640099629949-14.20640099629951-14.20640099629942-14.20640099629949-14.20640099629949-14.20640099629948QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 1.0e-13 -14.20640099629961 -14.2064009962996 1.96312e-14 0 -14.20640099629962-14.20640099629932-14.20640099629964-14.20640099629961-14.20640099629935-14.20640099629935-14.20640099629936-14.20640099629961-14.20640099629962-14.20640099629961-14.20640099629960-14.20640099629960-14.20640099629959-14.20640099629962-14.20640099629947-14.20640099629949-14.20640099629962-14.20640099629950-14.20640099629960-14.20640099629957-14.20640099629946-14.20640099629960-14.20640099629960-14.20640099629938QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp 1 1.0e-13 -14.93841856898772 -14.93841856898772 1.14155e-14 0 -14.93841856898787-14.93841856898774-14.93841856898772-14.93841856898773-14.93841856898771-14.93841856898771-14.93841856898786-14.93841856898772-14.93841856898772-14.93841856898773-14.93841856898774-14.93841856898769-14.93841856898769-14.93841856898772-14.93841856898785-14.93841856898789-14.93841856898788-14.93841856898784-14.93841856898769-14.93841856898770-14.93841856898785-14.93841856898772-14.93841856898770-14.93841856898774QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp 7 1.0e-14 -14.5593809075 -14.5593809075 0 0 -14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp
QMMM/QS/regtest-3/constr.inp 7 7.0e-12 -28.231415141199999 -28.231415141199999 3.54222e-12 0 -28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151413-28.2314151413-28.2314151412-28.2314151412-28.2314151412QMMM/QS/regtest-3/constr.inp
QMMM/QS/regtest-3/constr_hb_mm.inp 1 7.0e-14 -30.728315242426049 -30.728315242426039 2.24297e-14 0 -30.72831524242602-30.72831524242602-30.72831524242602-30.72831524242602-30.72831524242645-30.72831524242645-30.72831524242645-30.72831524242645-30.72831524242641-30.72831524242641-30.72831524242603-30.72831524242610-30.72831524242608-30.72831524242604-30.72831524242567-30.72831524242567-30.72831524242604-30.72831524242567-30.72831524242610-30.72831524242567-30.72831524242535-30.72831524242613-30.72831524242613-30.72831524242598QMMM/QS/regtest-3/constr_hb_mm.inp
QMMM/QS/regtest-3/constr_hb_qm.inp 1 8.0e-14 -30.55019251857215 -30.55019251857232 1.60482e-14 0 -30.55019251857213-30.55019251857214-30.55019251857212-30.55019251857212-30.55019251857262-30.55019251857260-30.55019251857262-30.55019251857263-30.55019251857264-30.55019251857262-30.55019251857214-30.55019251857233-30.55019251857232-30.55019251857214-30.55019251857281-30.55019251857281-30.55019251857215-30.55019251857280-30.55019251857233-30.55019251857188-30.55019251857213-30.55019251857221-30.55019251857219-30.55019251857210QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 7.0e-14 -487.25602647620707 -487.25602647620707 3.10316e-14 0 -487.25602647620701-487.25602647620701-487.25602647620701-487.25602647620690-487.25602647620707-487.25602647620701-487.25602647620707-487.25602647620707-487.25602647620747-487.25602647620747-487.25602647620707-487.25602647621065-487.25602647621099-487.25602647620718-487.25602647619195-487.25602647619218-487.25602647620707-487.25602647619201-487.25602647621065-487.25602647621099-487.25602647619263-487.25602647620701-487.25602647620718-487.25602647620713QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 2.0e-14 -487.3189844762976 -487.3189844762976 9.33162e-15 0 -487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629754-487.31898447629754-487.31898447629754-487.31898447629425-487.31898447629436-487.31898447629766-487.31898447629868-487.31898447629868-487.31898447629760-487.31898447630215-487.31898447630209-487.31898447629760-487.31898447630198-487.31898447629868-487.31898447629811-487.31898447630203-487.31898447629749-487.31898447629749-487.31898447629754QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 3.0e-14 -488.02714101493734 -488.02714101493734 1.84032e-14 0 -488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493723-488.02714101493734-488.02714101493723-488.02714101493740-488.02714101493615-488.02714101493615-488.02714101493734-488.02714101494632-488.02714101494621-488.02714101493734-488.02714101493098-488.02714101493109-488.02714101493734-488.02714101493115-488.02714101494632-488.02714101494627-488.02714101493126-488.02714101493746-488.02714101493734-488.02714101493740QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
QMMM/QS/regtest-3/water_3_dist.inp 2 1.0e-14 -0.171314409831E+02 -17.131440983099999 0 0 -0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 2.0e-10 -291.98859621184181 -291.98859621967256 7.15042e-11 0 -291.98859621197676-291.98859624009259-291.98859621187472-291.98859621208715-291.98859621783345-291.98859622076463-291.98859621785778-291.98859622071848-291.98859621976135-291.98859621981705-291.98859621205924-291.98859622080113-291.98859622083808-291.98859624055098-291.98859621808617-291.98859621812090-291.98859624030865-291.98859621870429-291.98859622080113-291.98859622090509-291.98859621231554-291.98859621949765-291.98859621203661-291.98859621967256QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 -14.78512402427952 -14.78512402428057 3.46258e-13 0 -14.78512402428029-14.78512402427922-14.78512402428029-14.78512402427915-14.78512402428171-14.78512402428019-14.78512402427952-14.78512402428341-14.78512402428560-14.78512402427858-14.78512402428066-14.78512402428057-14.78512402427827-14.78512402428096-14.78512402428356-14.78512402428280-14.78512402428051-14.78512402428215-14.78512402428057-14.78512402427962-14.78512402428098-14.78512402428189-14.78512402427732-14.78512402427545QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 -0.08375440731388 -0.083754407313879994 3.46255e-12 0 -0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731392-0.08375440731392-0.08375440731388-0.08375440731408-0.08375440731408-0.08375440731388-0.08375440731417-0.08375440731417-0.08375440731388-0.08375440731417-0.08375440731408-0.08375440731408-0.08375440731417-0.08375440731388-0.08375440731388-0.08375440731388QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 -0.033069372414310003 -0.033069372414489998 3.02394e-11 0 -0.03306937241478-0.03306937241349-0.03306937241478-0.03306937241472-0.03306937241442-0.03306937241431-0.03306937241438-0.03306937241443-0.03306937241426-0.03306937241449-0.03306937241453-0.03306937241457-0.03306937241457-0.03306937241367-0.03306937241472-0.03306937241472-0.03306937241398-0.03306937241473-0.03306937241457-0.03306937241442-0.03306937241482-0.03306937241445-0.03306937241459-0.03306937241429QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 -0.083754407314119997 -0.083754407314119997 3.70132e-12 0 -0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731416-0.08375440731416-0.08375440731412-0.08375440731431-0.08375440731431-0.08375440731412-0.08375440731443-0.08375440731443-0.08375440731412-0.08375440731443-0.08375440731431-0.08375440731431-0.08375440731443-0.08375440731412-0.08375440731412-0.08375440731412QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 3.0e-11 -0.033069366767330001 -0.033069366767390002 1.60269e-11 0 -0.03306936676769-0.03306936676700-0.03306936676769-0.03306936676751-0.03306936676726-0.03306936676724-0.03306936676727-0.03306936676734-0.03306936676737-0.03306936676732-0.03306936676743-0.03306936676739-0.03306936676739-0.03306936676686-0.03306936676772-0.03306936676772-0.03306936676686-0.03306936676778-0.03306936676739-0.03306936676746-0.03306936676787-0.03306936676769-0.03306936676755-0.03306936676735QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 8.0e-14 -16.691503876219247 -16.69150387621924 6.02353e-14 0 -16.691503876219247-16.691503876219240-16.691503876219240-16.691503876219244-16.691503876219251-16.691503876219254-16.691503876219254-16.691503876219254-16.691503876219329-16.691503876219336-16.691503876219247-16.691503876218636-16.691503876218633-16.691503876219240-16.691503876218256-16.691503876218242-16.691503876219240-16.691503876218256-16.691503876218636-16.691503876218626-16.691503876218235-16.691503876219230-16.691503876219251-16.691503876219247QMMM/QS/regtest-4/wat_nacl.inp