CP2K REGTEST SURVEY

Total number of test-cases3402100.0%
Tests which require flags61017.9%
Numeric tests, ie. type ≠ 0297687.5%
Numeric tests with fixed reference297887.5%
Numeric tests with tolerance ≤ 10-1497528.7%
Numeric tests with tolerance ≤ 10-13137040.3%
Numeric tests with tolerance ≤ 10-12199558.6%
Numeric tests with tolerance ≤ 10-11217664.0%
Numeric tests with tolerance ≤ 10-10231568.0%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 0
#skipped: 11		 Linux-x86-64-intel-regtest.psmp
#failed: 21
#skipped: 11		 Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 6		 CRAY_XC50-gfortran_gpu.psmp
#failed: 8
#skipped: 755		 CRAY_XC50-gfortran_mc.psmp
#failed: 8
#skipped: 48		 Current Toolchain (pdbg)
#failed: 0
#skipped: 0		 Current Toolchain (psmp)
#failed: 0
#skipped: 0		 Current Toolchain (sdbg)
#failed: 1
#skipped: 61		 Current Toolchain (ssmp)
#failed: 1
#skipped: 61		 Ubuntu, GCC 9 (ssmp)
#failed: 2
#skipped: 63		 Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63		 Ubuntu, GCC 7 (ssmp)
#failed: 1
#skipped: 63		 Ubuntu, GCC 6 (ssmp)
#failed: 1
#skipped: 120		 Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63		 CUDA Pascal (psmp)
#failed: 3
#skipped: 13		 OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0		 Fedora Toolchain (psmp)
#failed: 0
#skipped: 0		 Minimal arch-file (sdbg)
#failed: 2
#skipped: 555		 Farming
#failed: 0
#skipped: 16		 Coverage (pdbg)
#failed: 0
#skipped: 0		 CRAY-XC40-cce.popt
#failed: 2
#skipped: 588		 FFT-fpga-emulation, GCC 8
#failed: 9
#skipped: 63		 Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 0
#skipped: 11		 Linux-x86-64-intel-regtest.psmp
#failed: 21
#skipped: 11		 Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 6		 CRAY_XC50-gfortran_gpu.psmp
#failed: 8
#skipped: 755		 CRAY_XC50-gfortran_mc.psmp
#failed: 8
#skipped: 48		 Current Toolchain (pdbg)
#failed: 0
#skipped: 0		 Current Toolchain (psmp)
#failed: 0
#skipped: 0		 Current Toolchain (sdbg)
#failed: 1
#skipped: 61		 Current Toolchain (ssmp)
#failed: 1
#skipped: 61		 Ubuntu, GCC 9 (ssmp)
#failed: 2
#skipped: 63		 Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63		 Ubuntu, GCC 7 (ssmp)
#failed: 1
#skipped: 63		 Ubuntu, GCC 6 (ssmp)
#failed: 1
#skipped: 120		 Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63		 CUDA Pascal (psmp)
#failed: 3
#skipped: 13		 OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0		 Fedora Toolchain (psmp)
#failed: 0
#skipped: 0		 Minimal arch-file (sdbg)
#failed: 2
#skipped: 555		 Farming
#failed: 0
#skipped: 16		 Coverage (pdbg)
#failed: 0
#skipped: 0		 CRAY-XC40-cce.popt
#failed: 2
#skipped: 588		 FFT-fpga-emulation, GCC 8
#failed: 9
#skipped: 63		 Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.2e-15 1.0e+02 -24338.791030114236 -24338.79103011396 0 -24338.791030113913-24338.791030113975-24338.791030114007-24338.791030113956-24338.791030113956-24338.791030113960-24338.791030113905-24338.791030113960-24338.791030113905-24338.791030113935-24338.791030113967-24338.791030113985-24338.791030114004-24338.791030113996-24338.791030113938-24338.791030113905-24338.791030113985-24338.791030113960-24338.791030113909-24338.791030113960-24338.791030113989-24338.791030114004ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 9.6e-15 1.0e+02 -5315.691187428922 -5315.6911874288671 0 -5315.691187428897-5315.691187428867-5315.691187428898-5315.691187428844-5315.691187428844-5315.691187428911-5315.691187428876-5315.691187428911-5315.691187428876-5315.691187428853-5315.691187428856-5315.691187428848-5315.691187428837-5315.691187428845-5315.691187428847-5315.691187428876-5315.691187428915-5315.691187428911-5315.691187428871-5315.691187428907-5315.691187428844-5315.691187428816ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.5e-14 4.0e+01 -242.815232497784 -242.81523249778499 0 -242.815232497786-242.815232497786-242.815232497785-242.815232497782-242.815232497782-242.815232497788-242.815232497782-242.815232497788-242.815232497782-242.815232497790-242.815232497782-242.815232497779-242.815232497779-242.815232497779-242.815232497790-242.815232497782-242.815232497790-242.815232497788-242.815232497783-242.815232497788-242.815232497786-242.815232497784ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.6e-14 6.4e+01 -30427.792798442733 -30427.792798441711 0 -30427.792798442089-30427.792798441518-30427.792798442042-30427.792798441238-30427.792798441238-30427.792798441951-30427.792798441729-30427.792798441951-30427.792798441729-30427.792798441547-30427.792798441234-30427.792798441755-30427.792798441711-30427.792798441707-30427.792798441536-30427.792798441729-30427.792798441511-30427.792798441951-30427.792798441802-30427.792798442002-30427.792798441489-30427.792798441540ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 1.9e-15 1.0e+02 -526.694446799817 -526.69444679981802 0 -526.694446799818-526.694446799818-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818-526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 2.1e-14 4.7e+01 -2260.822276847683 -2260.822276847663 0 -2260.822276847674-2260.822276847660-2260.822276847681-2260.822276847663-2260.822276847663-2260.822276847688-2260.822276847650-2260.822276847688-2260.822276847650-2260.822276847672-2260.822276847669-2260.822276847645-2260.822276847644-2260.822276847645-2260.822276847672-2260.822276847650-2260.822276847711-2260.822276847688-2260.822276847652-2260.822276847686-2260.822276847656-2260.822276847662ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 3.5e-15 1.0e+02 -21838.167125322823 -21838.167125322656 0 -21838.167125322674-21838.167125322623-21838.167125322634-21838.167125322670-21838.167125322670-21838.167125322681-21838.167125322656-21838.167125322681-21838.167125322656-21838.167125322612-21838.167125322670-21838.167125322580-21838.167125322620-21838.167125322645-21838.167125322696-21838.167125322656-21838.167125322670-21838.167125322681-21838.167125322630-21838.167125322623-21838.167125322689-21838.167125322667ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 1.6e-14 6.2e+01 -19017.203789898376 -19017.203789898034 0 -19017.203789898012-19017.203789898340-19017.203789897998-19017.203789898034-19017.203789898034-19017.203789898009-19017.203789898169-19017.203789898009-19017.203789898169-19017.203789897962-19017.203789897983-19017.203789898147-19017.203789898114-19017.203789898136-19017.203789898002-19017.203789898169-19017.203789898005-19017.203789898009-19017.203789898169-19017.203789898038-19017.203789897987-19017.203789898020ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 8.7e-15 1.0e+02 -8135.267022793152 -8135.2670227930612 0 -8135.267022793065-8135.267022793077-8135.267022793071-8135.267022793090-8135.267022793090-8135.267022793061-8135.267022793027-8135.267022793061-8135.267022793027-8135.267022793073-8135.267022793084-8135.267022792990-8135.267022793012-8135.267022793002-8135.267022793051-8135.267022793027-8135.267022793090-8135.267022793061-8135.267022793046-8135.267022793064-8135.267022792998-8135.267022793054ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 1.0e-14 9.5e+01 -21538.492056252682 -21538.492056252391 0 -21538.492056252617-21538.492056252195-21538.492056252617-21538.492056252184-21538.492056252184-21538.492056252599-21538.492056252391-21538.492056252599-21538.492056252391-21538.492056252286-21538.492056252177-21538.492056252489-21538.492056252468-21538.492056252424-21538.492056252278-21538.492056252391-21538.492056252380-21538.492056252599-21538.492056252424-21538.492056252562-21538.492056252406-21538.492056252340ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 2.4e-15 1.0e+02 -29092.102935137129 -29092.102935137107 0 -29092.102935137107-29092.102935137089-29092.102935137063-29092.102935137060-29092.102935137060-29092.102935137067-29092.102935137133-29092.102935137067-29092.102935137133-29092.102935137136-29092.102935137125-29092.102935137158-29092.102935137107-29092.102935137122-29092.102935137078-29092.102935137133-29092.102935137158-29092.102935137067-29092.102935137133-29092.102935137038-29092.102935137100-29092.102935137074ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 2.3e-15 1.0e+02 -2573.230344502089 -2573.2303445020839 0 -2573.230344502090-2573.230344502088-2573.230344502086-2573.230344502087-2573.230344502087-2573.230344502083-2573.230344502084-2573.230344502083-2573.230344502084-2573.230344502084-2573.230344502086-2573.230344502084-2573.230344502085-2573.230344502088-2573.230344502083-2573.230344502084-2573.230344502085-2573.230344502083-2573.230344502086-2573.230344502084-2573.230344502083-2573.230344502085ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 1.1e-15 1.0e+02 -4755.162250522530 -4755.1622505225278 0 -4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522527-4755.162250522527-4755.162250522528-4755.162250522527-4755.162250522528-4755.162250522527-4755.162250522528-4755.162250522524-4755.162250522533-4755.162250522526-4755.162250522530-4755.162250522522-4755.162250522527-4755.162250522530-4755.162250522528-4755.162250522528-4755.162250522523-4755.162250522526-4755.162250522528ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 2.5e-15 1.0e+02 -7580.953295739660 -7580.9532957395686 0 -7580.953295739569-7580.953295739564-7580.953295739570-7580.953295739588-7580.953295739588-7580.953295739564-7580.953295739569-7580.953295739564-7580.953295739569-7580.953295739575-7580.953295739564-7580.953295739567-7580.953295739574-7580.953295739570-7580.953295739583-7580.953295739569-7580.953295739575-7580.953295739564-7580.953295739573-7580.953295739560-7580.953295739578-7580.953295739577ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 9.5e-15 1.0e+02 -32945.088998311236 -32945.08899831045 0 -32945.088998310501-32945.088998310137-32945.088998310435-32945.088998310355-32945.088998310355-32945.088998310450-32945.088998310501-32945.088998310450-32945.088998310501-32945.088998310443-32945.088998310399-32945.088998310275-32945.088998310348-32945.088998310312-32945.088998310457-32945.088998310501-32945.088998310348-32945.088998310450-32945.088998310493-32945.088998310493-32945.088998310486-32945.088998310668ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 8.4e-15 1.0e+02 -32145.587504856194 -32145.58750485491 0 -32145.587504854961-32145.587504854651-32145.587504854931-32145.587504854779-32145.587504854779-32145.587504855070-32145.587504854910-32145.587504855070-32145.587504854910-32145.587504854891-32145.587504854881-32145.587504854855-32145.587504854975-32145.587504854866-32145.587504854855-32145.587504854910-32145.587504854830-32145.587504855070-32145.587504854950-32145.587504855048-32145.587504854713-32145.587504855179ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 3.6e-15 1.0e+02 -1380.064008932941 -1380.064008932947 0 -1380.064008932949-1380.064008932947-1380.064008932946-1380.064008932945-1380.064008932945-1380.064008932947-1380.064008932942-1380.064008932947-1380.064008932942-1380.064008932950-1380.064008932947-1380.064008932947-1380.064008932945-1380.064008932948-1380.064008932944-1380.064008932942-1380.064008932948-1380.064008932947-1380.064008932946-1380.064008932946-1380.064008932949-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 1.6e-14 6.1e+01 -1048.280115347609 -1048.2801153476 0 -1048.280115347605-1048.280115347600-1048.280115347607-1048.280115347602-1048.280115347602-1048.280115347612-1048.280115347599-1048.280115347612-1048.280115347599-1048.280115347598-1048.280115347603-1048.280115347584-1048.280115347587-1048.280115347584-1048.280115347599-1048.280115347599-1048.280115347617-1048.280115347612-1048.280115347598-1048.280115347612-1048.280115347599-1048.280115347601ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.2e-14 8.4e+01 -7783.852858867027 -7783.8528588669524 0 -7783.852858866992-7783.852858866979-7783.852858866980-7783.852858866902-7783.852858866902-7783.852858866982-7783.852858866934-7783.852858866982-7783.852858866934-7783.852858866925-7783.852858866893-7783.852858866957-7783.852858866952-7783.852858866935-7783.852858866917-7783.852858866934-7783.852858867020-7783.852858866982-7783.852858866944-7783.852858866988-7783.852858867035-7783.852858866860ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 3.0e-15 1.0e+02 -1660.947580362269 -1660.947580362262 0 -1660.947580362262-1660.947580362262-1660.947580362260-1660.947580362264-1660.947580362264-1660.947580362264-1660.947580362260-1660.947580362264-1660.947580362260-1660.947580362263-1660.947580362264-1660.947580362259-1660.947580362257-1660.947580362261-1660.947580362261-1660.947580362260-1660.947580362260-1660.947580362264-1660.947580362264-1660.947580362266-1660.947580362263-1660.947580362261ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 2.2e-15 1.0e+02 -12424.359254432462 -12424.359254432273 0 -12424.359254432262-12424.359254432286-12424.359254432262-12424.359254432273-12424.359254432273-12424.359254432246-12424.359254432289-12424.359254432246-12424.359254432289-12424.359254432249-12424.359254432300-12424.359254432282-12424.359254432275-12424.359254432262-12424.359254432286-12424.359254432289-12424.359254432246-12424.359254432246-12424.359254432300-12424.359254432267-12424.359254432271-12424.359254432289ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 3.1e-15 1.0e+02 -13365.376348109839 -13365.376348109574 0 -13365.376348109539-13365.376348109574-13365.376348109563-13365.376348109578-13365.376348109578-13365.376348109572-13365.376348109547-13365.376348109572-13365.376348109547-13365.376348109594-13365.376348109576-13365.376348109610-13365.376348109601-13365.376348109570-13365.376348109574-13365.376348109547-13365.376348109590-13365.376348109572-13365.376348109616-13365.376348109585-13365.376348109570-13365.376348109587ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.0e-15 1.0e+02 -28975.418149043584 -28975.418149043016 0 -28975.418149043009-28975.418149042998-28975.418149043016-28975.418149043038-28975.418149043038-28975.418149043006-28975.418149043024-28975.418149043006-28975.418149043024-28975.418149043020-28975.418149043002-28975.418149043009-28975.418149043016-28975.418149043075-28975.418149043067-28975.418149043024-28975.418149043009-28975.418149043006-28975.418149043071-28975.418149042984-28975.418149043016-28975.418149042969ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 2.0e-15 1.0e+02 -11038.900942216243 -11038.900942216123 0 -11038.900942216102-11038.900942216123-11038.900942216123-11038.900942216138-11038.900942216138-11038.900942216102-11038.900942216123-11038.900942216102-11038.900942216123-11038.900942216129-11038.900942216116-11038.900942216136-11038.900942216133-11038.900942216127-11038.900942216123-11038.900942216123-11038.900942216113-11038.900942216102-11038.900942216122-11038.900942216127-11038.900942216116-11038.900942216125ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 7.2e-16 1.0e+02 -1269.185907354050 -1269.185907354047 0 -1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 2.2e-15 1.0e+02 -31274.345815344659 -31274.345815344728 0 -31274.345815344685-31274.345815344725-31274.345815344739-31274.345815344743-31274.345815344743-31274.345815344670-31274.345815344728-31274.345815344670-31274.345815344728-31274.345815344797-31274.345815344717-31274.345815344714-31274.345815344779-31274.345815344765-31274.345815344768-31274.345815344728-31274.345815344706-31274.345815344670-31274.345815344728-31274.345815344710-31274.345815344695-31274.345815344750ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.3e-14 7.6e+01 -24256.533496930944 -24256.533496930206 0 -24256.533496930482-24256.533496930006-24256.533496930493-24256.533496929922-24256.533496929922-24256.533496930373-24256.533496930209-24256.533496930373-24256.533496930209-24256.533496929969-24256.533496929886-24256.533496930133-24256.533496930224-24256.533496930158-24256.533496930024-24256.533496930209-24256.533496930089-24256.533496930373-24256.533496930206-24256.533496930395-24256.533496930140-24256.533496929998ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484501 0 -141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 1.1e-15 1.0e+02 -10382.687670791604 -10382.687670791553 0 -10382.687670791549-10382.687670791549-10382.687670791551-10382.687670791554-10382.687670791554-10382.687670791549-10382.687670791553-10382.687670791549-10382.687670791553-10382.687670791556-10382.687670791551-10382.687670791560-10382.687670791562-10382.687670791558-10382.687670791554-10382.687670791553-10382.687670791554-10382.687670791549-10382.687670791553-10382.687670791551-10382.687670791564-10382.687670791558ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 2.4e-15 1.0e+02 -2076.605271023545 -2076.6052710235449 0 -2076.605271023544-2076.605271023544-2076.605271023541-2076.605271023546-2076.605271023546-2076.605271023541-2076.605271023545-2076.605271023541-2076.605271023545-2076.605271023546-2076.605271023548-2076.605271023546-2076.605271023549-2076.605271023548-2076.605271023546-2076.605271023545-2076.605271023542-2076.605271023541-2076.605271023546-2076.605271023540-2076.605271023543-2076.605271023547ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 7.6e-16 1.0e+02 -14315.157855084748 -14315.157855084752 0 -14315.157855084746-14315.157855084744-14315.157855084741-14315.157855084755-14315.157855084755-14315.157855084746-14315.157855084750-14315.157855084746-14315.157855084750-14315.157855084759-14315.157855084752-14315.157855084752-14315.157855084755-14315.157855084755-14315.157855084755-14315.157855084750-14315.157855084761-14315.157855084746-14315.157855084761-14315.157855084744-14315.157855084755-14315.157855084755ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 1.2e-15 1.0e+02 -18489.969415112271 -18489.969415112213 0 -18489.969415112224-18489.969415112213-18489.969415112195-18489.969415112206-18489.969415112206-18489.969415112224-18489.969415112213-18489.969415112224-18489.969415112213-18489.969415112231-18489.969415112209-18489.969415112231-18489.969415112231-18489.969415112202-18489.969415112191-18489.969415112213-18489.969415112235-18489.969415112224-18489.969415112224-18489.969415112206-18489.969415112224-18489.969415112228ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 2.6e-15 1.0e+02 -12061.463640656326 -12061.46364065639 0 -12061.463640656390-12061.463640656386-12061.463640656382-12061.463640656384-12061.463640656384-12061.463640656366-12061.463640656390-12061.463640656366-12061.463640656390-12061.463640656391-12061.463640656390-12061.463640656420-12061.463640656388-12061.463640656390-12061.463640656379-12061.463640656390-12061.463640656371-12061.463640656366-12061.463640656408-12061.463640656399-12061.463640656393-12061.463640656410ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 2.9e-15 1.0e+02 -6277.337937891358 -6277.3379378913614 0 -6277.337937891353-6277.337937891367-6277.337937891343-6277.337937891354-6277.337937891354-6277.337937891361-6277.337937891368-6277.337937891361-6277.337937891368-6277.337937891363-6277.337937891363-6277.337937891362-6277.337937891365-6277.337937891362-6277.337937891358-6277.337937891368-6277.337937891361-6277.337937891361-6277.337937891363-6277.337937891361-6277.337937891360-6277.337937891361ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 2.1e-15 1.0e+02 -5742.002592064516 -5742.0025920645203 0 -5742.002592064523-5742.002592064522-5742.002592064532-5742.002592064514-5742.002592064514-5742.002592064514-5742.002592064520-5742.002592064514-5742.002592064520-5742.002592064525-5742.002592064526-5742.002592064528-5742.002592064518-5742.002592064528-5742.002592064529-5742.002592064520-5742.002592064511-5742.002592064514-5742.002592064529-5742.002592064519-5742.002592064521-5742.002592064524ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 3.5e-15 1.0e+02 -16809.392853649279 -16809.392853649333 0 -16809.392853649337-16809.392853649329-16809.392853649340-16809.392853649333-16809.392853649333-16809.392853649275-16809.392853649344-16809.392853649275-16809.392853649344-16809.392853649337-16809.392853649326-16809.392853649329-16809.392853649362-16809.392853649304-16809.392853649337-16809.392853649344-16809.392853649289-16809.392853649275-16809.392853649311-16809.392853649311-16809.392853649329-16809.392853649333ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805705 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 5.9e-15 1.0e+02 -1202.238539503363 -1202.2385395033741 0 -1202.238539503369-1202.238539503367-1202.238539503367-1202.238539503374-1202.238539503374-1202.238539503367-1202.238539503374-1202.238539503367-1202.238539503374-1202.238539503378-1202.238539503378-1202.238539503375-1202.238539503374-1202.238539503378-1202.238539503372-1202.238539503374-1202.238539503371-1202.238539503367-1202.238539503376-1202.238539503369-1202.238539503373-1202.238539503377ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.0e-14 5.0e+01 -8907.178393448085 -8907.1783934479718 0 -8907.178393447870-8907.178393448010-8907.178393447872-8907.178393447977-8907.178393447977-8907.178393447972-8907.178393447859-8907.178393447972-8907.178393447859-8907.178393448072-8907.178393447972-8907.178393447808-8907.178393447812-8907.178393447795-8907.178393447979-8907.178393447859-8907.178393447923-8907.178393447972-8907.178393447848-8907.178393447981-8907.178393448090-8907.178393448074ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 3.9e-15 1.0e+02 -33560.761446558608 -33560.76144655871 0 -33560.761446558630-33560.761446558703-33560.761446558579-33560.761446558739-33560.761446558739-33560.761446558667-33560.761446558710-33560.761446558667-33560.761446558710-33560.761446558732-33560.761446558776-33560.761446558710-33560.761446558703-33560.761446558739-33560.761446558718-33560.761446558710-33560.761446558623-33560.761446558667-33560.761446558703-33560.761446558652-33560.761446558688-33560.761446558747ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 2.2e-15 1.0e+02 -13847.754838320039 -13847.75483831999 0 -13847.754838319999-13847.754838319988-13847.754838319986-13847.754838319994-13847.754838319994-13847.754838319990-13847.754838319986-13847.754838319990-13847.754838319986-13847.754838319979-13847.754838320019-13847.754838319976-13847.754838320005-13847.754838320021-13847.754838319994-13847.754838319986-13847.754838320005-13847.754838319990-13847.754838319977-13847.754838320003-13847.754838319986-13847.754838320003ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 3.1e-15 1.0e+02 -32034.920390459069 -32034.920390459163 0 -32034.920390459105-32034.920390459160-32034.920390459120-32034.920390459145-32034.920390459145-32034.920390459065-32034.920390459163-32034.920390459065-32034.920390459163-32034.920390459167-32034.920390459196-32034.920390459185-32034.920390459174-32034.920390459196-32034.920390459200-32034.920390459163-32034.920390459109-32034.920390459065-32034.920390459229-32034.920390459109-32034.920390459156-32034.920390459174ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 2.0e-14 5.0e+01 -199.838235999813 -199.83823599981 0 -199.838235999809-199.838235999812-199.838235999809-199.838235999810-199.838235999810-199.838235999810-199.838235999809-199.838235999810-199.838235999809-199.838235999810-199.838235999810-199.838235999807-199.838235999807-199.838235999807-199.838235999809-199.838235999809-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999814-199.838235999812ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 2.6e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992362-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992357-1148.426745992359-1148.426745992357-1148.426745992357-1148.426745992361-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992357-1148.426745992358-1148.426745992359-1148.426745992358-1148.426745992360-1148.426745992359-1148.426745992361ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 0.0e+00 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 2.4e-15 1.0e+02 -3788.706944734586 -3788.7069447345921 0 -3788.706944734589-3788.706944734583-3788.706944734586-3788.706944734593-3788.706944734593-3788.706944734592-3788.706944734595-3788.706944734592-3788.706944734595-3788.706944734587-3788.706944734599-3788.706944734597-3788.706944734594-3788.706944734588-3788.706944734593-3788.706944734595-3788.706944734590-3788.706944734592-3788.706944734598-3788.706944734592-3788.706944734590-3788.706944734588ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 2.2e-15 1.0e+02 -9285.360557295497 -9285.3605572954802 0 -9285.360557295488-9285.360557295486-9285.360557295480-9285.360557295471-9285.360557295471-9285.360557295473-9285.360557295488-9285.360557295473-9285.360557295488-9285.360557295480-9285.360557295478-9285.360557295484-9285.360557295489-9285.360557295477-9285.360557295480-9285.360557295488-9285.360557295486-9285.360557295473-9285.360557295477-9285.360557295460-9285.360557295491-9285.360557295477ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 2.1e-15 1.0e+02 -1507.584369129009 -1507.5843691290081 0 -1507.584369129009-1507.584369129007-1507.584369129008-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129011-1507.584369129007-1507.584369129011-1507.584369129009-1507.584369129010-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129009-1507.584369129011-1507.584369129009-1507.584369129007-1507.584369129010-1507.584369129005-1507.584369129007-1507.584369129006ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 2.0e-15 1.0e+02 -32781.062987846963 -32781.062987846955 0 -32781.062987846926-32781.062987846977-32781.062987846897-32781.062987846977-32781.062987846977-32781.062987846919-32781.062987846955-32781.062987846919-32781.062987846955-32781.062987846955-32781.062987846919-32781.062987846941-32781.062987846992-32781.062987846955-32781.062987846963-32781.062987846955-32781.062987846992-32781.062987846919-32781.062987846977-32781.062987846890-32781.062987846977-32781.062987846992ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 3.3e-15 1.0e+02 -26324.227023421838 -26324.22702342187 0 -26324.227023421801-26324.227023421907-26324.227023421801-26324.227023421907-26324.227023421907-26324.227023421783-26324.227023421870-26324.227023421783-26324.227023421870-26324.227023421885-26324.227023421896-26324.227023421900-26324.227023421870-26324.227023421867-26324.227023421845-26324.227023421870-26324.227023421863-26324.227023421783-26324.227023421947-26324.227023421809-26324.227023421841-26324.227023421896ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 1.5e-15 1.0e+02 -16293.593739778924 -16293.593739778877 0 -16293.593739778878-16293.593739778869-16293.593739778871-16293.593739778858-16293.593739778858-16293.593739778873-16293.593739778880-16293.593739778873-16293.593739778880-16293.593739778886-16293.593739778886-16293.593739778888-16293.593739778853-16293.593739778878-16293.593739778868-16293.593739778880-16293.593739778860-16293.593739778873-16293.593739778875-16293.593739778880-16293.593739778877-16293.593739778895ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 6.0e-15 1.0e+02 -341.025422074612 -341.02542207461198 0 -341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074614-341.025422074613-341.025422074613-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 3.3e-15 1.0e+02 -25009.637645804374 -25009.637645804301 0 -25009.637645804236-25009.637645804254-25009.637645804236-25009.637645804316-25009.637645804316-25009.637645804218-25009.637645804327-25009.637645804218-25009.637645804327-25009.637645804301-25009.637645804276-25009.637645804320-25009.637645804334-25009.637645804305-25009.637645804323-25009.637645804327-25009.637645804305-25009.637645804218-25009.637645804294-25009.637645804236-25009.637645804258-25009.637645804323ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 2.6e-15 1.0e+02 -19523.620036653581 -19523.620036653578 0 -19523.620036653527-19523.620036653578-19523.620036653567-19523.620036653567-19523.620036653567-19523.620036653592-19523.620036653585-19523.620036653592-19523.620036653585-19523.620036653581-19523.620036653556-19523.620036653556-19523.620036653574-19523.620036653592-19523.620036653563-19523.620036653585-19523.620036653567-19523.620036653592-19523.620036653600-19523.620036653570-19523.620036653596-19523.620036653600ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 2.0e-15 1.0e+02 -4937.941493761939 -4937.9414937619194 0 -4937.941493761919-4937.941493761927-4937.941493761913-4937.941493761924-4937.941493761924-4937.941493761919-4937.941493761929-4937.941493761919-4937.941493761929-4937.941493761919-4937.941493761926-4937.941493761919-4937.941493761912-4937.941493761919-4937.941493761921-4937.941493761929-4937.941493761924-4937.941493761919-4937.941493761929-4937.941493761916-4937.941493761922-4937.941493761919ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 2.3e-15 1.0e+02 -9651.249736044852 -9651.2497360448942 0 -9651.249736044900-9651.249736044898-9651.249736044883-9651.249736044894-9651.249736044894-9651.249736044898-9651.249736044891-9651.249736044898-9651.249736044891-9651.249736044894-9651.249736044887-9651.249736044916-9651.249736044903-9651.249736044896-9651.249736044907-9651.249736044891-9651.249736044874-9651.249736044898-9651.249736044889-9651.249736044909-9651.249736044900-9651.249736044889ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 2.3e-15 1.0e+02 -20670.502303047491 -20670.502303047513 0 -20670.502303047546-20670.502303047520-20670.502303047531-20670.502303047560-20670.502303047560-20670.502303047499-20670.502303047495-20670.502303047499-20670.502303047495-20670.502303047513-20670.502303047550-20670.502303047520-20670.502303047491-20670.502303047491-20670.502303047528-20670.502303047495-20670.502303047517-20670.502303047499-20670.502303047528-20670.502303047491-20670.502303047491-20670.502303047509ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 1.2e-15 1.0e+02 -8895.969300207891 -8895.9693002079202 0 -8895.969300207922-8895.969300207922-8895.969300207920-8895.969300207917-8895.969300207917-8895.969300207915-8895.969300207929-8895.969300207915-8895.969300207929-8895.969300207918-8895.969300207928-8895.969300207915-8895.969300207920-8895.969300207922-8895.969300207918-8895.969300207929-8895.969300207924-8895.969300207915-8895.969300207924-8895.969300207922-8895.969300207920-8895.969300207909ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 8.6e-16 1.0e+02 -16995.855824396451 -16995.855824396454 0 -16995.855824396440-16995.855824396458-16995.855824396447-16995.855824396462-16995.855824396462-16995.855824396443-16995.855824396454-16995.855824396443-16995.855824396454-16995.855824396447-16995.855824396451-16995.855824396447-16995.855824396458-16995.855824396462-16995.855824396451-16995.855824396454-16995.855824396465-16995.855824396443-16995.855824396462-16995.855824396440-16995.855824396454-16995.855824396462ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 1.7e-15 1.0e+02 -27028.459891878771 -27028.459891878862 0 -27028.459891878840-27028.459891878840-27028.459891878883-27028.459891878851-27028.459891878851-27028.459891878887-27028.459891878862-27028.459891878887-27028.459891878862-27028.459891878843-27028.459891878887-27028.459891878854-27028.459891878876-27028.459891878814-27028.459891878854-27028.459891878862-27028.459891878891-27028.459891878887-27028.459891878883-27028.459891878832-27028.459891878829-27028.459891878858ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 2.1e-15 1.0e+02 -14723.104398983784 -14723.104398983771 0 -14723.104398983745-14723.104398983751-14723.104398983740-14723.104398983771-14723.104398983771-14723.104398983745-14723.104398983774-14723.104398983745-14723.104398983774-14723.104398983787-14723.104398983764-14723.104398983789-14723.104398983776-14723.104398983776-14723.104398983774-14723.104398983774-14723.104398983764-14723.104398983745-14723.104398983784-14723.104398983742-14723.104398983765-14723.104398983782ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.4e-15 1.0e+02 -2936.319637163677 -2936.31963716368 0 -2936.319637163683-2936.319637163679-2936.319637163683-2936.319637163677-2936.319637163677-2936.319637163682-2936.319637163680-2936.319637163682-2936.319637163680-2936.319637163681-2936.319637163681-2936.319637163679-2936.319637163678-2936.319637163679-2936.319637163680-2936.319637163680-2936.319637163684-2936.319637163682-2936.319637163680-2936.319637163681-2936.319637163678-2936.319637163679ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 4.5e-15 1.0e+02 -15779.783125021524 -15779.78312502146 0 -15779.783125021460-15779.783125021426-15779.783125021517-15779.783125021506-15779.783125021506-15779.783125021531-15779.783125021449-15779.783125021531-15779.783125021449-15779.783125021459-15779.783125021448-15779.783125021429-15779.783125021488-15779.783125021433-15779.783125021513-15779.783125021449-15779.783125021482-15779.783125021531-15779.783125021469-15779.783125021464-15779.783125021446-15779.783125021444ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 5.6e-15 1.0e+02 -4682.991529519688 -4682.9915295196824 0 -4682.991529519684-4682.991529519678-4682.991529519683-4682.991529519686-4682.991529519686-4682.991529519679-4682.991529519682-4682.991529519679-4682.991529519682-4682.991529519682-4682.991529519682-4682.991529519684-4682.991529519685-4682.991529519683-4682.991529519683-4682.991529519682-4682.991529519679-4682.991529519679-4682.991529519680-4682.991529519682-4682.991529519709-4682.991529519692ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 2.5e-15 1.0e+02 -21819.776384259414 -21819.776384259414 0 -21819.776384259392-21819.776384259436-21819.776384259396-21819.776384259418-21819.776384259418-21819.776384259407-21819.776384259403-21819.776384259407-21819.776384259403-21819.776384259465-21819.776384259429-21819.776384259447-21819.776384259385-21819.776384259421-21819.776384259414-21819.776384259403-21819.776384259454-21819.776384259407-21819.776384259469-21819.776384259429-21819.776384259407-21819.776384259425ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 2.9e-15 1.0e+02 -4438.882360361475 -4438.8823603614937 0 -4438.882360361494-4438.882360361486-4438.882360361498-4438.882360361494-4438.882360361494-4438.882360361498-4438.882360361486-4438.882360361498-4438.882360361486-4438.882360361500-4438.882360361501-4438.882360361499-4438.882360361481-4438.882360361489-4438.882360361503-4438.882360361486-4438.882360361489-4438.882360361498-4438.882360361494-4438.882360361501-4438.882360361498-4438.882360361492ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.09329768192202 0 -398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681922-398.093297681922ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 3.6e-15 1.0e+02 -6310.230407621436 -6310.2304076214286 0 -6310.230407621427-6310.230407621432-6310.230407621422-6310.230407621429-6310.230407621429-6310.230407621431-6310.230407621423-6310.230407621431-6310.230407621423-6310.230407621435-6310.230407621418-6310.230407621425-6310.230407621429-6310.230407621437-6310.230407621431-6310.230407621423-6310.230407621406-6310.230407621431-6310.230407621434-6310.230407621424-6310.230407621430-6310.230407621430ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 2.7e-15 1.0e+02 -758.665287388325 -758.66528738832699 0 -758.665287388329-758.665287388327-758.665287388328-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388329-758.665287388328-758.665287388329-758.665287388328-758.665287388327-758.665287388329-758.665287388327-758.665287388327-758.665287388327-758.665287388328-758.665287388328-758.665287388328-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 2.5e-15 1.0e+02 -2401.120959563841 -2401.1209595638529 0 -2401.120959563855-2401.120959563850-2401.120959563855-2401.120959563854-2401.120959563854-2401.120959563858-2401.120959563853-2401.120959563858-2401.120959563853-2401.120959563847-2401.120959563851-2401.120959563851-2401.120959563851-2401.120959563851-2401.120959563852-2401.120959563853-2401.120959563850-2401.120959563858-2401.120959563850-2401.120959563852-2401.120959563854-2401.120959563853ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.3e-15 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005378-289.360567005379-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 1.6e-15 1.0e+02 -10038.122558654788 -10038.122558654824 0 -10038.122558654835-10038.122558654824-10038.122558654824-10038.122558654826-10038.122558654826-10038.122558654821-10038.122558654841-10038.122558654821-10038.122558654841-10038.122558654835-10038.122558654819-10038.122558654832-10038.122558654824-10038.122558654821-10038.122558654837-10038.122558654841-10038.122558654823-10038.122558654821-10038.122558654828-10038.122558654812-10038.122558654815-10038.122558654824ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 1.7e-15 1.0e+02 -6019.814831869649 -6019.8148318696658 0 -6019.814831869665-6019.814831869664-6019.814831869669-6019.814831869666-6019.814831869666-6019.814831869664-6019.814831869668-6019.814831869664-6019.814831869668-6019.814831869672-6019.814831869675-6019.814831869661-6019.814831869660-6019.814831869659-6019.814831869676-6019.814831869668-6019.814831869660-6019.814831869664-6019.814831869670-6019.814831869664-6019.814831869676-6019.814831869671ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 2.9e-15 1.0e+02 -3129.388218546485 -3129.3882185464922 0 -3129.388218546492-3129.388218546495-3129.388218546496-3129.388218546492-3129.388218546492-3129.388218546491-3129.388218546496-3129.388218546491-3129.388218546496-3129.388218546490-3129.388218546491-3129.388218546483-3129.388218546489-3129.388218546495-3129.388218546494-3129.388218546496-3129.388218546492-3129.388218546491-3129.388218546490-3129.388218546495-3129.388218546493-3129.388218546496ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 2.5e-15 1.0e+02 -14795.474901677364 -14795.47490167738 0 -14795.474901677364-14795.474901677369-14795.474901677397-14795.474901677380-14795.474901677380-14795.474901677377-14795.474901677349-14795.474901677377-14795.474901677349-14795.474901677344-14795.474901677400-14795.474901677384-14795.474901677397-14795.474901677391-14795.474901677399-14795.474901677349-14795.474901677364-14795.474901677377-14795.474901677400-14795.474901677389-14795.474901677366-14795.474901677397ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 1.3e-15 1.0e+02 -11229.649115708382 -11229.649115708395 0 -11229.649115708389-11229.649115708389-11229.649115708384-11229.649115708380-11229.649115708380-11229.649115708398-11229.649115708398-11229.649115708398-11229.649115708398-11229.649115708395-11229.649115708395-11229.649115708398-11229.649115708393-11229.649115708391-11229.649115708396-11229.649115708398-11229.649115708387-11229.649115708398-11229.649115708387-11229.649115708400-11229.649115708389-11229.649115708404ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 5.4e-15 1.0e+02 -4206.714144398905 -4206.7141443988921 0 -4206.714144398888-4206.714144398895-4206.714144398909-4206.714144398893-4206.714144398893-4206.714144398897-4206.714144398892-4206.714144398897-4206.714144398892-4206.714144398898-4206.714144398898-4206.714144398878-4206.714144398884-4206.714144398890-4206.714144398883-4206.714144398892-4206.714144398869-4206.714144398897-4206.714144398879-4206.714144398898-4206.714144398882-4206.714144398877ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 2.2e-15 1.0e+02 -6614.277191170443 -6614.2771911704294 0 -6614.277191170429-6614.277191170433-6614.277191170430-6614.277191170424-6614.277191170424-6614.277191170415-6614.277191170434-6614.277191170415-6614.277191170434-6614.277191170438-6614.277191170426-6614.277191170426-6614.277191170428-6614.277191170439-6614.277191170426-6614.277191170434-6614.277191170433-6614.277191170415-6614.277191170439-6614.277191170428-6614.277191170431-6614.277191170431ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 1.6e-15 1.0e+02 -24362.665311390039 -24362.665311389988 0 -24362.665311389959-24362.665311389970-24362.665311389999-24362.665311389970-24362.665311389970-24362.665311389988-24362.665311389988-24362.665311389988-24362.665311389988-24362.665311389974-24362.665311390028-24362.665311390003-24362.665311390021-24362.665311389970-24362.665311390025-24362.665311389988-24362.665311389956-24362.665311389988-24362.665311389970-24362.665311389981-24362.665311389985-24362.665311390003ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 3.5e-15 1.0e+02 -849.069869775765 -849.069869775764 0 -849.069869775764-849.069869775763-849.069869775767-849.069869775766-849.069869775766-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775763-849.069869775763-849.069869775765-849.069869775763-849.069869775766-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775766-849.069869775764-849.069869775764-849.069869775764ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 2.9e-15 1.0e+02 -18964.980392422782 -18964.980392422698 0 -18964.980392422658-18964.980392422687-18964.980392422691-18964.980392422724-18964.980392422724-18964.980392422698-18964.980392422702-18964.980392422698-18964.980392422702-18964.980392422702-18964.980392422702-18964.980392422662-18964.980392422698-18964.980392422673-18964.980392422687-18964.980392422702-18964.980392422643-18964.980392422698-18964.980392422698-18964.980392422691-18964.980392422713-18964.980392422687ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 2.5e-15 1.0e+02 -12943.673231341332 -12943.67323134125 0 -12943.673231341232-12943.673231341232-12943.673231341243-12943.673231341249-12943.673231341249-12943.673231341234-12943.673231341261-12943.673231341234-12943.673231341261-12943.673231341250-12943.673231341258-12943.673231341272-12943.673231341256-12943.673231341267-12943.673231341283-12943.673231341261-12943.673231341250-12943.673231341234-12943.673231341223-12943.673231341223-12943.673231341250-12943.673231341247ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 3.4e-15 1.0e+02 -25598.130377186080 -25598.130377186098 0 -25598.130377186117-25598.130377186066-25598.130377186106-25598.130377186066-25598.130377186066-25598.130377186135-25598.130377186066-25598.130377186135-25598.130377186066-25598.130377186088-25598.130377186186-25598.130377186106-25598.130377186157-25598.130377186102-25598.130377186186-25598.130377186066-25598.130377186135-25598.130377186135-25598.130377186051-25598.130377186073-25598.130377186033-25598.130377186098ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 2.2e-15 1.0e+02 -941.660675122609 -941.66067512260804 0 -941.660675122608-941.660675122609-941.660675122608-941.660675122609-941.660675122609-941.660675122607-941.660675122608-941.660675122607-941.660675122608-941.660675122607-941.660675122609-941.660675122608-941.660675122608-941.660675122610-941.660675122607-941.660675122608-941.660675122607-941.660675122607-941.660675122608-941.660675122608-941.660675122606-941.660675122609ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 2.6e-15 1.0e+02 -15283.018032218348 -15283.018032218442 0 -15283.018032218435-15283.018032218430-15283.018032218442-15283.018032218435-15283.018032218435-15283.018032218457-15283.018032218442-15283.018032218457-15283.018032218442-15283.018032218422-15283.018032218446-15283.018032218435-15283.018032218455-15283.018032218402-15283.018032218424-15283.018032218442-15283.018032218415-15283.018032218457-15283.018032218448-15283.018032218426-15283.018032218461-15283.018032218451ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 3.4e-15 1.0e+02 -5307.534782330825 -5307.5347823308366 0 -5307.534782330819-5307.534782330828-5307.534782330820-5307.534782330838-5307.534782330838-5307.534782330827-5307.534782330837-5307.534782330827-5307.534782330837-5307.534782330843-5307.534782330842-5307.534782330835-5307.534782330838-5307.534782330841-5307.534782330845-5307.534782330837-5307.534782330837-5307.534782330827-5307.534782330841-5307.534782330818-5307.534782330830-5307.534782330840ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 3.5e-15 1.0e+02 -3333.557345854181 -3333.5573458541812 0 -3333.557345854181-3333.557345854193-3333.557345854184-3333.557345854182-3333.557345854182-3333.557345854183-3333.557345854179-3333.557345854183-3333.557345854179-3333.557345854178-3333.557345854178-3333.557345854178-3333.557345854175-3333.557345854182-3333.557345854179-3333.557345854179-3333.557345854181-3333.557345854183-3333.557345854173-3333.557345854184-3333.557345854192-3333.557345854181ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 2.9e-15 1.0e+02 -13395.794054369167 -13395.794054369193 0 -13395.794054369155-13395.794054369211-13395.794054369208-13395.794054369175-13395.794054369175-13395.794054369169-13395.794054369198-13395.794054369169-13395.794054369198-13395.794054369177-13395.794054369177-13395.794054369180-13395.794054369209-13395.794054369193-13395.794054369208-13395.794054369198-13395.794054369175-13395.794054369169-13395.794054369215-13395.794054369173-13395.794054369206-13395.794054369206ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.2e-15 1.0e+02 -1699.535304184783 -1699.5353041847841 0 -1699.535304184783-1699.535304184785-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184785-1699.535304184784-1699.535304184785-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184784-1699.535304184786-1699.535304184785-1699.535304184784-1699.535304184785-1699.535304184785-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 2.8e-15 1.0e+02 -3536.662607697585 -3536.6626076975831 0 -3536.662607697579-3536.662607697583-3536.662607697582-3536.662607697582-3536.662607697582-3536.662607697583-3536.662607697582-3536.662607697583-3536.662607697582-3536.662607697584-3536.662607697593-3536.662607697589-3536.662607697584-3536.662607697581-3536.662607697584-3536.662607697582-3536.662607697575-3536.662607697583-3536.662607697586-3536.662607697576-3536.662607697582-3536.662607697585ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.758721798835 -37.758721798836 0 -37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438870459002 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623684262 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999982999999 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077966980001 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123512240001 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.4162708651839999 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344280962964 -1.344280962964 0 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.408879880907 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 5.6e-15 1.0e+02 -19601.624766751498 -19601.624766751076 0 -19601.624766750967-19601.624766751178-19601.624766751076-19601.624766751029-19601.624766751029-19601.624766751011-19601.624766751076-19601.624766751011-19601.624766751076-19601.624766751047-19601.624766751145-19601.624766751109-19601.624766751072-19601.624766751047-19601.624766751098-19601.624766751076-19601.624766750982-19601.624766751011-19601.624766751127-19601.624766751116-19601.624766751171-19601.624766751134ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619899999 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619855001 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.9897774741 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 5.8e-15 1.0e+02 -25598.253318868672 -25598.253318868799 0 -25598.253318868788-25598.253318868650-25598.253318868748-25598.253318868803-25598.253318868803-25598.253318868865-25598.253318868799-25598.253318868865-25598.253318868799-25598.253318868839-25598.253318868821-25598.253318868887-25598.253318868759-25598.253318868763-25598.253318868734-25598.253318868799-25598.253318868781-25598.253318868865-25598.253318868730-25598.253318868872-25598.253318868716-25598.253318868879ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.356859139125 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173013599999 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364936199998 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.038182392054000001 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.8476301873879999 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582097199999 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 2.1e-13 3.4e+00 -24.243036046113001 -24.243036046113001 0 -24.243036046109-24.243036046114-24.243036046113-24.243036046113-24.243036046113-24.243036046114-24.243036046113-24.243036046114-24.243036046113-24.243036046115-24.243036046111-24.243036046108-24.243036046108-24.243036046113-24.243036046114-24.243036046113-24.243036046113-24.243036046114-24.243036046114-24.243036046117-24.243036046113-24.243036046113ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.8387513240710001 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927408989998 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142107928 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 4.1e-10 9.7e+05 3762956.0625764877 3762956.0624435595 0 3762956.06270106323762956.06200720093762956.06336520473762956.06148756393762956.06148756393762956.06255733133762956.06203933393762956.06255733133762956.06203933393762956.06335551803762956.06189394233762956.06302973913762956.06277914353762956.06205354723762956.06244355953762956.06203933393762956.06256163033762956.06255733133762956.06399832853762956.06218107843762956.06145520373762956.0614127074ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 0.0e+00 1.0e+02 -2.8616551247 -2.8616551246999999 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154435219996 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908568791 0 -37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791 -37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-pseudo/C-HF-q4-semi.inp 56 1.0e-06 7.4e-09 1.3e+02 7.4532330859 7.4532330698000004 0 7.45323305307.45323306997.45323310367.45323308167.45323308167.45323304447.45323306987.45323304447.45323306987.45323301747.45323312517.45323304677.45323303387.45323305557.45323310967.45323306987.45323310107.45323304447.45323301927.45323308387.45323303877.4532330598ATOM/regtest-pseudo/C-HF-q4-semi.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 5.7e-09 1.7e+02 7.4541227593 7.4541227738 0 7.45412273107.45412281467.45412276407.45412277387.45412277387.45412275027.45412279257.45412275027.45412279257.45412278567.45412276707.45412274317.45412280207.45412276367.45412273627.45412279257.45412277757.45412275027.45412277097.45412280997.45412276557.4541228111ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp 56 1.0e-06 1.2e-08 8.1e+01 7.3738760034 7.3738759817000004 0 7.37387603247.37387593647.37387601267.37387592247.37387592247.37387592387.37387598297.37387592387.37387598297.37387601167.37387589107.37387598547.37387592687.37387600667.37387597237.37387598297.37387598177.37387592387.37387601547.37387596047.37387597917.3738759981ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num.inp 56 1.0e-06 1.0e-08 9.7e+01 7.3738759652 7.3738759640999998 0 7.37387589977.37387600577.37387592707.37387596417.37387596417.37387599047.37387588827.37387599047.37387588827.37387593267.37387590717.37387594147.37387598307.37387601087.37387599237.37387588827.37387592797.37387599047.37387598197.37387598457.37387592337.3738759783ATOM/regtest-pseudo/C-rsPBE-q4-num.inp
ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp 56 1.0e-06 1.2e-08 8.6e+01 7.3738759429 7.3738759505999996 0 7.37387596997.37387592537.37387592487.37387595067.37387595067.37387591397.37387601107.37387591397.37387601107.37387594667.37387598267.37387595177.37387598847.37387603637.37387602677.37387601107.37387593587.37387591397.37387595917.37387596107.37387594417.3738759140ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835366124997 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.9237827359 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503802599998 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383365819996 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 1.7e-04 3.0e+01 21.5230740778 21.522969589700001 0 21.526563704921.522338997021.522969589721.522218528821.522218528821.525120039721.522688804321.525120039721.522688804321.523338758521.522160616921.523816160321.521893858421.523294274021.523556997821.522688804321.522706991721.525120039721.522602438721.526167932021.522338532321.5241507690ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 2.0e-05 2.5e+00 1463.8990228046 1463.9171672789 0 1463.94565861811463.90633216771463.88813616531463.93556774611463.93556774611463.91659466721463.92485867531463.91659466721463.92485867531463.91716727891463.91979183231463.91320407581463.93616584051463.91491267601463.92066428461463.92485867531463.93996339601463.91659466721463.89282693201463.91497982591463.91720310321463.9105188556ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 2.3e-07 1.8e+00 2.5428630897 2.5428630884999999 0 2.54286308852.54286316442.54286296502.54286338652.54286338652.54286295642.54286300632.54286295642.54286300632.54286250732.54286323912.54286353282.54286330612.54286345592.54286293052.54286300632.54286270722.54286295642.54286313462.54286309532.54286315312.5428629264ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/Li_NLCC.inp 61 1.0e-12 0.0e+00 1.0e+02 0.5527955347 0.55279553469999998 0 0.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.5527955347ATOM/regtest-pseudo/Li_NLCC.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 7.1e-10 1.4e+03 30.4819187720 30.4819187893 0 30.481918800830.481918782730.481918767730.481918805330.481918805330.481918789330.481918771930.481918789330.481918771930.481918783330.481918795430.481918786030.481918773030.481918796830.481918781130.481918771930.481918807330.481918789330.481918800130.481918783930.481918789330.4819188040ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 1.7e-07 5.8e+00 2055.4453718494 2055.4451963789002 0 2055.44555088112055.44517006452055.44535748132055.44537195932055.44537195932055.44519637892055.44512858812055.44519637892055.44512858812055.44546800462055.44523872582055.44519972472055.44521048352055.44529093632055.44510209542055.44512858812055.44508436832055.44519637892055.44517605032055.44518854812055.44523989922055.4452210239ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 4.3e-10 1.2e+06 0.9385713054E-01 0.093857165310000004 0 0.9385716530E-010.9385716532E-010.9385716530E-010.9385716531E-010.9385716531E-010.9385716533E-010.9385716534E-010.9385716533E-010.9385716534E-010.9385716531E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716534E-010.9385716530E-010.9385716533E-010.9385716534E-010.9385716531E-010.9385716534E-010.9385716535E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-debug/ch2o_t01.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t01.inp
DFTB/regtest-debug/ch2o_t02.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t02.inp
DFTB/regtest-debug/ch2o_t03.inp 86 1.0e-12 0.0e+00 1.0e+02 0.755534217819E+00 0.75553421781899999 0 0.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+00DFTB/regtest-debug/ch2o_t03.inp
DFTB/regtest-debug/ch2o_t04.inp 86 1.0e-12 0.0e+00 1.0e+02 0.718756134707E+00 0.71875613470699995 0 0.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+00DFTB/regtest-debug/ch2o_t04.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900092 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900092 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82072731467941 -5.8207273146794103 0 -5.82072731467941-5.82072731467941-5.82072731467941 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82159061359821 -5.8215906135982003 0 -5.82159061359820-5.82159061359821-5.82159061359820 -5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359821-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275335-5.81281420275335 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566685-8.55586246566686 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566686-8.55586246566686 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566686-8.55586246566686 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 1.4e-14 2.1e+00 -0.71042952969308004 -0.71042952969308004 0 -0.71042952969308-0.71042952969309-0.71042952969307 -0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008787 -131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008775-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008781-131.08636939008778-131.08636939008781-131.08636939008767DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 6.5e-16 4.0e+01 -131.07999691054360 -131.07999691054357 0 -131.07999691054354-131.07999691054357-131.07999691054351 -131.07999691054360-131.07999691054349-131.07999691054360-131.07999691054357-131.07999691054354-131.07999691054357-131.07999691054351-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054366-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054351-131.07999691054357-131.07999691054357DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 2.2e-16 4.0e+00 -131.07520911566399 -131.07520911566399 0 -131.07520911566397-131.07520911566402-131.07520911566397 -131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566402-131.07520911566402-131.07520911566397-131.07520911566399DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 8.7e-16 5.0e+00 -131.07520911521166 -131.07520911521175 0 -131.07520911521178-131.07520911521175-131.07520911521178 -131.07520911521175-131.07520911521178-131.07520911521175-131.07520911521169-131.07520911521169-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521183-131.07520911521175-131.07520911521175-131.07520911521169-131.07520911521175-131.07520911521178-131.07520911521163-131.07520911521175DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008787 -131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008775-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008781-131.08636939008778-131.08636939008781-131.08636939008767DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 2.2e-15 1.0e+00 -4.86560729572791 -4.8656072957279104 0 -4.86560729572791-4.86560729572791-4.86560729572791 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 8.8e-16 1.0e+01 -10.063582034753917 -10.06358203475393 0 -10.06358203475393-10.06358203475392-10.06358203475392 -10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611632954554 -4.0861163295455496 0 -4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611630192434 -4.0861163019243403 0 -4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08519715577319 -4.0851971557731899 0 -4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08612900850098 -4.08612900850098 0 -4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 1.0e-12 4.3e-16 1.0e+02 -32.67544573650541 -32.675445736505402 0 -32.67544573650540-32.67544573650539-32.67544573650540-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650541-32.67544573650541-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650539-32.67544573650541DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 1.0e-12 2.6e-15 1.0e+02 -4.08521550626912 -4.0852155062691198 0 -4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952945092 0.23499952945092001 0 0.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.23499952945092DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 1.0e-14 4.9e+03 -3.91584441338064 -3.9158444133806101 0 -3.91584441338065-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 1.4e-15 1.0e+00 -13.76936383448730 -13.76936383448731 0 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448730-13.76936383448729DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 6.5e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732555-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270597 0 -5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080944003 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 1.4e-14 2.2e+00 -5.75087369849484 -5.7508736984948996 0 -5.75087369849485-5.75087369849490-5.75087369849484-5.75087369849489-5.75087369849486-5.75087369849488-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849492-5.75087369849482-5.75087369849490-5.75087369849490-5.75087369849489-5.75087369849490-5.75087369849489-5.75087369849485-5.75087369849487DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 1.6e-14 3.8e+00 -5.75463063389089 -5.7546306338909696 0 -5.75463063389091-5.75463063389103-5.75463063389103-5.75463063389095-5.75463063389094-5.75463063389099-5.75463063389097-5.75463063389094-5.75463063389098-5.75463063389088-5.75463063389095-5.75463063389103-5.75463063389104-5.75463063389099-5.75463063389095-5.75463063389097-5.75463063389097-5.75463063389096-5.75463063389097-5.75463063389092-5.75463063389098-5.75463063389094DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 5.2e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657273-5.75817760657272-5.75817760657273-5.75817760657274-5.75817760657269-5.75817760657270-5.75817760657270-5.75817760657269-5.75817760657272-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657273-5.75817760657272-5.75817760657270-5.75817760657270-5.75817760657269-5.75817760657270-5.75817760657272-5.75817760657270-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 3.5e-15 1.0e+00 -5.60300975790435 -5.6030097579043598 0 -5.60300975790436-5.60300975790436-5.60300975790437-5.60300975790436-5.60300975790436-5.60300975790436-5.60300975790437-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790436-5.60300975790437-5.60300975790437-5.60300975790435-5.60300975790437-5.60300975790436-5.60300975790435-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.74238713882779 -5.7423871388277901 0 -5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882778DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.71482283252281 -5.7148228325228096 0 -5.71482283252281-5.71482283252282-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607777-5.72519022607779-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.7508739175153698 0 -5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75463073188988 -5.7546307318898799 0 -5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 3.5e-15 1.0e+05 -130.55701170331295 -130.55701160134805 0 -130.55701160134805-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134765-130.55701160134777-130.55701160134765-130.55701160134808-130.55701160134808-130.55701160134808-130.55701160134768-130.55701160134805-130.55701160134799-130.55701160134799-130.55701160134760DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 1.1e-15 3.0e+05 -130.54671457542995 -130.54671457543 0 -130.54671457543000-130.54671457543000-130.54671457543000-130.54671457543000-130.54671457543000-130.54671457543006-130.54671457543003-130.54671457542992-130.54671457542995-130.54671457542986-130.54671457542986-130.54671457542989-130.54671457542989-130.54671457542989-130.54671457543003-130.54671457543003-130.54671457543003-130.54671457542997-130.54671457543000-130.54671457543003-130.54671457543003-130.54671457542997DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 1.1e-15 1.0e+06 -130.53135429262704 -130.53135445145833 0 -130.53135445145824-130.53135445145833-130.53135445145833-130.53135445145824-130.53135445145841-130.53135445145836-130.53135445145833-130.53135445145824-130.53135445145836-130.53135445145836-130.53135445145838-130.53135445145838-130.53135445145841-130.53135445145841-130.53135445145818-130.53135445145833-130.53135445145833-130.53135445145830-130.53135445145827-130.53135445145833-130.53135445145836-130.53135445145836DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 1.5e-15 1.0e+05 -130.55701202522684 -130.55701202522692 0 -130.55701202522692-130.55701202522695-130.55701202522692-130.55701202522698-130.55701202522698-130.55701202522698-130.55701202522698-130.55701202522681-130.55701202522678-130.55701202522673-130.55701202522678-130.55701202522681-130.55701202522681-130.55701202522678-130.55701202522698-130.55701202522698-130.55701202522698-130.55701202522681-130.55701202522701-130.55701202522701-130.55701202522701-130.55701202522687DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 3.5e-15 1.0e+05 -130.55701170331295 -130.55701160134805 0 -130.55701160134805-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134765-130.55701160134777-130.55701160134765-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134768-130.55701160134805-130.55701160134799-130.55701160134799-130.55701160134760DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.2e-15 4.0e+05 -131.25337238175840 -131.25337252595801 0 -131.25337252595801-131.25337252595818-131.25337252595790-131.25337252595810-131.25337252595807-131.25337252595827-131.25337252595796-131.25337252595773-131.25337252595787-131.25337252595796-131.25337252595793-131.25337252595773-131.25337252595827-131.25337252595827-131.25337252595801-131.25337252595796-131.25337252595796-131.25337252595779-131.25337252595813-131.25337252595810-131.25337252595796-131.25337252595804DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 8.7e-16 1.0e+06 -131.26536755467674 -131.26536755467669 0 -131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467671-131.26536755467680-131.26536755467671-131.26536755467663-131.26536755467669-131.26536755467669-131.26536755467671-131.26536755467669-131.26536755467666-131.26536755467666-131.26536755467669-131.26536755467671-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467657-131.26536755467671DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 1.1e-15 4.0e+05 -130.77763673429416 -130.77763634728416 0 -130.77763634728421-130.77763634728419-130.77763634728427-130.77763634728424-130.77763634728427-130.77763634728416-130.77763634728424-130.77763634728407-130.77763634728410-130.77763634728407-130.77763634728402-130.77763634728410-130.77763634728402-130.77763634728404-130.77763634728424-130.77763634728424-130.77763634728424-130.77763634728407-130.77763634728424-130.77763634728424-130.77763634728410-130.77763634728410DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 8.6e-16 8.0e+05 -131.68099550861825 -131.68099550861831 0 -131.68099550861831-131.68099550861831-131.68099550861825-131.68099550861834-131.68099550861831-131.68099550861834-131.68099550861831-131.68099550861825-131.68099550861820-131.68099550861820-131.68099550861820-131.68099550861822-131.68099550861820-131.68099550861831-131.68099550861834-131.68099550861831-131.68099550861831-131.68099550861828-131.68099550861831-131.68099550861825-131.68099550861839-131.68099550861825DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 1.1e-15 8.0e+05 -131.33465894123017 -131.3346589412302 0 -131.33465894123029-131.33465894123029-131.33465894123017-131.33465894123023-131.33465894123023-131.33465894123026-131.33465894123020-131.33465894123017-131.33465894123012-131.33465894123020-131.33465894123017-131.33465894123012-131.33465894123015-131.33465894123006-131.33465894123020-131.33465894123020-131.33465894123020-131.33465894123015-131.33465894123026-131.33465894123026-131.33465894123020-131.33465894123017DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485652-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485649-130.41378131485649-130.41378131485649-130.41378131485675-130.41378131485649-130.41378131485655-130.41378131485664-130.41378131485675DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 2.0e-15 3.0e+05 -130.55609410509899 -130.55609411129305 0 -130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129308-130.55609411129299-130.55609411129331-130.55609411129313-130.55609411129305-130.55609411129313-130.55609411129308-130.55609411129313-130.55609411129305-130.55609411129305-130.55609411129299-130.55609411129299-130.55609411129311-130.55609411129299-130.55609411129302-130.55609411129296-130.55609411129311DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485652-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485646-130.41378131485649-130.41378131485649-130.41378131485675-130.41378131485649-130.41378131485655-130.41378131485664-130.41378131485675DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.75835628011220 -130.75835613183929 0 -130.75835613183929-130.75835613183921-130.75835613183929-130.75835613183926-130.75835613183929-130.75835613183929-130.75835613183924-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183949-130.75835613183921-130.75835613183924-130.75835613183924-130.75835613183949-130.75835613183924-130.75835613183929-130.75835613183938-130.75835613183949DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 8.7e-16 3.0e+05 -130.76542980403056 -130.76542984866683 0 -130.76542984866683-130.76542984866680-130.76542984866683-130.76542984866686-130.76542984866683-130.76542984866680-130.76542984866686-130.76542984866680-130.76542984866683-130.76542984866683-130.76542984866688-130.76542984866683-130.76542984866686-130.76542984866680-130.76542984866680-130.76542984866686-130.76542984866686-130.76542984866683-130.76542984866686-130.76542984866683-130.76542984866671-130.76542984866680DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587385DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 1.7e-15 5.0e+05 -130.43511524831297 -130.435115249685 0 -130.43511524968503-130.43511524968494-130.43511524968508-130.43511524968505-130.43511524968500-130.43511524968508-130.43511524968500-130.43511524968486-130.43511524968488-130.43511524968491-130.43511524968486-130.43511524968486-130.43511524968483-130.43511524968491-130.43511524968503-130.43511524968500-130.43511524968500-130.43511524968477-130.43511524968500-130.43511524968505-130.43511524968514-130.43511524968488DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.06552855730937 -4.0655285573093698 0 -4.06552855730936-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 1.4e-14 2.9e+00 -5.75878702495205 -5.7587870249520998 0 -5.75878702495206-5.75878702495211-5.75878702495204-5.75878702495210-5.75878702495209-5.75878702495209-5.75878702495210-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495202-5.75878702495210-5.75878702495210-5.75878702495211-5.75878702495210-5.75878702495211-5.75878702495208-5.75878702495208DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392664500002 0 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970800004 0 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.14137181196 0 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.183162315 0 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890199997 0 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.41706633417099997 0 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402447999999 0 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492949900001 0 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.08299222629 0 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181169600001 0 0.639901811696E-020.639901811696E-020.639901811696E-02 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106377699999 0 0.183201063777E-010.183201063777E-010.183201063777E-01 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.042787124304000002 0 0.427871243040E-010.427871243040E-010.427871243040E-01 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.0118778830725 0 0.118778830725E-010.118778830725E-010.118778830725E-01 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340700002 0 0.295925973407E-020.295925973407E-020.295925973407E-02 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-02 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672622400001 0 0.280676726224E-020.280676726224E-020.280676726224E-02 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243991600001 0 0.906352439916E-020.906352439916E-020.906352439916E-02 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455049800007 0 0.801094550498E-020.801094550498E-020.801094550498E-02 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653028800002 0 0.268336530288E-020.268336530288E-020.268336530288E-02 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101885400004 0 0.938701018854E+000.938701018854E+000.938701018854E+00 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 7.5e-12 4.0e+00 0.400621469680E+03 400.62146967899997 0 0.400621469680E+030.400621469682E+030.400621469680E+03 0.400621469679E+030.400621469680E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469682E+030.400621469679E+030.400621469680E+030.400621469680E+030.400621469679E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 5.1e-12 5.9e+00 0.393987889378E+03 393.98788937799998 0 0.393987889378E+030.393987889380E+030.393987889378E+03 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889380E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311736799999 0 0.465913117368E-010.465913117368E-010.465913117368E-01 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.03614456435 0 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891018700001 0 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.0263837188 0 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.04188113936 0 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611636700004 0 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914286599999 0 0.152799142866E+000.152799142866E+000.152799142866E+00 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.04188113933 0 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155385499999 0 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 5.3e-11 1.9e+01 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181240E-020.300193181240E-02 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181224E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.0031286159 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783008 0 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.79512460146 0 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.10790662421 0 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466637500001 0 0.247694666375E-020.247694666375E-020.247694666375E-02 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.000146091283588 0 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 2.6e-12 1.1e+00 0.757996144597E-04 7.5799614459800001e-05 0 0.757996144597E-040.757996144598E-040.757996144596E-04 0.757996144599E-040.757996144597E-040.757996144598E-040.757996144596E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144598E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902172499999 0 0.326709021725E-020.326709021725E-020.326709021725E-02 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 0.0000003426449490.0000003426449490.000000342644949 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.016349647995117 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0322667243 -0.032266724300000001 0 -0.0322667243-0.0322667243-0.0322667243 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.000237442973528 0 0.0002374429735280.0002374429735280.000237442973528 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116177499996 0 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 1.4e-14 1.5e+00 -1.2447346538555231 -1.2447346538555191 0 -1.244734653855519-1.244734653855519-1.244734653855519 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855524-1.244734653855536Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 3.5e-14 5.8e+00 -1.2459294877174329 -1.2459294877174469 0 -1.245929487717433-1.245929487717461-1.245929487717433 -1.245929487717476-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717490-1.245929487717490-1.245929487717490-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717405-1.245929487717447Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 2.3e-15 1.0e+00 -0.425959838400946 -0.42595983840094598 0 -0.425959838400947-0.425959838400946-0.425959838400947 -0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.02316361253703 0 -1.023163612537030-1.023163612537030-1.023163612537030 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.9e-15 3.0e+00 -1.023163702783028 -1.023163702783028 0 -1.023163702783028-1.023163702783028-1.023163702783028 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783029-1.023163702783034Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 3.2e-13 6.3e+00 -1.084720514104845 -1.084720514104959 0 -1.084720514104731-1.084720514105015-1.084720514104731 -1.084720514105015-1.084720514104731-1.084720514104959-1.084720514104788-1.084720514105072-1.084720514105072-1.084720514105129-1.084720514105129-1.084720514105300-1.084720514105243-1.084720514104959-1.084720514104959-1.084720514104959-1.084720514104788-1.084720514104959-1.084720514104731-1.084720514104617-1.084720514105129Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114008436802 0 -0.448601140084368-0.448601140084368-0.448601140084368 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 7.9e-14 1.0e+00 -0.44554830102055099 -0.44554830102056903 0 -0.445548301020569-0.445548301020569-0.445548301020569 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020551-0.445548301020534Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 2.2e-15 1.0e+00 -0.448621623307337 -0.44862162330733701 0 -0.448621623307337-0.448621623307337-0.448621623307337 -0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
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Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 6.5e-16 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006882.733060249900690 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.733060249900690Fist/regtest-1-3/multipole_charge3.inp
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Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707584016003 0 -0.075070707584016-0.075070707584016-0.075070707584016 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611498001995 0 -0.075069611498002-0.075069611498002-0.075069611498002 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588952921 0 -0.010818588952921-0.010818588952921-0.010818588952921 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426124670001 0 -0.002019442612467-0.002019442612467-0.002019442612467 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.0010053957720779999 0 -0.001005395772078-0.001005395772078-0.001005395772078 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 8.8e-15 1.0e+00 0.11389003560341 0.11389003560341 0 0.1138900356034100.1138900356034100.113890035603410 0.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.113890035603409Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.04640393141 0 -0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 0.0e+00 1.0e+12 0.0000000140 1.4e-08 0 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 2.8e-03 2.2e+00 3.6300000000000001e-08 3.6300000000000001e-08 0 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 0.0e+00 4.0e+11 5.1399999999999997e-08 5.1399999999999997e-08 0 0.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.0000000514Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-14 0.0e+00 1.0e+00 0.0000000017 1.6999999999999999e-09 0 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 4.4e-14 2.0e+00 0.045112873818485999 0.045112873818485999 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184840.045112873818487Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp 11 4.0e-13 2.7e-13 1.5e+00 -2.0682219291060728 -2.068221929106187 0 -2.068221929106016-2.068221929106073-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929106130-2.068221929106130-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929105619-2.068221929106187Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0e+00 6.0e+11 0.0000000326 3.2600000000000001e-08 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 2.6e-15 1.0e+00 -0.386352316921446 -0.386352316921446 0 -0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 7.8e-15 1.0e+00 -0.386351982869722 -0.386351982869722 0 -0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869725-0.386351982869721Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 1.7e-13 3.6e+00 -0.38754686934573401 -0.387546869345748 0 -0.387546869345726-0.387546869345741-0.387546869345726-0.387546869345762-0.387546869345762-0.387546869345726-0.387546869345776-0.387546869345734-0.387546869345762-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345769-0.387546869345776-0.387546869345776-0.387546869345776-0.387546869345734-0.387546869345776-0.387546869345726-0.387546869345684-0.387546869345748Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0e+00 1.0e+14 0.0000000107 1.07e-08 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
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Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 1.9e-14 2.1e+00 -0.964925621217121 -0.964925621217121 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
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Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 0.0e+00 7.0e+11 5.7900000000000002e-08 5.7900000000000002e-08 0 0.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.0000000579Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
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Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039649743280699998 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_no_array_pme.inp
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Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 0.0e+00 2.0e+03 -0.286918916536E+00 -0.28691891653599999 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
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Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.189300330270E-03 -0.00018930033027000001 0 -0.189300330270E-03-0.189300330270E-03-0.189300330270E-03 -0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442123700002 0 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991146700001 0 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.6982914564 0 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845577600001 0 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.7676373113 0 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806911799999 0 0.239548069118E-010.239548069118E-010.239548069118E-01 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-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 2.2e-11 9.2e+00 0.0064611945330999999 0.0064611945329599999 0 0.646119453310E-020.646119453295E-020.646119453310E-02 0.646119453294E-020.646119453310E-020.646119453297E-020.646119453298E-020.646119453293E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453297E-020.646119453297E-020.646119453300E-020.646119453297E-020.646119453310E-020.646119453296E-020.646119453294E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 3.9e-12 2.1e+00 0.256487807803E-02 0.00256487807803 0 0.256487807803E-020.256487807803E-020.256487807803E-02 0.256487807803E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 6.5e-12 1.5e+00 0.015294452581499999 0.015294452581399999 0 0.152944525815E-010.152944525815E-010.152944525815E-01 0.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631007999998 0 0.419276310080E-020.419276310080E-020.419276310080E-02 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628450100002 0 0.434526284501E-020.434526284501E-020.434526284501E-02 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719600003 0 0.654998307196E-030.654998307196E-030.654998307196E-03 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807608299998 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
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Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288828600004 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461754099999 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668994500003 0 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365097800002 0 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163530100001 0 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187405399998 0 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106841000002 0 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739771000001 0 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 4.6e-12 2.2e+00 -0.215250233163E-04 -2.15250233163e-05 0 -0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.00113616767819 0 0.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-02Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.00270339895452 0 0.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-02Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.0054902773209900002 0 0.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-02Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218641199999 0 -0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027022900004 0 -0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140235299999 0 -0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652447000004 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 2.1e-07 9.6e+02 -0.1961397953 -0.19613978600000001 0 -0.1961397951-0.1961397734-0.1961397902-0.1961397860-0.1961397810-0.1961398027-0.1961397766-0.1961397779-0.1961398103-0.1961398189-0.1961398268-0.1961398122-0.1961397954-0.1961398111-0.1961397746-0.1961397775-0.1961397734-0.1961397852-0.1961397797-0.1961397942-0.1961397926-0.1961397706Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.6e-05 4.9e+00 -0.19517552769999999 -0.195175556 0 -0.1951723917-0.1951755675-0.1951755503-0.1951755560-0.1951755592-0.1951724746-0.1951755620-0.1951755577-0.1951724495-0.1951755560-0.1951725906-0.1951726664-0.1951726125-0.1951725847-0.1951755723-0.1951755618-0.1951755582-0.1951755514-0.1951755588-0.1951755507-0.1951723595-0.1951755625Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996014 0 0.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-02Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.321706670827 0 -0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548901 0 0.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-02Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.000337730329915 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 4.5e-12 1.8e+02 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660599E-020.444220660597E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299490099996 0 -0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.433855168086 0 0.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+00Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0119785072 0.0119785072 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130896100001 0 -0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680500001 0 -0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595530800001 0 -0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590252700004 0 -0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590969899996 0 -0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380682999999 0 -0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950937600001 0 -0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 4.0e-09 1.0e+00 -1.68009364663 -1.6800936466 1 -0.168009364820E+01-0.168009365334E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364973E+01-0.168009364660E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 4.4e-09 1.8e+00 -1.68087079556 -1.6808707952299999 0 -0.168087079778E+01-0.168087080261E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079968E+01-0.168087079523E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.13809394398007099 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 0.0e+00 1.0e+00 3.217393655177664 3.2173936551776641 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 0.0e+00 1.0e+00 2.580760859555949 2.5807608595559488 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.0153983716098 0 -0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.030606737356600001 0 -0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 1.4e-12 2.1e+00 0.705966204146E-03 0.00070596620414499999 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204146E-030.705966204145E-03Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.0012567195124500001 0 0.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-02Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083133500002 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-02Fist/regtest-12/water_3_dist_inter.inp
Fist/regtest-12/water_3_dist_inter2.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.00015041643107799999 -0.00015041643107799999 0 -0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629578800001 0 0.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-02Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 6.9e-12 1.0e+00 -0.145189973904E-03 -0.00014518997390299999 0 -0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.0038566181033000001 0 0.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-02Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240800001 0 -0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.0011344775683 0 0.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-02Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 1.1e-09 1.8e+00 -6.4367113013499999 -6.43671130284 0 -0.643671130135E+01-0.643671130988E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130898E+01-0.643671130284E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.344430914415782 0 1.3444309144157821.3444309144157821.344430914415782 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886709969301 0 1.3511886709969301.3511886709969301.351188670996930 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721198355301 0 -0.323317211983553-0.323317211983553-0.323317211983553 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.036554090374404997 0 0.0365540903744050.0365540903744050.036554090374405 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879801888003 0 0.0505048798018880.0505048798018880.050504879801888 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.176219641248E+02 -17.621964124800002 0 -0.176219641248E+02-0.176219641248E+02-0.176219641248E+02 -0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286209000002 0 -2.7222286209-2.7222286209-2.7222286209 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.750198649929873 1.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 6.8e-16 1.0e+00 1.313453412771051 1.313453412771052 0 1.3134534127710511.3134534127710521.313453412771051 1.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.750198649929873 1.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.750198649929873 1.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.015367750775911 0 0.0153677507759110.0153677507759110.015367750775911 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226203899999 0 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225134300001 0 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 1.2e-11 1.7e+00 -0.170320310331E+00 -0.17032031033299999 0 -0.170320310331E+00-0.170320310333E+00-0.170320310331E+00 -0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310331E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237555799999 0 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.174623742212 0 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.11636536623e-07 0 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.808816509404E+00 0.80881650940399996 0 0.808816509404E+000.808816509404E+000.808816509404E+00 0.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 0.0e+00 1.0e+00 3.691532536434223 3.6915325364342229 0 3.6915325364342233.6915325364342233.691532536434223 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.00353494165664 0 0.0035349416566400.0035349416566400.003534941656640 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 8.3e-16 1.0e+00 17.200199874623529 17.200199874623525 0 17.20019987462352917.20019987462352917.200199874623525 17.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462351817.200199874623515Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294573800003 0 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694615199999 0 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.00465541396806 0 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.00466434098306 0 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565791900001 0 0.260815657919E-020.260815657919E-020.260815657919E-02 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 5.2e-12 1.9e+00 -0.000190599068492 -0.000190599068492 0 -0.190599068492E-03-0.190599068492E-03-0.190599068492E-03 -0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068491E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905564000001 0 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009315100004 0 0.980940093151E-020.980940093151E-020.980940093151E-02 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 5.7e-11 3.5e+00 -0.0075284445289499997 -0.0075284445289300001 0 -0.752844452905E-02-0.752844452850E-02-0.752844452915E-02 -0.752844452888E-02-0.752844452884E-02-0.752844452904E-02-0.752844452860E-02-0.752844452862E-02-0.752844452866E-02-0.752844452903E-02-0.752844452914E-02-0.752844452901E-02-0.752844452894E-02-0.752844452914E-02-0.752844452891E-02-0.752844452893E-02-0.752844452933E-02-0.752844452895E-02-0.752844452883E-02-0.752844452889E-02-0.752844452871E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 2.7e-10 2.9e+00 -0.0087614863493099999 -0.0087614863499899994 0 -0.876148635054E-02-0.876148635230E-02-0.876148634817E-02 -0.876148634980E-02-0.876148634947E-02-0.876148635008E-02-0.876148634803E-02-0.876148635237E-02-0.876148635086E-02-0.876148634990E-02-0.876148635004E-02-0.876148634867E-02-0.876148634976E-02-0.876148634880E-02-0.876148635065E-02-0.876148635027E-02-0.876148634759E-02-0.876148635008E-02-0.876148634830E-02-0.876148635026E-02-0.876148634999E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 4.1e-12 2.5e+00 -0.0098079474489199993 -0.0098079474489100003 0 -0.980794744889E-02-0.980794744887E-02-0.980794744894E-02 -0.980794744891E-02-0.980794744892E-02-0.980794744894E-02-0.980794744893E-02-0.980794744889E-02-0.980794744889E-02-0.980794744890E-02-0.980794744890E-02-0.980794744894E-02-0.980794744893E-02-0.980794744894E-02-0.980794744889E-02-0.980794744893E-02-0.980794744894E-02-0.980794744891E-02-0.980794744895E-02-0.980794744889E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 2.4e-12 4.1e+00 -0.827793953456E-02 -0.0082779395345600002 0 -0.827793953455E-02-0.827793953457E-02-0.827793953455E-02 -0.827793953456E-02-0.827793953458E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953457E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953457E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 4.1e-12 2.4e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933343E-02-0.975271933345E-02-0.975271933342E-02 -0.975271933342E-02-0.975271933340E-02-0.975271933342E-02-0.975271933338E-02-0.975271933342E-02-0.975271933343E-02-0.975271933344E-02-0.975271933343E-02-0.975271933342E-02-0.975271933341E-02-0.975271933342E-02-0.975271933343E-02-0.975271933341E-02-0.975271933340E-02-0.975271933340E-02-0.975271933342E-02-0.975271933343E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490569500001 0 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655256300003 0 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916286200005 0 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338180999996 0 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129400001 0 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319846799998 0 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388539199998 0 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 1.2e-12 4.0e+00 -8.0220274432699995E-05 -8.0220274432600005e-05 0 -0.802202744327E-04-0.802202744327E-04-0.802202744326E-04 -0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422264799999 0 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970100002 0 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955401100005 0 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 1.7e-12 1.8e+00 -0.58993480332299997 -0.58993480332299997 0 -0.589934803323E+00-0.589934803323E+00-0.589934803323E+00 -0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.595881653299 0 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302688800002 0 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393580400002 0 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.7e-03 1.5e+00 1.9802000000000001e-06 1.9784e-06 0 0.00000197840.00000197820.0000019783 0.00000197820.00000197810.00000197840.00000198180.00000198350.00000198320.00000198370.00000198330.00000198380.00000198370.00000197820.00000197830.00000197820.00000198180.00000197800.00000197810.00000197990.0000019824Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 0.000001570.000001570.00000157 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 1.1e-15 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533377-0.917699614533378 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962242499999 0 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+02 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+02 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 9.3e-10 1.1e+00 -7.7442661855899999 -7.74426618721 0 -0.774426618559E+01-0.774426618003E+01-0.774426618559E+01 -0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618698E+01-0.774426618721E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 4.0e-10 2.3e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999475E+01-0.642809999235E+01 -0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999719E+01-0.642809999464E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.9e-06 1.0e+03 -0.3582893449 -0.3565450054 0 -0.3565466437-0.3565467611-0.3565466437-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565438606-0.3565450054Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187527999995 0 -0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380700005 0 -0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 9.1e-02 1.1e-13 -0.1090707150 -0.109070715 1 -0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1190186540Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300854 -0.1185300854 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732794100001 0 -0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855427200002 0 -0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.494799779 0 -0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260800975099 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499182000004 0 -0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783658499997 0 -0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611086518001 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 2.935980450547099 2.935980450547099 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557124380005 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.0112600280917 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903468200002 0 -0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.612567635316 -0.612567635316 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660699998 0 -0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.61256754941299996 -0.61256754941299996 0 -0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246004299999 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497103399999 0 -0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402252400001 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.5520435455 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276716799999 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685787500001 0 -0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090807800003 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.5e-02 2.0e+00 0.00104137484729 0.0010311781176199999 0 0.104312613924E-020.104263045988E-020.104312613924E-020.103117811762E-020.103117811762E-020.104312613924E-020.103117811762E-020.104312613924E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.104348759338E-020.103117811762E-020.104312613924E-020.104696205643E-020.103330417345E-02Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800799999 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.000200251478411 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 4.3e-12 2.1e+00 0.232271778520E-03 0.00023227177852 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-03Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 1.3e-12 2.3e+00 0.769155421056E-03 0.00076915542105499999 0 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421056E-030.769155421055E-03Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159573400001 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.16122823967300001 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995563300001 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744511900002 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170861E-030.800426170864E-03Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170861E-030.800426170864E-03Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 6.1e-12 1.6e+01 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133119E-030.813931133124E-03Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 3.7e-12 2.7e+01 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133122E-030.813931133125E-03Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310837E-020.646389310857E-02Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668072E-020.646562668092E-02Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 3.2e-11 2.2e+01 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876291E-010.124972876295E-01Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 3.4e-11 2.3e+01 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065248E-020.877162065278E-02Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 7.0e-11 5.7e+01 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688834E-020.171895688846E-02Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 1.1e-11 2.7e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868472E-010.176743868470E-01Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 1.1e-10 2.7e+01 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972490E-020.392783972534E-02Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469051600001 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217452499999 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 4.2e-16 7.0e+04 -25.423499443424980 -25.423499443424973 0 -25.423499443424980-25.423499443424973-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424980-25.423499443424973-25.423499443424976-25.423499443424976-25.423499443424973-25.423499443424973-25.423499443424983-25.423499443424983-25.423499443424980-25.423499443424973-25.423499443424980-25.423499443424969-25.423499443424976-25.423499443424969-25.423499443424980-25.423499443424969-25.423499443424973Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420100001 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912402300003 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.103662033913 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822600100003 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 1.0e-12 3.8e+00 0.0095586840152099995 0.0095586840152099995 0 0.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-02Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716694000001 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 1.7e-10 4.1e+00 0.014663352649999999 0.014663352649999999 0 0.146633526500E-010.146633526475E-010.146633526518E-010.146633526518E-010.146633526497E-010.146633526513E-010.146633526489E-010.146633526502E-010.146633526506E-010.146633526501E-010.146633526483E-010.146633526491E-010.146633526491E-010.146633526492E-010.146633526521E-010.146633526489E-010.146633526489E-010.146633526513E-010.146633526489E-010.146633526519E-010.146633526515E-010.146633526488E-01Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 0.276479131856E-02 0.0027647913185599999 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437219000002 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 2.9e-12 2.1e+00 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306924E-01Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 3.4e-06 2.9e+02 1503.8296069999999 1503.8281910000001 0 1503.8281911503.8312451503.8320251503.8290141503.8298771503.8257361503.8289681503.8273451503.8306981503.8280531503.8286381503.8243261503.8270231503.8257221503.8303981503.8230241503.8284971503.8279691503.8286961503.8276911503.8324351503.827796Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 6.4e-09 3.1e+00 1721.1518249999999 1721.1518289999999 0 1721.1518291721.1518221721.1518201721.1518281721.1518261721.1518361721.1518271721.1518311721.1518241721.1518301721.1518281721.1518381721.1518321721.1518341721.1518241721.1518401721.1518291721.1518301721.1518271721.1518291721.1518191721.151829Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.154489 1434.154489 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504999 1720.504999 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.156631 1434.1566310000001 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504985 1720.504985 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.506967 1720.506967 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 0.005710 0.0057099999999999998 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 0.0e+00 1.0e+00 -37.593284 -37.593283999999997 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_md_vib_init.inp 70 1.0e-01 1.0e-02 9.8e+00 165.644 165.64400000000001 0 165.644165.644165.644165.644165.644167.336165.644167.336165.644165.644165.644165.644165.644165.644165.644165.644165.644167.336165.644165.644165.644165.644Fist/regtest-5-vib/wat_md_vib_init.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573611100001 0 -0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.0398739829 0 0.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+02Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168188099999 0 -0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 0.0e+00 2.0e+03 -123.302841454 -123.302841454 0 -0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.0e+00 4.0e+03 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995417000001 0 -0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490500001 0 0.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+00Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794986800003 0 -0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 9.1e-12 1.1e+01 0.21873884825500001 0.21873884825699999 0 0.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278615800002 0 -0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.767 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 0.0e+00 1.0e+12 443.013 443.01299999999998 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183700943310E-02 0.0018370094331 0 0.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-02Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.0111390529409 0 -0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561168100003 0 -0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337906100001 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396552699999 0 -0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.6877513078599999 0 -0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794484600001 0 -0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937361699998 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849400002 0 -0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668072E-020.646562668092E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 1.1e-11 2.7e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868472E-010.176743868470E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.0559829150856 0 -0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01Fist/regtest-6/siepmann_sprik_O.inp
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Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262339799997 0 -0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.0138487875314 0 -0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389056300002 0 -0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.000123695356882 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681704499999 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.396688628991E-02 0.0039668862899099998 0 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 0.367836190353E-03 0.00036783619035299998 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 1111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.774510363915E+02 -77.451036391499997 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996356-77.461096471996299-77.461096471996314-77.461096471996328-77.461096471996328-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996470-77.461096471996399-77.461096471996441-77.461096471996399-77.461096471996413-77.461096471996342-77.461096471996328-77.461096471996342-77.461096471996342-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471995660-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996328-77.461096471996314-77.461096471996328-77.461096471996328-77.461096471996314-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996456-77.461096471996470-77.461096471996399-77.461096471996385-77.461096471996427-77.461096471996356-77.461096471996328-77.461096471996356-77.461096471996342-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471995660-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.461096471996385 -77.461096471996413 0 -77.461096471996427-77.461096471996413-77.461096471996413-77.461096471996413-77.461096471996413-77.461096471996385-77.461096471996399-77.461096471996385-77.461096471996413-77.461096471996413-77.461096471996441-77.461096471996413-77.461096471996441-77.461096471996385-77.461096471996356-77.461096471996413-77.461096471996413-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 8.3e-15 1.0e+00 -77.461096471996257 -77.461096471996285 0 -77.461096471996285-77.461096471996242-77.461096471996257-77.461096471996271-77.461096471996257-77.461096471996242-77.461096471996285-77.461096471996385-77.461096471996456-77.461096471996356-77.461096471996399-77.461096471996413-77.461096471996441-77.461096471996413-77.461096471996271-77.461096471996271-77.461096471996257-77.461096471996385-77.461096471996242-77.461096471996242-77.461096471995646-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 3.2e-14 1.3e+00 -77.461096482422832 -77.461096482422832 0 -77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420388-77.461096482420388-77.461096482420373-77.461096482420388-77.461096482420359-77.461096482420359-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482424367-77.461096482420359Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
Fist/regtest-7-1/UO2-4x4x4-autofit.inp 11 1.0e-12 5.6e-13 1.8e+00 -948.24095020004961 -948.24095020001141 0 -948.240950200018233-948.240950199938197-948.240950200011412-948.240950199990948-948.240950199994586-948.240950199940926-948.240950199947747-948.240950200144653-948.240950200539373-948.240950200102361-948.240950200493444-948.240950200472525-948.240950199991858-948.240950200227417-948.240950200012321-948.240950199980489-948.240950199980034-948.240950200039606-948.240950200015050-948.240950199941381-948.240950199975032-948.240950200109637Fist/regtest-7-1/UO2-4x4x4-autofit.inp
Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.5e+00 6.6e-01 4.6877e-06 2.4837e-06 9 0.00000237030.00000228550.00000236090.00000225720.00000227610.00000248370.00000225720.00001371320.00001368560.00001345020.00001332830.00001312280.00001367650.00001365680.00000223820.00000247350.00000218190.00001371320.00000247430.00000248370.00000480110.0000137039Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
Fist/regtest-7-1/uo2_nvt-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148187064345E+02 -14.818706434499999 0 -0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02Fist/regtest-7-1/uo2_nvt-1.inp
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Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.400382176035E+00 -0.40038217603499998 0 -0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00Fist/regtest-7-1/uo2_nvt_0.inp
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Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512674801E+03 -118.512674801 0 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03Fist/regtest-7-1/uo2_shell_npe_3.inp
Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512945670E+03 -118.51294566999999 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118481755547E+03 -118.48175554700001 0 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327382399999 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480543474E+03 -118.480543474 0 -0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118068236454E+03 -118.068236454 0 -0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118500766505E+03 -118.500766505 0 -0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.264970082 0 -0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.998080269 0 -0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.479980258 0 -0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.47460175000001 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.520798627 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.497693908 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.466826928839851 -118.46682692883985 0 -118.466826928839907-118.466826928839765-118.466826928839851-118.466826928839907-118.466826928839851-118.466826928839907-118.466826928839851-118.466826928839765-118.466826928839879-118.466826928839822-118.466826928839765-118.466826928839822-118.466826928839765-118.466826928839765-118.466826928839907-118.466826928839851-118.466826928839851-118.466826928839708-118.466826928839907-118.466826928839907-118.466826928839794-118.466826928839708Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.436664461699593 -118.43666446169954 0 -118.436664461699536-118.436664461699536-118.436664461699536-118.436664461699536-118.436664461699593-118.436664461699706-118.436664461699593-118.436664461699365-118.436664461699252-118.436664461699309-118.436664461699422-118.436664461699365-118.436664461699479-118.436664461699252-118.436664461699479-118.436664461699593-118.436664461699593-118.436664461699365-118.436664461699650-118.436664461699650-118.436664461699621-118.436664461699252Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp 11 1.0e-14 1.7e-15 1.0e+00 -118.419916184934948 -118.41991618493495 0 -118.419916184934948-118.419916184934948-118.419916184934948-118.419916184935062-118.419916184935005-118.419916184934948-118.419916184934948-118.419916184934863-118.419916184934863-118.419916184934863-118.419916184934806-118.419916184934749-118.419916184934806-118.419916184934806-118.419916184934948-118.419916184935005-118.419916184934948-118.419916184934806-118.419916184934948-118.419916184934948-118.419916184935005-118.419916184934976Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp 11 9.0e-10 4.7e-10 1.9e+00 -118.42118409576369 -118.42118413735881 0 -118.421184137358978-118.421184137358864-118.421184137358864-118.421184137358864-118.421184137358864-118.421184137358807-118.421184137358921-118.421184095763522-118.421184095763579-118.421184095763635-118.421184095763692-118.421184095763579-118.421184095763635-118.421184095763749-118.421184137358864-118.421184137358864-118.421184137358864-118.421184095763579-118.421184137358750-118.421184137358807-118.421184081165109-118.421184095763635Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp 11 3.0e-09 6.6e-10 4.5e+00 -118.43760091155949 -118.43760096278811 0 -118.437600962788167-118.437600962788110-118.437600962788110-118.437600962788167-118.437600962788224-118.437600962788053-118.437600962788167-118.437600911559485-118.437600911559429-118.437600911559372-118.437600911559315-118.437600911559258-118.437600911559372-118.437600911559258-118.437600962788110-118.437600962788224-118.437600962788167-118.437600911559485-118.437600962788110-118.437600962788110-118.437600884522794-118.437600911559485Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp 11 4.0e-09 2.2e-09 1.8e+00 -118.4369699187377 -118.4369699187377 0 -118.436969918737702-118.436969918737702-118.436969918737759-118.436969918737816-118.436969918737759-118.436969918737873-118.436969918737759-118.436969662520852-118.436969662520795-118.436969662520681-118.436969662520681-118.436969662520681-118.436969662520681-118.436969662520681-118.436969918737873-118.436969918737873-118.436969918737702-118.436969662520795-118.436969918737930-118.436969918737873-118.436969933674447-118.436969662520795Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp 11 5.0e-09 2.6e-09 2.0e+00 -118.44029788929353 -118.44029818395808 0 -118.440298183958191-118.440298183958134-118.440298183958078-118.440298183958134-118.440298183958134-118.440298183958134-118.440298183958134-118.440297889293532-118.440297889293475-118.440297889293419-118.440297889293646-118.440297889293646-118.440297889293532-118.440297889293362-118.440298183958191-118.440298183958134-118.440298183958191-118.440297889293419-118.440298183958134-118.440298183958078-118.440297880713729-118.440297889293646Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.496049653055763 -118.49604965305571 0 -118.496049653055707-118.496049653055707-118.496049653055763-118.496049653055707-118.496049653055763-118.496049653055763-118.496049653055707-118.496049653055678-118.496049653055735-118.496049653055678-118.496049653055678-118.496049653055621-118.496049653055678-118.496049653055621-118.496049653055763-118.496049653055707-118.496049653055763-118.496049653055621-118.496049653055763-118.496049653055820-118.496049653055707-118.496049653055735Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0e-14 2.2e-15 1.0e+00 -118.466826735735538 -118.46682673573554 0 -118.466826735735481-118.466826735735538-118.466826735735538-118.466826735735594-118.466826735735538-118.466826735735594-118.466826735735651-118.466826735735395-118.466826735735509-118.466826735735509-118.466826735735395-118.466826735735395-118.466826735735339-118.466826735735282-118.466826735735538-118.466826735735594-118.466826735735538-118.466826735735395-118.466826735735538-118.466826735735538-118.466826735735651-118.466826735735395Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.436663515106090 -118.43666351510603 0 -118.436663515106090-118.436663515105863-118.436663515106034-118.436663515106034-118.436663515105977-118.436663515106034-118.436663515106034-118.436663515106090-118.436663515106034-118.436663515106204-118.436663515106147-118.436663515106147-118.436663515106090-118.436663515106034-118.436663515106034-118.436663515105977-118.436663515106034-118.436663515106147-118.436663515105977-118.436663515106034-118.436663515106119-118.436663515106034Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.419914424522517 -118.41991442452257 0 -118.419914424522517-118.419914424522545-118.419914424522517-118.419914424522517-118.419914424522517-118.419914424522631-118.419914424522574-118.419914424522631-118.419914424522403-118.419914424522688-118.419914424522744-118.419914424522631-118.419914424522688-118.419914424522460-118.419914424522517-118.419914424522574-118.419914424522574-118.419914424522744-118.419914424522574-118.419914424522517-118.419914424522602-118.419914424522460Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.447361627232752 -77.447361627232766 0 -77.447361627232766-77.447361627232794-77.447361627232766-77.447361627232752-77.447361627232794-77.447361627232780-77.447361627232794-77.447361627232681-77.447361627232709-77.447361627232681-77.447361627232667-77.447361627232667-77.447361627232681-77.447361627232723-77.447361627232766-77.447361627232766-77.447361627232780-77.447361627232695-77.447361627232752-77.447361627232766-77.447361627232880-77.447361627232709Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0e-14 3.5e-15 1.0e+00 -77.423550550309457 -77.423550550309486 0 -77.423550550309486-77.423550550309500-77.423550550309457-77.423550550309457-77.423550550309486-77.423550550309457-77.423550550309429-77.423550550309685-77.423550550309741-77.423550550309727-77.423550550309756-77.423550550309713-77.423550550309741-77.423550550309727-77.423550550309457-77.423550550309457-77.423550550309471-77.423550550309741-77.423550550309471-77.423550550309457-77.423550550309486-77.423550550309713Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0e-14 2.6e-15 1.0e+00 -118.496676418722132 -118.49667641872225 0 -118.496676418722075-118.496676418722188-118.496676418722188-118.496676418722245-118.496676418722245-118.496676418722188-118.496676418722188-118.496676418722501-118.496676418722330-118.496676418722330-118.496676418722444-118.496676418722330-118.496676418722444-118.496676418722274-118.496676418722132-118.496676418722188-118.496676418722132-118.496676418722558-118.496676418722132-118.496676418722075-118.496676418722245-118.496676418722387Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0e-14 3.8e-15 1.0e+00 -118.46820095021982 -118.46820095021991 0 -118.468200950219966-118.468200950220023-118.468200950219909-118.468200950220080-118.468200950220023-118.468200950220080-118.468200950219909-118.468200950219511-118.468200950219511-118.468200950219568-118.468200950219568-118.468200950219568-118.468200950219625-118.468200950219625-118.468200950220023-118.468200950219966-118.468200950220023-118.468200950219511-118.468200950219966-118.468200950219966-118.468200950219881-118.468200950219455Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455346-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455232-77.451043466455260-77.451043466455289-77.451043466455289-77.451043466455246-77.451043466455260-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455417-77.451043466455232Fist/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 1.1e-15 1.0e+00 -77.422933585101291 -77.422933585101347 0 -77.422933585101333-77.422933585101347-77.422933585101276-77.422933585101291-77.422933585101276-77.422933585101262-77.422933585101347-77.422933585101404-77.422933585101376-77.422933585101376-77.422933585101347-77.422933585101390-77.422933585101404-77.422933585101433-77.422933585101319-77.422933585101319-77.422933585101319-77.422933585101347-77.422933585101319-77.422933585101291-77.422933585101376-77.422933585101390Fist/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 3.1e-15 1.0e+00 -118.508379553618425 -118.50837955361837 0 -118.508379553618425-118.508379553618425-118.508379553618425-118.508379553618369-118.508379553618369-118.508379553618482-118.508379553618369-118.508379553618170-118.508379553618056-118.508379553618056-118.508379553618113-118.508379553618056-118.508379553618056-118.508379553617999-118.508379553618425-118.508379553618425-118.508379553618369-118.508379553618170-118.508379553618425-118.508379553618425-118.508379553618312-118.508379553618170Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 4.3e-15 1.0e+00 -118.506726020459837 -118.50672602045989 0 -118.506726020459837-118.506726020459780-118.506726020459894-118.506726020459894-118.506726020459894-118.506726020459837-118.506726020459837-118.506726020460405-118.506726020460064-118.506726020460064-118.506726020460121-118.506726020460121-118.506726020460178-118.506726020460007-118.506726020459780-118.506726020459894-118.506726020459723-118.506726020460349-118.506726020459894-118.506726020459894-118.506726020459865-118.506726020460178Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.451036422535751 -77.451036422535751 0 -77.451036422535736-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535893-77.451036422535893-77.451036422535935-77.451036422535893-77.451036422535893-77.451036422535907-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535893-77.451036422535751-77.451036422535751-77.451036422535822-77.451036422535907Fist/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 1.1e-15 1.0e+00 -77.426818554410275 -77.426818554410261 0 -77.426818554410261-77.426818554410289-77.426818554410289-77.426818554410261-77.426818554410289-77.426818554410289-77.426818554410261-77.426818554410247-77.426818554410303-77.426818554410275-77.426818554410346-77.426818554410261-77.426818554410247-77.426818554410232-77.426818554410289-77.426818554410261-77.426818554410261-77.426818554410247-77.426818554410289-77.426818554410289-77.426818554410175-77.426818554410232Fist/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 7.3e-16 1.0e+00 -77.401271299843842 -77.40127129984387 0 -77.401271299843827-77.401271299843842-77.401271299843813-77.401271299843842-77.401271299843856-77.401271299843827-77.401271299843856-77.401271299843870-77.401271299843927-77.401271299843870-77.401271299843913-77.401271299843913-77.401271299843899-77.401271299843884-77.401271299843813-77.401271299843870-77.401271299843856-77.401271299843870-77.401271299843842-77.401271299843827-77.401271299843870-77.401271299843884Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.384189078997920 -77.38418907899792 0 -77.384189078997920-77.384189078997920-77.384189078997935-77.384189078997935-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997892-77.384189078997863-77.384189078997863-77.384189078997892-77.384189078997892-77.384189078997863-77.384189078997892-77.384189078997920-77.384189078997949-77.384189078997920-77.384189078997892-77.384189078997949-77.384189078997920-77.384189078997906-77.384189078997892Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 2.2e-13 2.2e+00 -77.223324647986928 -77.223324647988449 0 -77.223324647984953-77.223324647971083-77.223324647984754-77.223324647988449-77.223324647988449-77.223324647984811-77.223324647988520-77.223324647984725-77.223324647988449-77.223324647988477-77.223324647988463-77.223324647988463-77.223324647988463-77.223324647988548-77.223324647988363-77.223324647988477-77.223324647988505-77.223324647986914-77.223324647988505-77.223324647985123-77.223324647981016-77.223324647988406Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420373-77.461096482420373-77.461096482420388-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 3.4e-14 2.1e+00 -77.461096482422946 -77.461096482422946 0 -77.461096482422946-77.461096482422946-77.461096482422960-77.461096482422960-77.461096482422960-77.461096482423017-77.461096482422974-77.461096482420359-77.461096482420388-77.461096482420345-77.461096482420402-77.461096482420345-77.461096482420373-77.461096482420373-77.461096482422946-77.461096482422988-77.461096482422960-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482424267-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.7e-14 2.6e+00 -118.53015882785337 -118.53015882785371 0 -118.530158827853768-118.530158827853882-118.530158827853711-118.530158827853882-118.530158827854052-118.530158827853711-118.530158827853938-118.530158827844701-118.530158827845383-118.530158827845611-118.530158827845156-118.530158827845042-118.530158827845668-118.530158827845383-118.530158827853938-118.530158827853825-118.530158827853825-118.530158827844588-118.530158827853825-118.530158827853654-118.530158827853256-118.530158827844815Fist/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 4.8e-12 2.1e+00 -118.530158827850585 -118.53015882785073 0 -118.530158827278342-118.530158827848993-118.530158827852404-118.530158827853143-118.530158827852404-118.530158827850187-118.530158827851494-118.530158827851977-118.530158827849363-118.530158827849704-118.530158827850499-118.530158827852830-118.530158827850727-118.530158827855729-118.530158827850300-118.530158827850357-118.530158827842286-118.530158827851466-118.530158827849846-118.530158827851608-118.530158827851892-118.530158827851920Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3.0e-14 4.8e-15 3.0e+00 -118.530158827854791 -118.5301588278549 0 -118.530158827854564-118.530158827854677-118.530158827854592-118.530158827854564-118.530158827854734-118.530158827854734-118.530158827854848-118.530158827855473-118.530158827855274-118.530158827855189-118.530158827854933-118.530158827855018-118.530158827855075-118.530158827854905-118.530158827854564-118.530158827854677-118.530158827854734-118.530158827855075-118.530158827854962-118.530158827854876-118.530158827855189-118.530158827855360Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 1.7e-15 1.0e+00 -77.461096432231159 -77.461096432231173 0 -77.461096432231173-77.461096432231145-77.461096432231159-77.461096432231145-77.461096432231145-77.461096432231173-77.461096432231145-77.461096432231230-77.461096432231258-77.461096432231287-77.461096432231301-77.461096432231258-77.461096432231258-77.461096432231258-77.461096432231145-77.461096432231145-77.461096432231159-77.461096432231230-77.461096432231159-77.461096432231173-77.461096432231301-77.461096432231230Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 2.8e-15 1.0e+04 -77.448416774070523 -77.448416774070552 0 -77.448416774070552-77.448416774070523-77.448416774070580-77.448416774070523-77.448416774070466-77.448416774070552-77.448416774070552-77.448416774070438-77.448416774070736-77.448416774070751-77.448416774070765-77.448416774070481-77.448416774070708-77.448416774070679-77.448416774070523-77.448416774070537-77.448416774070523-77.448416774070438-77.448416774070523-77.448416774070552-77.448416774070765-77.448416774070736Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 2.5e-14 3.9e+00 -77.448416774069074 -77.448416774068264 0 -77.448416774070225-77.448416774068264-77.448416774068377-77.448416774067880-77.448416774067269-77.448416774068065-77.448416774068747-77.448416774067397-77.448416774067525-77.448416774069401-77.448416774067482-77.448416774068448-77.448416774068221-77.448416774068377-77.448416774068264-77.448416774068576-77.448416774068050-77.448416774067383-77.448416774068065-77.448416774068065-77.448416774068875-77.448416774068889Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 3.7e-15 1.0e+00 -77.448416774070864 -77.448416774070679 0 -77.448416774070679-77.448416774070637-77.448416774070651-77.448416774070580-77.448416774070594-77.448416774070651-77.448416774070580-77.448416774070964-77.448416774070850-77.448416774070878-77.448416774070822-77.448416774070907-77.448416774070864-77.448416774070907-77.448416774070623-77.448416774070566-77.448416774070552-77.448416774070907-77.448416774070637-77.448416774070623-77.448416774070935-77.448416774070935Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.447361627232752 -77.447361627232752 0 -77.447361627232780-77.447361627232794-77.447361627232738-77.447361627232766-77.447361627232780-77.447361627232780-77.447361627232809-77.447361627232681-77.447361627232652-77.447361627232667-77.447361627232638-77.447361627232624-77.447361627232610-77.447361627232695-77.447361627232766-77.447361627232794-77.447361627232752-77.447361627232695-77.447361627232752-77.447361627232766-77.447361627232880-77.447361627232709Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.468476040377197 -118.46847604037723 0 -118.468476040377197-118.468476040377254-118.468476040377197-118.468476040377141-118.468476040377197-118.468476040377197-118.468476040377254-118.468476040377283-118.468476040377226-118.468476040377226-118.468476040377169-118.468476040377169-118.468476040377340-118.468476040377112-118.468476040377254-118.468476040377311-118.468476040377197-118.468476040377283-118.468476040377254-118.468476040377197-118.468476040377311-118.468476040377226Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.400614122543701 -77.400614122543743 0 -77.400614122543686-77.400614122543743-77.400614122543715-77.400614122543786-77.400614122543757-77.400614122543729-77.400614122543672-77.400614122543772-77.400614122543814-77.400614122543743-77.400614122543814-77.400614122543786-77.400614122543757-77.400614122543757-77.400614122543701-77.400614122543715-77.400614122543757-77.400614122543743-77.400614122543701-77.400614122543743-77.400614122543672-77.400614122543786Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455346-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455232-77.451043466455275-77.451043466455275-77.451043466455275-77.451043466455260-77.451043466455275-77.451043466455260-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455417-77.451043466455232Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.6e-15 1.0e+00 -118.461799043114780 -118.46179904311484 0 -118.461799043114723-118.461799043114809-118.461799043114667-118.461799043114780-118.461799043114780-118.461799043114723-118.461799043114837-118.461799043115150-118.461799043115263-118.461799043115150-118.461799043115150-118.461799043115093-118.461799043115150-118.461799043115093-118.461799043114780-118.461799043114780-118.461799043114837-118.461799043115150-118.461799043114837-118.461799043114780-118.461799043114723-118.461799043115207Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 2.0e-15 1.0e+00 -77.400354384089582 -77.400354384089653 0 -77.400354384089553-77.400354384089596-77.400354384089567-77.400354384089596-77.400354384089596-77.400354384089653-77.400354384089553-77.400354384089724-77.400354384089809-77.400354384089752-77.400354384089752-77.400354384089752-77.400354384089795-77.400354384089752-77.400354384089582-77.400354384089553-77.400354384089553-77.400354384089724-77.400354384089610-77.400354384089610-77.400354384089724-77.400354384089752Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549280-77.451036391549266-77.451036391549280-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549152-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.463066793266336 -118.46306679326639 0 -118.463066793266279-118.463066793266307-118.463066793266279-118.463066793266336-118.463066793266393-118.463066793266279-118.463066793266393-118.463066793266449-118.463066793266449-118.463066793266506-118.463066793266449-118.463066793266506-118.463066793266449-118.463066793266449-118.463066793266336-118.463066793266336-118.463066793266393-118.463066793266449-118.463066793266393-118.463066793266279-118.463066793266279-118.463066793266449Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.402157165972909 -77.402157165972937 0 -77.402157165972937-77.402157165972909-77.402157165972937-77.402157165972895-77.402157165972881-77.402157165972923-77.402157165972909-77.402157165972994-77.402157165972994-77.402157165972952-77.402157165972937-77.402157165972952-77.402157165972966-77.402157165972994-77.402157165972937-77.402157165972881-77.402157165972923-77.402157165972994-77.402157165972909-77.402157165972895-77.402157165972909-77.402157165972937Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549152-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915550-118.463067373915550-118.463067373915550-118.463067373915607-118.463067373915607-118.463067373915493-118.463067373915521-118.463067373915095-118.463067373915152-118.463067373915209-118.463067373915209-118.463067373915209-118.463067373915266-118.463067373915095-118.463067373915550-118.463067373915521-118.463067373915464-118.463067373915095-118.463067373915521-118.463067373915493-118.463067373915521-118.463067373915095Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.402162598499288 -77.402162598499316 0 -77.402162598499316-77.402162598499316-77.402162598499302-77.402162598499331-77.402162598499331-77.402162598499316-77.402162598499359-77.402162598499274-77.402162598499217-77.402162598499231-77.402162598499217-77.402162598499260-77.402162598499316-77.402162598499316-77.402162598499316-77.402162598499359-77.402162598499345-77.402162598499274-77.402162598499345-77.402162598499302-77.402162598499203-77.402162598499274Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.471207246616927 -118.47120724661698 0 -118.471207246616984-118.471207246616956-118.471207246616984-118.471207246616984-118.471207246616984-118.471207246616984-118.471207246617098-118.471207246617269-118.471207246616927-118.471207246617041-118.471207246617041-118.471207246617098-118.471207246617155-118.471207246617098-118.471207246616984-118.471207246616984-118.471207246616984-118.471207246617155-118.471207246617041-118.471207246616984-118.471207246616927-118.471207246617155Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.041076 0.041076000000000001 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.0e+00 1.0e+00 0.017655 0.017655000000000001 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.0e+00 1.0e+00 0.008410 0.0084100000000000008 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 4.0e-14 2.2e+00 -619.588154772236749 -619.58815477223504 0 -619.588154772236180-619.588154772236749-619.588154772236294-619.588154772236635-619.588154772237885-619.588154772235043-619.588154772237431-619.588154772226289-619.588154772231292-619.588154772231633-619.588154772230723-619.588154772231519-619.588154772232087-619.588154772229018-619.588154772236862-619.588154772237431-619.588154772236408-619.588154772225380-619.588154772235839-619.588154772235043-619.588154772259941-619.588154772226744Fist/regtest-7-2/UO2-4x4x4-fixd.inp
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Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.372160495540030 -77.372160495540044 0 -77.372160495540044-77.372160495540072-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540058-77.372160495540044-77.372160495540030-77.372160495540015-77.372160495540001-77.372160495540001-77.372160495539987-77.372160495540030-77.372160495540001-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540015-77.372160495540058-77.372160495540044-77.372160495540030-77.372160495540001Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
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Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145768067252E+01 -1.45768067252 0 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 4.6e-12 2.0e+00 -2.17671791223e-05 -2.17671791223e-05 0 -0.217671791224E-04-0.217671791223E-04-0.217671791224E-04 -0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.210987116850E-02 0.0021098711685000001 0 0.210987116850E-020.210987116850E-020.210987116850E-02 0.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-02Fist/regtest-8/water_2.inp
Fist/regtest-8/water_vel.inp 2 6.0e-12 3.1e-12 2.0e+00 0.000326955141886 0.00032695514188700001 0 0.326955141886E-030.326955141886E-030.326955141886E-03 0.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-03Fist/regtest-8/water_vel.inp
Fist/regtest-9/H2O-32_NPT_CVSR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.599486060226E+00 -0.59948606022600004 0 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00Fist/regtest-9/H2O-32_NPT_CVSR.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.598703932963E+00 -0.59870393296299995 0 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609158139561E+00 -0.60915813956099996 0 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp
Fist/regtest-9/H2O-32_NPT_CVSR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.603458129778E+00 -0.60345812977799995 0 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00Fist/regtest-9/H2O-32_NPT_CVSR_R.inp
Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606158760439E+00 -0.60615876043899997 0 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494369558E+00 -0.59449436955799995 0 -0.594494369558E+00-0.594494369558E+00-0.594494369558E+00 -0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494370364E+00 -0.59449437036399999 0 -0.594494370364E+00-0.594494370364E+00-0.594494370364E+00 -0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441280362084E+00 -0.44128036208400001 0 -0.441280362084E+00-0.441280362084E+00-0.441280362084E+00 -0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608903932690E+00 -0.60890393268999998 0 -0.608903932690E+00-0.608903932690E+00-0.608903932690E+00 -0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000216389653415 0.000216389653415 0 0.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.000216389653415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001889472912769 0.001889472912769 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.0e+00 9.0e+02 0.000223097362743 0.00022309736274300001 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362743Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001968805442415 0.0019688054424150002 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000302525350669 0.00030252535066900002 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001975463094463 0.0019754630944630001 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.000309233059997 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
Fist/regtest-field/efield_md.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-02 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-field/efield_md.inp
Fist/regtest-gal19/test_gal.inp 11 8.0e-12 5.8e-14 1.4e+02 -2.717713309171477 -2.717713309171474 0 -2.717713309171456-2.717713309171487-2.717713309171477 -2.717713309171427-2.717713309171474-2.717713309171480-2.717713309171474-2.717713309171491-2.717713309171487-2.717713309171381-2.717713309171487-2.717713309171462-2.717713309171452-2.717713309171377-2.717713309171438-2.717713309171423-2.717713309171474-2.717713309171477-2.717713309171474-2.717713309171633-2.717713309171477Fist/regtest-gal19/test_gal.inp
Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002890736790409 0.0028907367904090001 0 0.0028907367904090.0028907367904090.002890736790409 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.001676117356686 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
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Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.240496263356153 -0.24049626335615201 0 -0.240496263356152-0.240496263356152-0.240496263356152 -0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989709412699 0 -0.237489897094127-0.237489897094127-0.237489897094127 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.14142714056900699 0 -0.141427140569007-0.141427140569007-0.141427140569007 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391422006601 0 -0.178953914220066-0.178953914220066-0.178953914220066 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.166636417376163 0 -0.166636417376163-0.166636417376163-0.166636417376163 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.15719324932137099 0 -0.157193249321371-0.157193249321371-0.157193249321371 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.001676117356686 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810497019999 0 0.0039120810497020.0039120810497020.003912081049702 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652755235401 0 -0.212546527552354-0.212546527552354-0.212546527552354 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.19033798508334299 0 -0.190337985083343-0.190337985083343-0.190337985083343 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.25187132933647599 0 -0.251871329336476-0.251871329336476-0.251871329336476 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276504478599 0 -0.247802765044786-0.247802765044786-0.247802765044786 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.19106528971506101 0 -0.191065289715061-0.191065289715061-0.191065289715061 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929294491 0 -0.213789292944910-0.213789292944910-0.213789292944910 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.205901899421172 -0.20590189942117201 0 -0.205901899421172-0.205901899421172-0.205901899421172 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772562839499 0 -0.206857725628395-0.206857725628395-0.206857725628395 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.206348926910702 0 -0.206348926910702-0.206348926910702-0.206348926910702 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093912121499 0 -0.202570939121215-0.202570939121215-0.202570939121215 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 7.8e-15 1.0e+00 -35.644084174653557 -35.644084174653599 0 -35.644084174653472-35.644084174653557-35.644084174653514-35.644084174653557-35.644084174653557-35.644084174653564-35.644084174653607-35.644084174653706-35.644084174653877-35.644084174653713-35.644084174653699-35.644084174653685-35.644084174653784-35.644084174653777-35.644084174653543-35.644084174653585-35.644084174653614-35.644084174653742-35.644084174653599-35.644084174653457-35.644084174653543-35.644084174653713Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 4.1e-10 2.0e+00 -35.644084152053679 -35.644084151668366 0 -35.644084151668366-35.644084166260619-35.644084151959888-35.644084152012717-35.644084150846972-35.644084151601717-35.644084150933182-35.644084150925892-35.644084151644151-35.644084150796466-35.644084150831645-35.644084151822106-35.644084151721927-35.644084152105499-35.644084152080232-35.644084152124179-35.644084151942685-35.644084151042819-35.644084152119135-35.644084152034608-35.644084151256244-35.644084151362293Fist/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 4.9e-12 2.0e+00 -35.644084203937524 -35.644084203938803 0 -35.644084203938164-35.644084203939322-35.644084203938803-35.644084203939229-35.644084203939428-35.644084203939272-35.644084203938284-35.644084203938434-35.644084203935932-35.644084203938696-35.644084203938867-35.644084204114840-35.644084203938448-35.644084203936735-35.644084203937922-35.644084203938867-35.644084203939066-35.644084203937531-35.644084203939265-35.644084203939904-35.644084203938547-35.644084203939414Fist/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 2.4e-10 8.4e+00 -35.644084203808582 -35.644084204606798 0 -35.644084204952605-35.644084203317995-35.644084204618551-35.644084204961061-35.644084196111436-35.644084204606798-35.644084204372284-35.644084204941599-35.644084204957252-35.644084204935183-35.644084204250973-35.644084204176124-35.644084204735968-35.644084203675718-35.644084205127299-35.644084196081359-35.644084202521888-35.644084196630772-35.644084204942509-35.644084205412547-35.644084203163381-35.644084203205693Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 1.0e-12 9.9e+01 -1210.562919201514887 -1210.5629192019642 0 -1210.562919202631292-1210.562919202285229-1210.562919201710201-1210.562919201300701-1210.562919202242483-1210.562919202088324-1210.562919201964178-1210.562919201305704-1210.562919201742261-1210.562919202785451-1210.562919202043759-1210.562919201132672-1210.562919201429395-1210.562919201254090-1210.562919202658122-1210.562919201364139-1210.562919201611521-1210.562919202089006-1210.562919202425292-1210.562919202424382-1210.562919203181540-1210.562919201792738Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 7.4e-13 1.3e+02 -1210.460826328278017 -1210.4608263283685 0 -1210.460826328166604-1210.460826328567236-1210.460826328193434-1210.460826329269139-1210.460826328551093-1210.460826328313715-1210.460826328032454-1210.460826328276880-1210.460826328060421-1210.460826328496069-1210.460826328368512-1210.460826328255280-1210.460826328375106-1210.460826328238454-1210.460826328805524-1210.460826328838721-1210.460826328694338-1210.460826328279609-1210.460826328497660-1210.460826328136363-1210.460826328944680-1210.460826328739586Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 1.5e-13 6.7e+02 -1210.524637046745283 -1210.5246370469258 0 -1210.524637046948328-1210.524637046960606-1210.524637046914677-1210.524637046952421-1210.524637046961061-1210.524637046745966-1210.524637046965154-1210.524637046745283-1210.524637046979933-1210.524637046939461-1210.524637046925818-1210.524637046907856-1210.524637046937642-1210.524637046972657-1210.524637046925591-1210.524637046956968-1210.524637046892394-1210.524637046746193-1210.524637046745738-1210.524637046745966-1210.524637046745280-1210.524637046745738Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 3.2e-15 1.0e+00 -35.644084205321462 -35.644084205321576 0 -35.644084205321462-35.644084205321633-35.644084205321604-35.644084205321569-35.644084205321548-35.644084205321619-35.644084205321661-35.644084205321477-35.644084205321526-35.644084205321519-35.644084205321505-35.644084205321519-35.644084205321477-35.644084205321576-35.644084205321576-35.644084205321676-35.644084205321661-35.644084205321491-35.644084205321683-35.644084205321583-35.644084205321576-35.644084205321562Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 5.2e-15 1.0e+00 -35.644084205340675 -35.644084205340704 0 -35.644084205340612-35.644084205340690-35.644084205340619-35.644084205340675-35.644084205340704-35.644084205340683-35.644084205340803-35.644084205340718-35.644084205340889-35.644084205340832-35.644084205340860-35.644084205340832-35.644084205340725-35.644084205340640-35.644084205340683-35.644084205340747-35.644084205340803-35.644084205340747-35.644084205340775-35.644084205340690-35.644084205340661-35.644084205340647Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 6.6e-15 2.0e+00 -35.644084195146633 -35.644084195146746 0 -35.644084195146668-35.644084195146597-35.644084195146633-35.644084195146675-35.644084195146640-35.644084195146640-35.644084195146760-35.644084195146654-35.644084195146981-35.644084195146746-35.644084195146895-35.644084195146782-35.644084195146817-35.644084195146831-35.644084195146576-35.644084195146789-35.644084195146696-35.644084195146796-35.644084195146846-35.644084195146732-35.644084195146689-35.644084195146796Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 3.9e-12 2.6e+00 -35.644084204213243 -35.644084204246376 0 -35.644084204252302-35.644084204175321-35.644084204108367-35.644084204232094-35.644084204247434-35.644084204264772-35.644084204162873-35.644084204246376-35.644084204177702-35.644084204264843-35.644084204265354-35.644084204259343-35.644084204262775-35.644084204237039-35.644084204223994-35.644084204260928-35.644084204205036-35.644084204216718-35.644084204153536-35.644084204265283-35.644084204240308-35.644084204257624Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 5.7e-10 7.0e+00 -35.644084195558335 -35.644084191877717 0 -35.644084197488297-35.644084189360001-35.644084191877717-35.644084190124858-35.644084201429578-35.644084196158886-35.644084198759892-35.644084173266478-35.644084183179558-35.644084171558383-35.644084193135704-35.644084185883749-35.644084185793901-35.644084197780970-35.644084202094916-35.644084191649505-35.644084190671158-35.644084177566093-35.644084203254508-35.644084195688301-35.644084197918517-35.644084196328798Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 4.9e-11 2.0e+00 -129.12247913626771 -129.12247913615425 0 -129.122479136740566-129.122479133687648-129.122479134169851-129.122479134659500-129.122479134338022-129.122479135876119-129.122479134100900-129.122479137187725-129.122479138564842-129.122479139592059-129.122479141232134-129.122479138100289-129.122479141790819-129.122479139006941-129.122479135142299-129.122479134829007-129.122479135918212-129.122479138908659-129.122479136717118-129.122479134467710-129.122479129830140-129.122479136154254Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 1.0e-10 4.0e+01 -129.05206532770148 -129.05206533174439 0 -129.052065324603404-129.052065327723739-129.052065336651481-129.052065336594239-129.052065333849555-129.052065335514726-129.052065330427638-129.052065332525899-129.052065327614741-129.052065332164119-129.052065340359775-129.052065331474978-129.052065322472970-129.052065324631513-129.052065330069553-129.052065331744387-129.052065336035440-129.052065327100422-129.052065332646180-129.052065318845564-129.052065327430938-129.052065340927300Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 6.8e-10 4.4e+00 -129.28637033131494 -129.28637031190266 0 -129.286370311902658-129.286370261523729-129.286370331488968-129.286370324247002-129.286370283563997-129.286370223810621-129.286370321427285-129.286370281437712-129.286370379942412-129.286370363100474-129.286370311696771-129.286370348311181-129.286370319789768-129.286370295614773-129.286370335733977-129.286370261694827-129.286370308361143-129.286370297745520-129.286370323717449-129.286370337215317-129.286370317356472-129.286370305914829Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 8.9e-13 3.4e+03 -129.23692670296523 -129.23692670284078 0 -129.236926702939058-129.236926702840776-129.236926702931612-129.236926702927974-129.236926702901314-129.236926702924791-129.236926702918453-129.236926702779556-129.236926702826906-129.236926702782654-129.236926702779670-129.236926702739311-129.236926702785098-129.236926702768585-129.236926702878407-129.236926702910267-129.236926702956055-129.236926702808347-129.236926702939144-129.236926702949290-129.236926702829948-129.236926702824007Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 7.3e-10 5.5e+00 -129.28637032411459 -129.28637032021115 0 -129.286370341042414-129.286370303508988-129.286370320211148-129.286370308949614-129.286370304122528-129.286370226367836-129.286370329329031-129.286370329412875-129.286370318169475-129.286370328866894-129.286370261589866-129.286370346352470-129.286370331365248-129.286370354923804-129.286370296081429-129.286370299106920-129.286370324880522-129.286370337374848-129.286370230701181-129.286370322639556-129.286370338798690-129.286370305491175Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 8.1e-12 1.2e+00 -129.28636945323004 -129.2863694535952 0 -129.286369453623280-129.286369453610064-129.286369453700047-129.286369453777553-129.286369453698171-129.286369453595199-129.286369453587582-129.286369452984729-129.286369452972224-129.286369453053283-129.286369453122148-129.286369452550446-129.286369453077498-129.286369452745788-129.286369453689275-129.286369453702349-129.286369453751888-129.286369453119988-129.286369453615208-129.286369453629675-129.286369453308140-129.286369453100860Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 9.1e-14 1.1e+00 -129.03437105082563 -129.03437105082907 0 -129.034371050829066-129.034371050829293-129.034371050830771-129.034371050830828-129.034371050829293-129.034371050829463-129.034371050829577-129.034371050817469-129.034371050817271-129.034371050827048-129.034371050819544-129.034371050821221-129.034371050821449-129.034371050825484-129.034371050828838-129.034371050829293-129.034371050829492-129.034371050820909-129.034371050829606-129.034371050831453-129.034371050825371-129.034371050821733Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 8.7e-10 2.3e+00 -129.2369243617301 -129.2369243721017 0 -129.236924361016577-129.236924362921854-129.236924333693423-129.236924318012427-129.236924322175412-129.236924333138518-129.236924332323497-129.236924485054715-129.236924444731301-129.236924434634773-129.236924432156570-129.236924433394222-129.236924438608128-129.236924443638941-129.236924372101697-129.236924331932926-129.236924362522188-129.236924467528468-129.236924357505586-129.236924374202971-129.236924367601688-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 9.1e-10 2.2e+00 -129.2369243617301 -129.23692436760169 0 -129.236924366781579-129.236924368082896-129.236924348543965-129.236924314275910-129.236924325874497-129.236924333138518-129.236924335869531-129.236924485054715-129.236924472645597-129.236924441453027-129.236924451253600-129.236924450935533-129.236924444951569-129.236924453145576-129.236924332987854-129.236924322784859-129.236924343272818-129.236924467528468-129.236924357505586-129.236924374202971-129.236924367601688-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.7e-09 2.6e+00 -129.22195126442756 -129.22195127256199 0 -129.221951264751965-129.221951280783770-129.221951268728134-129.221951270036584-129.221951269680744-129.221950279054965-129.221951284810899-129.221951279392016-129.221951272561995-129.221951277063880-129.221951287285265-129.221951289741014-129.221950278986213-129.221951272375577-129.221951284364621-129.221951273304853-129.221951270402258-129.221951280685744-129.221950279024043-129.221951269888592-129.221950279467535-129.221951293662414Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 5.2e-14 1.9e+00 -129.12318608682179 -129.12318608682304 0 -129.123186086823438-129.123186086822159-129.123186086823353-129.123186086824461-129.123186086819544-129.123186086817554-129.123186086819942-129.123186086818208-129.123186086826820-129.123186086826138-129.123186086823068-129.123186086826678-129.123186086821192-129.123186086824944-129.123186086820311-129.123186086823040-129.123186086818720-129.123186086826053-129.123186086816304-129.123186086819146-129.123186086819089-129.123186086823921Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 7.6e-10 2.6e+00 -129.28637032103501 -129.28637032427392 0 -129.286370283612655-129.286370323179938-129.286370333133846-129.286370300439700-129.286370271437704-129.286370226367836-129.286370318765080-129.286370329412875-129.286370320466233-129.286370337981054-129.286370364086480-129.286370324273918-129.286370338902458-129.286370355153679-129.286370274510659-129.286370394797586-129.286370332896013-129.286370337374848-129.286370230701181-129.286370322639556-129.286370338798690-129.286370305491175Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.7e-15 1.0e+00 -34.187394923767854 -34.187394923767869 0 -34.187394923767869-34.187394923767854-34.187394923767854-34.187394923767862-34.187394923767847-34.187394923767854-34.187394923767854-34.187394923767897-34.187394923767911-34.187394923767926-34.187394923767926-34.187394923767918-34.187394923767911-34.187394923767897-34.187394923767847-34.187394923767869-34.187394923767862-34.187394923767926-34.187394923767854-34.187394923767854-34.187394923767904-34.187394923767911Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 1.2e-08 1.7e+00 -34.187395701823966 -34.187395701636817 0 -34.187395695180783-34.187395534233836-34.187395701636817-34.187395701588720-34.187395414747108-34.187395400491972-34.187395704885482-34.187395826147267-34.187395704522373-34.187395383496138-34.187395515508243-34.187395765084986-34.187395708589484-34.187395710586195-34.187395522625614-34.187395701787345-34.187395304484710-34.187395823888139-34.187395776247783-34.187395702698112-34.187395293011107-34.187395757986557Fist/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 1.3e-12 1.5e+00 -34.187395859433593 -34.187395859429486 0 -34.187395859428314-34.187395859446085-34.187395859429976-34.187395859428207-34.187395859431753-34.187395859426083-34.187395859430751-34.187395859426928-34.187395859425500-34.187395859425337-34.187395859424910-34.187395859456636-34.187395859438936-34.187395859424683-34.187395859450532-34.187395859427035-34.187395859429486-34.187395859426509-34.187395859439448-34.187395859426090-34.187395859448031-34.187395859475323Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 5.7e-10 3.5e+00 -34.187395863249009 -34.187395863659972 0 -34.187395849211711-34.187395864770593-34.187395865620118-34.187395863659972-34.187395865568064-34.187395862493197-34.187395844086744-34.187395866771936-34.187395848880442-34.187395864360859-34.187395847295107-34.187395863893734-34.187395864420296-34.187395848597284-34.187395861435512-34.187395865566273-34.187395863099091-34.187395866761541-34.187395858345944-34.187395865820903-34.187395863772807-34.187395856383638Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 3.1e-15 1.0e+00 -34.187395867233498 -34.187395867233505 0 -34.187395867233512-34.187395867233519-34.187395867233512-34.187395867233533-34.187395867233519-34.187395867233505-34.187395867233519-34.187395867233434-34.187395867233462-34.187395867233448-34.187395867233448-34.187395867233427-34.187395867233477-34.187395867233448-34.187395867233519-34.187395867233505-34.187395867233512-34.187395867233398-34.187395867233505-34.187395867233519-34.187395867233448-34.187395867233434Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.187395869049013 -34.187395869049027 0 -34.187395869049013-34.187395869049013-34.187395869049034-34.187395869049027-34.187395869049027-34.187395869049041-34.187395869049041-34.187395869049006-34.187395869049027-34.187395869049034-34.187395869048970-34.187395869048991-34.187395869048999-34.187395869049027-34.187395869049027-34.187395869049041-34.187395869049020-34.187395869048991-34.187395869049055-34.187395869049055-34.187395869048970-34.187395869048949Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 2.4e-11 2.1e+00 -34.187395868578747 -34.18739586939062 0 -34.187395869390762-34.187395869390912-34.187395869392134-34.187395868578783-34.187395868578818-34.187395868578641-34.187395868578733-34.187395869390173-34.187395869391914-34.187395869392475-34.187395869390620-34.187395869392574-34.187395869390450-34.187395868578797-34.187395868578683-34.187395869392113-34.187395869389299-34.187395869391466-34.187395869391182-34.187395868578641-34.187395868578712-34.187395869392546Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.18739586621215 -34.187395866212185 0 -34.187395866212150-34.187395866212192-34.187395866212164-34.187395866212150-34.187395866212206-34.187395866212178-34.187395866212164-34.187395866212100-34.187395866212192-34.187395866212150-34.187395866212157-34.187395866212135-34.187395866212206-34.187395866212157-34.187395866212192-34.187395866212206-34.187395866212221-34.187395866212114-34.187395866212206-34.187395866212221-34.187395866212221-34.187395866212185Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.3e-09 3.1e+00 -34.187395819688689 -34.187395819913618 0 -34.187395780823529-34.187395821510755-34.187395831724103-34.187395791123784-34.187395835950348-34.187395778916525-34.187395828051230-34.187395835932264-34.187395827973937-34.187395812819986-34.187395812309106-34.187395817843559-34.187395819913618-34.187395775625163-34.187395805416756-34.187395822506240-34.187395821584524-34.187395835881006-34.187395834738432-34.187395782490263-34.187395840673076-34.187395783090857Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.165775691654950 -34.165775691654964 0 -34.165775691654950-34.165775691654964-34.165775691654957-34.165775691654964-34.165775691654957-34.165775691654943-34.165775691654964-34.165775691655007-34.165775691655007-34.165775691655007-34.165775691655021-34.165775691655000-34.165775691655007-34.165775691655021-34.165775691654964-34.165775691654957-34.165775691654950-34.165775691655007-34.165775691654950-34.165775691654943-34.165775691654943-34.165775691655028Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 7.3e-15 2.0e+00 -34.165775860241943 -34.165775860241951 0 -34.165775860241880-34.165775860241993-34.165775860241901-34.165775860241915-34.165775860241915-34.165775860241922-34.165775860241951-34.165775860242114-34.165775860242007-34.165775860242164-34.165775860241965-34.165775860242199-34.165775860241958-34.165775860242036-34.165775860241965-34.165775860241929-34.165775860241908-34.165775860241958-34.165775860241894-34.165775860241922-34.165775860241915-34.165775860241943Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-11 8.8e-12 1.1e+00 -34.165775838192260 -34.165775838192268 0 -34.165775838192239-34.165775838192239-34.165775838192232-34.165775838192268-34.165775838192253-34.165775838192239-34.165775838192232-34.165775838192303-34.165775838192310-34.165775838192317-34.165775838192282-34.165775838192303-34.165775838192253-34.165775838192296-34.165775838192275-34.165775838192253-34.165775838192225-34.165775838192310-34.165775838192218-34.165775838192282-34.165775838492536-34.165775838192268Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.165775835825670 -34.165775835825684 0 -34.165775835825670-34.165775835825727-34.165775835825684-34.165775835825677-34.165775835825649-34.165775835825713-34.165775835825698-34.165775835825720-34.165775835825755-34.165775835825691-34.165775835825706-34.165775835825663-34.165775835825727-34.165775835825677-34.165775835825684-34.165775835825684-34.165775835825684-34.165775835825656-34.165775835825634-34.165775835825713-34.165775835825656-34.165775835825684Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.165775670048319 -34.165775670048326 0 -34.165775670048298-34.165775670048326-34.165775670048305-34.165775670048291-34.165775670048305-34.165775670048276-34.165775670048305-34.165775670048362-34.165775670048397-34.165775670048362-34.165775670048362-34.165775670048383-34.165775670048326-34.165775670048390-34.165775670048305-34.165775670048319-34.165775670048326-34.165775670048383-34.165775670048347-34.165775670048319-34.165775670048333-34.165775670048362Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 2.2e-15 1.0e+00 -35.282422070543703 -35.28242207054371 0 -35.282422070543738-35.282422070543710-35.282422070543653-35.282422070543710-35.282422070543710-35.282422070543724-35.282422070543738-35.282422070543646-35.282422070543674-35.282422070543696-35.282422070543724-35.282422070543660-35.282422070543660-35.282422070543696-35.282422070543724-35.282422070543724-35.282422070543710-35.282422070543696-35.282422070543731-35.282422070543667-35.282422070543753-35.282422070543632Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 3.2e-15 2.0e+00 -35.282422123859703 -35.282422123859668 0 -35.282422123859725-35.282422123859654-35.282422123859639-35.282422123859668-35.282422123859646-35.282422123859661-35.282422123859703-35.282422123859583-35.282422123859725-35.282422123859689-35.282422123859781-35.282422123859696-35.282422123859718-35.282422123859654-35.282422123859668-35.282422123859668-35.282422123859646-35.282422123859590-35.282422123859668-35.282422123859611-35.282422123859746-35.282422123859774Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-12 1.7e-14 5.8e+01 -35.2824221258401 -35.2824221258401 0 -35.282422125840142-35.282422125840114-35.282422125840100-35.282422125840121-35.282422125840100-35.282422125840156-35.282422125840128-35.282422125839986-35.282422125840014-35.282422125839993-35.282422125840029-35.282422125839993-35.282422125840007-35.282422125840000-35.282422125840156-35.282422125840135-35.282422125840142-35.282422125840071-35.282422125840149-35.282422125840093-35.282422125840704-35.282422125840000Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 3.4e-15 1.0e+00 -35.282422125930793 -35.282422125930765 0 -35.282422125930715-35.282422125930701-35.282422125930687-35.282422125930715-35.282422125930729-35.282422125930701-35.282422125930729-35.282422125930836-35.282422125930857-35.282422125930829-35.282422125930829-35.282422125930886-35.282422125930843-35.282422125930829-35.282422125930715-35.282422125930765-35.282422125930758-35.282422125930871-35.282422125930729-35.282422125930694-35.282422125930786-35.282422125930857Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.4e-15 1.0e+00 -35.282422125160856 -35.282422125160906 0 -35.282422125160878-35.282422125160913-35.282422125160899-35.282422125160906-35.282422125160906-35.282422125160906-35.282422125160927-35.282422125160956-35.282422125160949-35.282422125160906-35.282422125160892-35.282422125160934-35.282422125160899-35.282422125160920-35.282422125160892-35.282422125160934-35.282422125160942-35.282422125160934-35.282422125160892-35.282422125160885-35.282422125160949-35.282422125160920Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 9.3e-09 1.1e+00 -136.663104867266583 -136.66310486726641 0 -136.663104867266782-136.663104867266043-136.663104867265844-136.663104867266412-136.663104867266640-136.663104867265730-136.663104867266640-136.663104867265730-136.663104867266668-136.663104867266640-136.663104867266355-136.663104867266526-136.663104867266696-136.663104867266583-136.663104867266412-136.663104867266526-136.663104867266185-136.663104867266242-136.663104867266838-136.663104867265531-136.663103600768579-136.663104867266725Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000549916245559 -0.00054991624555900001 0 -0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440699998 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 3.8e-12 2.1e+00 -2.64972264736 -2.64972264736 0 -0.264972264736E+01-0.264972264736E+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+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 1.4e-15 1.0e+00 -0.710872118265617 -0.71087211826561703 0 -0.710872118265618-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265618-0.710872118265618-0.710872118265616Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 1.2e-14 1.7e+00 -0.25277947127245998 -0.25277947127245698 0 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272460Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428773620998 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770883993 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 1.310083443876858 1.310083443876858 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210303017501 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.204261021617205 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.17512040363 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 3.1e-14 2.0e+00 -160.30385418395463 -160.30385418395474 0 -160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954741-160.303854183949824-160.303854183949824-160.303854183949824-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183954741-160.303854183954741-160.303854183954741-160.303854183949824-160.303854183954741-160.303854183954797-160.303854183954883-160.303854183949881Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 1.7e-14 1.7e+00 -160.30385418386331 -160.30385418386408 0 -160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183864075-160.303854183864075-160.303854183863308-160.303854183861347Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.0910625643 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.0910625668 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.871903294 0 1232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 1.8e-16 1.0e+00 20978908949.261906 20978908949.261906 0 20978908949.26190920978908949.261920978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190920978908949.26190920978908949.26190620978908949.26190620978908949.261906 20978908949.261906LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815521229174127.238221229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815521229174127.23815921229174127.23815921229174127.238159 21229174127.238159LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.4e-15 1.0e+00 21561533688.640675 21561533688.640671 0 21561533688.64067121561533688.640721561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.640671 21561533688.640671LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 2.0e-15 1.0e+00 21304439095.77774 21304439095.77774 0 21304439095.77774021304439095.777721304439095.77774021304439095.77774421304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740 21304439095.777740LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 1.8e-15 1.0e+00 21455488291.450737 21455488291.450737 0 21455488291.45073721455488291.450721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737 21455488291.450737LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 6.5e-15 1.0e+00 1910924.8949438382 1910924.8949438382 0 1910924.89494383821910924.894943841910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494383821910924.8949438382 1910924.8949438259LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.29241335LIBTEST/dbcsr_types_01.inp
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LIBTEST/dbcsr_types_03.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.29241335LIBTEST/dbcsr_types_03.inp
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MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
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MC/regtest/canonical.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55333815 0.55333814999999997 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.0e+00 1.0e+00 0.38566238 0.38566238000000003 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
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MC/regtest/virial.inp 12 1.0e-14 0.0e+00 1.0e+00 -.723498E+03 -723.49800000000005 0 -.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 1.3e-11 2.3e+00 -0.25722568775297999 -0.25722568775177002 0 -0.25722568775306-0.25722568775177-0.25722568775137 -0.25722568774980-0.25722568775511-0.25722568774989-0.25722568775511-0.25722568775343-0.25722568775480-0.25722568775253-0.25722568775009-0.25722568775379-0.25722568775118-0.25722568775225-0.25722568774989-0.25722568774960-0.25722568775253-0.25722568775047-0.25722568775334-0.25722568775079-0.25722568775068NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 1.7e-12 2.9e+00 -0.18925537289823 -0.18925537289845001 0 -0.18925537289822-0.18925537289878-0.18925537289846 -0.18925537289846-0.18925537289845-0.18925537289846-0.18925537289845-0.18925537289846-0.18925537289867-0.18925537289844-0.18925537289845-0.18925537289845-0.18925537289846-0.18925537289844-0.18925537289845-0.18925537289844-0.18925537289846-0.18925537289813-0.18925537289847-0.18925537289845-0.18925537289844NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084228912128 0 49.2731937038362249.3240842289128049.32408422891080 49.2731937038339149.3240842289144949.2731937038350649.3240842289144949.2731937038350649.3240842289143149.3240842289156049.3240842289156049.3240842289156049.3240842289156049.3240842289115849.2731937038350649.2731937038350649.3240842289144749.3240842289121349.2731937038314449.3240842289118849.32408422891413NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 3.8e-12 1.8e+00 0.38518828458623 0.38518828458658 0 0.385188284586230.385188284587060.38518828458658 0.385188284586590.385188284586590.385188284586580.385188284586590.385188284586580.385188284586930.385188284586580.385188284586580.385188284586590.385188284586580.385188284586590.385188284586580.385188284586580.385188284586580.385188284585110.385188284586590.385188284586580.38518828458658NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 1.7e-12 4.6e+00 -1.9198933736066299 -1.91989337360658 0 -1.91989337360663-1.91989337360662-1.91989337360664 -1.91989337360567-1.91989337360982-1.91989337360658-1.91989337360982-1.91989337360658-1.91989337360428-1.91989337360326-1.91989337360325-1.91989337360325-1.91989337360324-1.91989337360663-1.91989337360658-1.91989337360658-1.91989337360982-1.91989337360662-1.91989337360661-1.91989337360669-1.91989337360653NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 3.6e-12 2.0e+00 -2.6272600252110601 -2.6272600252110299 0 -2.62726002521101-2.62726002521104-2.62726002521104 -2.62726002521103-2.62726002520184-2.62726002521103-2.62726002520184-2.62726002521096-2.62726002522029-2.62726002522033-2.62726002522037-2.62726002522033-2.62726002522034-2.62726002521103-2.62726002521103-2.62726002521103-2.62726002520182-2.62726002521103-2.62726002521105-2.62726002521107-2.62726002521114NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 4.3e-11 4.7e+00 -1.27851383602517 -1.27851383604438 0 -1.27851383602517-1.27851383607154-1.27851383604438 -1.27851383604486-1.27851383604437-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383606358-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383598955-1.27851383604388-1.27851383604368-1.27851383604438NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 4.0e-09 2.5e+00 -1.0649077579087201 -1.0649077579086601 0 -1.06490775819527-1.06490775762238-1.06490775790876 -1.06490775790854-1.06490775790866-1.06490775360936-1.06490775790866-1.06490775360938-1.06490775750383-1.06490775790871-1.06490775790869-1.06490775790863-1.06490775790868-1.06490775486850-1.06490775360936-1.06490775360935-1.06490775790882-1.06490775819500-1.06490775790866-1.06490775790871-1.06490775790871NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.2e-10 4.0e+00 -0.92697352461672 -0.92697352460279003 0 -0.92697352461672-0.92697352458878-0.92697352460280 -0.92697352460279-0.92697352460279-0.92697352471838-0.92697352460279-0.92697352471837-0.92697352458297-0.92697352460277-0.92697352460281-0.92697352460279-0.92697352460278-0.92697352468452-0.92697352471838-0.92697352471838-0.92697352460276-0.92697352461671-0.92697352460281-0.92697352460278-0.92697352460276NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 4.8e-13 2.1e+01 1.7582064129930699 1.75820641299356 0 1.758206412992711.758206412992941.75820641299356 1.758206412993561.758206412993691.758206412993561.758206412993691.758206412993561.758206412993571.758206412994281.758206412994281.758206412994281.758206412994281.758206412993161.758206412993561.758206412993561.758206412993691.758206412993241.758206412993571.758206412993541.75820641299355NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 3.8e-12 1.8e+00 0.38518828458623 0.38518828458658 0 0.385188284586240.385188284587070.38518828458658 0.385188284586590.385188284586580.385188284586580.385188284586580.385188284586580.385188284586920.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284585110.385188284586590.385188284586570.38518828458658NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 5.2e-12 7.8e+00 -0.25218198664331998 -0.25218198664306002 0 -0.25218198664332-0.25218198664269-0.25218198664306 -0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664280-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664436-0.25218198664306-0.25218198664306-0.25218198664306NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 6.0e-08 8.4e+00 -1.79824935465504 -1.7982493549252401 0 -1.79824935533623-1.79824935518954-1.79824935461597 -1.79824935527662-1.79824935493042-1.79824935422458-1.79824935492524-1.79824935398473-1.79824935363092-1.79824935386681-1.79824935559877-1.79824935470918-1.79824935520531-1.79824935409590-1.79824935502425-1.79824935503537-1.79824935523049-1.79824935444653-1.79824935433849-1.79824946222985-1.79824935430577NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 6.4e-10 1.6e+03 -1.7874528752835901 -1.78745287530618 0 -1.78745287546838-1.78745287543959-1.78745287530618 -1.78745287546959-1.78745287537804-1.78745287518762-1.78745287524476-1.78745287500714-1.78745287491716-1.78745287499339-1.78745287541103-1.78745287518961-1.78745287531875-1.78745287517610-1.78745287539520-1.78745287539891-1.78745287532426-1.78745287524595-1.78745287521748-1.78745287645202-1.78745287509865NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 7.3e-15 8.0e+00 -25.757218922609201 -25.757218922609031 0 -25.75721892260899-25.75721892260900-25.75721892260900 -25.75721892260902-25.75721892260921-25.75721892260900-25.75721892260921-25.75721892260901-25.75721892260903-25.75721892260903-25.75721892260900-25.75721892260906-25.75721892260904-25.75721892260895-25.75721892260899-25.75721892260891-25.75721892260920-25.75721892260919-25.75721892260922-25.75721892260921-25.75721892260920NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 2.8e-06 1.8e+00 -462.84445967163998 -462.84479108500477 0 -462.84458754635398-462.84405996439818-462.84405783570219 -462.84491113073739-462.84464286960116-462.84499616887916-462.84464286960116-462.84479436533911-462.84520835198009-462.84532189320839-462.84543463477610-462.84560603355453-462.84609160915932-462.84437278093577-462.84479108500477-462.84489706133297-462.84444346893628-462.84461311997717-462.84441041072540-462.84565765576502-462.84444512323262NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 6.7e-12 1.5e+00 -462.84379294835571 -462.84379294918949 0 -462.84379294868080-462.84379294728740-462.84379294728114 -462.84379294948423-462.84379294882041-462.84379294969148-462.84379294882041-462.84379294919808-462.84379295019693-462.84379295046790-462.84379295073632-462.84379295114286-462.84379295228609-462.84379294813044-462.84379294918949-462.84379294945001-462.84379294831325-462.84379294874566-462.84379294822901-462.84379295126377-462.84379294831734NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
Pimd/regtest-1/h2o_pint_constraints_exact.inp 9 2.0e-14 4.6e-15 2.0e+00 2.8127812079331727E-003 0.002812781207933174 0 2.8127812079331805E-0032.812781207933180E-0032.8127812079331805E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331610E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.81278120793318487E-32.8127812079331740E-003Pimd/regtest-1/h2o_pint_constraints_exact.inp
Pimd/regtest-1/h2o_pint_constraints_nose.inp 9 2.0e-14 2.3e-15 2.0e+00 9.7527488124538198E-003 0.0097527488124538198 0 9.7527488124538424E-0039.752748812453808E-0039.7527488124538424E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538285E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.75274881245383717E-39.7527488124538198E-003Pimd/regtest-1/h2o_pint_constraints_nose.inp
Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 1.2e-14 2.5e+00 2.8542777100474888E-003 0.0028542777100474962 0 2.8542777100474866E-0032.854277710047489E-0032.8542777100474866E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100475144E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.85427771004753044E-32.8542777100474962E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 6.3e-15 2.0e+00 1.0721132870718006E-002 0.010721132870718077 0 1.0721132870718009E-0021.072113287071807E-0021.0721132870718009E-0021.0721132870718070E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718041E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718056E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718025E-21.0721132870718077E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 6.0e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629521 0 1.0723685835629493E-0021.072368583562948E-0021.0723685835629493E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629465E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.07236858356294564E-21.0723685835629529E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 4.4e-15 1.0e+00 -17.129537082566628 -17.129537082566625 0 -17.129537082566635-17.1295370825667-17.129537082566642-17.129537082566625-17.129537082566625-17.129537082566603-17.129537082566650-17.129537082566628-17.129537082566603-17.129537082566621-17.129537082566603-17.129537082566600-17.129537082566635-17.129537082566571-17.129537082566674-17.129537082566642-17.129537082566596-17.129537082566561-17.129537082566603-17.129537082566639-17.129537082566625-17.129537082566625Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 6.4e-10 3.1e+00 -17.1295368929579 -17.129536882732648 0 -17.129536882732708-17.1295368827327-17.129536882732637-17.129536882732701-17.129536882732697-17.129536882732658-17.129536882732694-17.129536882619892-17.129536882619849-17.129536882619824-17.129536882619885-17.129536882619885-17.129536882619849-17.129536882619863-17.129536882732705-17.129536882732737-17.129536882732648-17.129536882619885-17.129536882732722-17.129536882732637-17.129536893673595-17.129536882619885Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 1.0e-14 4.1e-15 1.0e+00 -17.137404051037059 -17.137404051037041 0 -17.137404051037041-17.1374040510370-17.137404051037052-17.137404051037052-17.137404051037056-17.137404051037027-17.137404051036984-17.137404051037056-17.137404051037016-17.137404051037002-17.137404051037024-17.137404051036970-17.137404051037027-17.137404051037048-17.137404051036970-17.137404051037077-17.137404051037041-17.137404051037048-17.137404051037088-17.137404051037045-17.137404051037024-17.137404051037056Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 2.6e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277851E-0021.150348772527786E-0021.1503487725277851E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277888E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.15034877252778306E-21.1503487725277858E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 1.3e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954389E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544192E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544138E-005-2.1415575929544138E-5-2.1415575929544179E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-13 1.2e-13 1.7e+00 -1.4377236656991897E-005 -1.4377236656991926e-05 0 -1.4377236656991880E-005-1.437723665699362E-005-1.4377236656991880E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991902E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991897E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991880E-005-1.43772366569919139E-5-1.4377236656991926E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 1.0e-13 8.0e-14 1.3e+00 1.0708166830830485E-003 0.0010708166830830544 0 1.0708166830830596E-0031.070816683083071E-0031.0708166830830596E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830831400E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.07081668308305761E-31.0708166830830544E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 2.9e-14 3.4e+00 1.0716120146125518E-003 0.0010716120146125447 0 1.0716120146125410E-0031.071612014612575E-0031.0716120146125410E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125670E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125759E-31.0716120146125447E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 1.6e-14 4.3e+00 1.0717546824070511E-003 0.0010717546824070656 0 1.0717546824070623E-0031.071754682407083E-0031.0717546824070623E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070682E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.07175468240705237E-31.0717546824070656E-003Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 5.0e-16 1.0e+00 0.32999751991202331 0.32999751991202314 0 0.329997519912023310.3299975199120230.329997519912023310.329997519912023140.329997519912023140.329997519912023250.329997519912023200.329997519912023250.329997519912023200.329997519912023140.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023090.329997519912023200.329997519912023200.329997519912023250.329997519912023090.329997519912023250.329997519912023140.32999751991202314Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 1.3e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954389E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544192E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544138E-005-2.1415575929544138E-5-2.1415575929544179E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 6.6e-16 1.0e+03 3.2848032583585659E-004 0.00032848032583585626 0 3.2848032583585626E-0043.284803258358565E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.28480325835856261E-43.2848032583585626E-004Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 1.7e-16 1.0e+03 3.1056893819001927E-004 0.00031056893819001905 0 3.1056893819001900E-0043.105689381900191E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001900E-0043.10568938190019053E-43.1056893819001905E-004Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 1.1e-13 2.7e+00 -3.5646497002020765 -3.5646497002021591 0 -3.5646497002021840-3.56464970020224-3.5646497002021627-3.5646497002022728-3.5646497002022586-3.5646497002020938-3.5646497002021591-3.5646497002020938-3.5646497002022515-3.5646497002020809-3.5646497002022586-3.5646497002021702-3.5646497002021493-3.5646497002021422-3.5646497002022275-3.5646497002021662-3.5646497002021591-3.5646497002020956-3.5646497002020596-3.5646497002020774-3.5646497002017661-3.5646497002020596Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 2.1e-14 3.8e+00 9.5780711530210407 9.5780711530209519 0 9.57807115302095729.578071153020889.57807115302099289.57807115302093599.57807115302092179.57807115302102129.57807115302090229.57807115302102129.57807115302086669.57807115302104439.57807115302085959.57807115302091829.57807115302111719.57807115302093959.57807115302090759.57807115302097329.57807115302095199.57807115302102129.57807115302104259.57807115302102129.57807115302075129.5780711530210425Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 9.3e-15 1.0e+03 218.99114652708764 218.99114652708704 0 218.99114652708667218.991146527087218.99114652708789218.99114652708636218.99114652708636218.99114652708553218.99114652708752218.99114652708553218.99114652708752218.99114652708661218.99114652708721218.99114652708744218.99114652708704218.99114652708681218.99114652708786218.99114652708684218.99114652708715218.99114652708553218.99114652708826218.99114652708909218.99114652708766218.99114652708823Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 1.4e-13 2.1e+01 3.1079980573539614 3.1079980573536505 0 3.10799805735321003.107998057353613.10799805735365053.10799805735345023.10799805735342183.10799805735396143.10799805735364963.10799805735396143.10799805735345073.10799805735370653.10799805735343603.10799805735370653.10799805735359283.10799805735343603.10799805735407203.10799805735349333.10799805735337923.10799805735395743.10799805735391923.10799805735396143.10799805735391173.1079980573539192Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 1.1e-13 2.7e+01 3.1097152626523572 3.1097152626526627 0 3.10971526265281823.109715262652783.10971526265261923.10971526265281993.10971526265274803.10971526265235723.10971526265272003.10971526265235723.10971526265272003.10971526265273383.10971526265276313.10971526265279153.10971526265262013.10971526265266273.10971526265256333.10971526265280533.10971526265300423.10971526265234973.10971526265233723.10971526265235723.10971526265232083.1097152626523368Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 1.3e-11 3.1e+01 8.5170440538048666 8.51704405380503 0 8.51704405380506568.517044053915198.51704405380525038.51704405380511538.51704405380510478.51704405380479208.51704405380514378.51704405380486668.51704405380501588.51704405380457538.51704405380518648.51704405380527168.51704405380503008.51704405380504438.51704405380527168.51704405380542808.51704405380487378.51704405380488798.51704405380482758.51704405380479208.51704405380485958.5170440538048489Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 2.7e-13 1.1e+02 3.1102704018032394 3.1102704018034855 0 3.11027040180349883.110270401804323.11027040180310003.11027040180352903.11027040180356273.11027040180323853.11027040180385493.11027040180323853.11027040180344283.11027040180348553.11027040180342063.11027040180405303.11027040180361343.11027040180384073.11027040180346683.11027040180362763.11027040180355653.11027040180324123.11027040180324393.11027040180323853.11027040180320923.1102704018032439Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-striding.inp 9 1.0e-11 6.9e-15 1.0e+03 9.2149634888323367E-002 0.092149634888323062 0 9.2149634888323062E-0029.214963488832284E-0029.2149634888323062E-0029.2149634888322743E-0029.2149634888322743E-0029.2149634888322771E-0029.2149634888323700E-0029.2149634888322771E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323020E-0029.2149634888323700E-0029.2149634888322951E-0029.2149634888322771E-0029.2149634888323700E-0029.2149634888323367E-0029.21496348883228678E-29.2149634888323700E-002Pimd/regtest-2/water-in-helium-striding.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 2.3e-13 4.3e+01 -4.2435303435780906E-004 -0.00042435303435776743 0 -4.2435303435783866E-004-4.243530343578650E-004-4.2435303435783866E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435784814E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.24353034357781303E-4-4.2435303435776743E-004Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 2.9e-14 3.4e+00 1.0713749938279485E-003 0.0010713749938279322 0 1.0713749938279483E-0031.071374993827956E-0031.0713749938279483E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279448E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.07137499382790099E-31.0713749938279322E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 1.4e-14 7.2e+00 1.0713489620190466E-003 0.0010713489620190631 0 1.0713489620190581E-0031.071348962019067E-0031.0713489620190581E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190781E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190562E-0031.071348962019072E-31.0713489620190631E-003Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07357205844602 -4.07357205844602 0 -4.07357205844602-4.07357205844602-4.07357205844602 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330 -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/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1050091079608704 -4.1050091079608704 0 -4.10500910796087-4.10500910796087-4.10500910796087 -4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802037711499 0 -4.07358020377115-4.07358020377115-4.07358020377115 -4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1049845014555002 -4.1049845014555002 0 -4.10498450145550-4.10498450145550-4.10498450145550 -4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330 -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 2.6e-15 1.0e+00 -4.10169797261567 -4.1016979726156704 0 -4.10169797261567-4.10169797261567-4.10169797261566 -4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07060757309577 -4.0706075730957698 0 -4.07060757309577-4.07060757309577-4.07060757309577 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 2.0e-11 1.4e-11 1.4e+00 -5.23877205327694 -5.2387720532361302 0 -5.23877205322360-5.23877205325638-5.23877205322394-5.23877205329228-5.23877205329375-5.23877205322300-5.23877205323568-5.23877205322385-5.23877205323607-5.23877205323613-5.23877205323613-5.23877205323685-5.23877205325295-5.23877205325243-5.23877205323518-5.23877205323568-5.23877205323706-5.23877205322588-5.23877205323668-5.23877205322489 -5.23877205330917QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 2.0e-13 4.3e-14 4.7e+00 -16.70851092184132 -16.708510921842741 0 -16.70851092184273-16.70851092184304-16.70851092184273-16.70851092184203-16.70851092184203-16.70851092184273-16.70851092184274-16.70851092184273-16.70851092184273-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184273-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184273-16.70851092184274 -16.70851092184205QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 2.0e-13 1.4e-13 1.5e+00 -16.76034008277382 -16.760340082773769 0 -16.76034008277377-16.76034008277547-16.76034008277377-16.76034008277601-16.76034008277601-16.76034008277373-16.76034008277372-16.76034008277377-16.76034008277377-16.76034008277377-16.76034008277377-16.76034008277373-16.76034008277387-16.76034008277378-16.76034008277378-16.76034008277372-16.76034008277372-16.76034008277378-16.76034008277377-16.76034008277378 -16.76034008277608QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.597772144699999 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447 -16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 2.0e-13 1.8e-13 1.1e+00 -16.85836829399367 -16.858368293996499 0 -16.85836829399654-16.85836829399698-16.85836829399347-16.85836829399430-16.85836829399468-16.85836829399654-16.85836829399650-16.85836829399617-16.85836829399650-16.85836829399621-16.85836829399654-16.85836829399654-16.85836829399625-16.85836829399654-16.85836829399654-16.85836829399651-16.85836829399654-16.85836829399343-16.85836829399343-16.85836829399654 -16.85836829399361QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 8.0e-13 4.4e-13 1.8e+00 -16.67363982385439 -16.673639823862491 0 -16.67363982386249-16.67363982385520-16.67363982386249-16.67363982386406-16.67363982386406-16.67363982386249-16.67363982386120-16.67363982386249-16.67363982386257-16.67363982386120-16.67363982386120-16.67363982386120-16.67363982386722-16.67363982386869-16.67363982386120-16.67363982386257-16.67363982386120-16.67363982386249-16.67363982386218-16.67363982386249 -16.67363982385618QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.180843444800001 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448 -17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1591059585 -17.1591059585 0 -17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585 -17.1591059585QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.180813038499998 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385 -17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.180826388700002 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887 -17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 6.0e-12 5.7e-12 1.0e+00 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106396-17.4328106396-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395 -17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
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QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp 1 2.0e-13 9.3e-14 2.1e+00 -16.28646466174783 -16.28646466174871 0 -16.28646466174877-16.28646466174952-16.28646466174756-16.28646466174838-16.28646466174871-16.28646466174938-16.28646466175009-16.28646466174945-16.28646466174816-16.28646466174813-16.28646466174800-16.28646466174785-16.28646466174796-16.28646466174904-16.28646466174831-16.28646466175009-16.28646466174968-16.28646466174973-16.28646466174920-16.28646466174958-16.28646466174849-16.28646466174719QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp 1 2.0e-13 1.2e-13 1.7e+00 -14.20640099562936 -14.206400995628901 0 -14.20640099562864-14.20640099563061-14.20640099562890-14.20640099562889-14.20640099562789-14.20640099562787-14.20640099562926-14.20640099562881-14.20640099562904-14.20640099562826-14.20640099562889-14.20640099562820-14.20640099562840-14.20640099562883-14.20640099562901-14.20640099562990-14.20640099562941-14.20640099562931-14.20640099562919-14.20640099562933-14.20640099562997-14.20640099562788QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp 1 2.0e-13 5.8e-14 3.5e+00 -14.20640099562948 -14.20640099562905 0 -14.20640099562904-14.20640099562987-14.20640099562864-14.20640099562843-14.20640099562900-14.20640099562889-14.20640099562943-14.20640099562899-14.20640099562911-14.20640099562899-14.20640099562880-14.20640099562905-14.20640099562971-14.20640099562914-14.20640099562958-14.20640099562944-14.20640099562854-14.20640099562864-14.20640099562985-14.20640099562910-14.20640099562925-14.20640099562952QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 2.0e-13 7.8e-14 2.6e+00 -14.20640099562919 -14.206400995629171 0 -14.20640099563012-14.20640099562899-14.20640099562956-14.20640099562880-14.20640099562884-14.20640099562930-14.20640099562899-14.20640099562896-14.20640099562943-14.20640099562903-14.20640099562943-14.20640099562896-14.20640099563006-14.20640099563016-14.20640099562917-14.20640099562902-14.20640099563001-14.20640099562926-14.20640099562894-14.20640099562989-14.20640099562953-14.20640099562806QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp 1 2.0e-13 5.6e-14 3.6e+00 -14.93841856836989 -14.93841856837053 0 -14.93841856837119-14.93841856837123-14.93841856837085-14.93841856837005-14.93841856836993-14.93841856836969-14.93841856837008-14.93841856837104-14.93841856836977-14.93841856837035-14.93841856837092-14.93841856837057-14.93841856837031-14.93841856837095-14.93841856837053-14.93841856837045-14.93841856837084-14.93841856837133-14.93841856837106-14.93841856837005-14.93841856837047-14.93841856837050QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5593809076 -14.5593809076 0 -14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076-14.5593809076QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp
QMMM/QS/regtest-3/constr.inp 7 7.0e-12 0.0e+00 7.0e+02 -28.231415141199999 -28.231415141100001 0 -28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411-28.2314151411QMMM/QS/regtest-3/constr.inp
QMMM/QS/regtest-3/constr_hb_mm.inp 1 2.0e-13 1.8e-13 1.1e+00 -30.72831524249530 -30.72831524249899 0 -30.72831524249899-30.72831524249351-30.72831524249899-30.72831524249637-30.72831524249602-30.72831524249899-30.72831524249911-30.72831524249899-30.72831524249912-30.72831524249913-30.72831524249913-30.72831524249912-30.72831524249870-30.72831524249869-30.72831524249912-30.72831524249910-30.72831524249911-30.72831524249899-30.72831524249911-30.72831524249900-30.72831524249890-30.72831524249789QMMM/QS/regtest-3/constr_hb_mm.inp
QMMM/QS/regtest-3/constr_hb_qm.inp 1 9.0e-14 1.1e-13 8.5e-01 -30.55019251858206 -30.550192518583739 1 -30.55019251858247-30.55019251858052-30.55019251858248-30.55019251858233-30.55019251858246-30.55019251858247-30.55019251858376-30.55019251858248-30.55019251858375-30.55019251858374-30.55019251858394-30.55019251858469-30.55019251858384-30.55019251858348-30.55019251858377-30.55019251858377-30.55019251858376-30.55019251858248-30.55019251858377-30.55019251858247-30.55019251858472-30.55019251858394QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 2.0e-13 4.8e-14 4.1e+00 -487.25602648630161 -487.25602648638977 0 -487.25602648638238-487.25602648636618-487.25602648638358-487.25602648637266-487.25602648638358-487.25602648638244-487.25602648638994-487.25602648638227-487.25602648638977-487.25602648639108-487.25602648639108-487.25602648638977-487.25602648638989-487.25602648638824-487.25602648638994-487.25602648639119-487.25602648639006-487.25602648638346-487.25602648638994-487.25602648638369-487.25602648638983-487.25602648637658QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 3.0e-13 3.0e-14 1.0e+01 -487.31898448582240 -487.31898448590175 0 -487.31898448589186-487.31898448590084-487.31898448590039-487.31898448590755-487.31898448591613-487.31898448589914-487.31898448590175-487.31898448589715-487.31898448590164-487.31898448590186-487.31898448589777-487.31898448590050-487.31898448590289-487.31898448589652-487.31898448590277-487.31898448590289-487.31898448590289-487.31898448589317-487.31898448590289-487.31898448589823-487.31898448590289-487.31898448590738QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 2.0e-13 2.2e-14 8.9e+00 -488.02714102063817 -488.02714102071303 0 -488.02714102071303-488.02714102071974-488.02714102071303-488.02714102071695-488.02714102071695-488.02714102071303-488.02714102071303-488.02714102071286-488.02714102071297-488.02714102071286-488.02714102071297-488.02714102071286-488.02714102071286-488.02714102071297-488.02714102071303-488.02714102071303-488.02714102071303-488.02714102071297-488.02714102071297-488.02714102071303-488.02714102071297-488.02714102072395QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
QMMM/QS/regtest-3/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.171314409828E+02 -17.131440982800001 0 -0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 2.0e-10 7.2e-11 2.8e+00 -291.98859134043812 -291.98859131951917 0 -291.98859131205728-291.98859131977974-291.98859131167444 -291.98859131201874-291.98859131279374-291.98859131220831-291.98859134028930-291.98859133999338-291.98859134019887-291.98859134028874-291.98859134024377-291.98859133989356-291.98859134043209-291.98859131183400-291.98859131226294-291.98859131226186-291.98859134025258-291.98859131222349-291.98859131212129-291.98859131951917-291.98859134063485QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 2.6e-13 3.9e+00 -14.78512402427952 -14.78512402427978 0 -14.78512402428359-14.78512402427924-14.78512402428089 -14.78512402428038-14.78512402427728-14.78512402428064-14.78512402427909-14.78512402427872-14.78512402427985-14.78512402427756-14.78512402427932-14.78512402427600-14.78512402427993-14.78512402427718-14.78512402428072-14.78512402428073-14.78512402428145-14.78512402427984-14.78512402427920-14.78512402427959-14.78512402427978QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 2.4e-13 2.9e+01 -0.08375440741138 -0.083754407411380002 0 -0.08375440741138-0.08375440741140-0.08375440741138 -0.08375440741140-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 1.5e-11 2.6e+00 -0.03306937253896 -0.033069372539569999 0 -0.03306937254006-0.03306937253962-0.03306937253985 -0.03306937253983-0.03306937253981-0.03306937253979-0.03306937253907-0.03306937253922-0.03306937253925-0.03306937253925-0.03306937253914-0.03306937253941-0.03306937253926-0.03306937253977-0.03306937253979-0.03306937253979-0.03306937253926-0.03306937253979-0.03306937253957-0.03306937253957-0.03306937253912QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 1.2e-13 5.9e+01 -0.08375440741161 -0.083754407411579995 0 -0.08375440741158-0.08375440741159-0.08375440741158 -0.08375440741159-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741159QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 4.0e-11 1.7e-11 2.4e+00 -0.03306936689191 -0.033069366892469997 0 -0.03306936689265-0.03306936689247-0.03306936689250 -0.03306936689287-0.03306936689281-0.03306936689286-0.03306936689191-0.03306936689213-0.03306936689206-0.03306936689206-0.03306936689221-0.03306936689209-0.03306936689200-0.03306936689271-0.03306936689286-0.03306936689286-0.03306936689191-0.03306936689286-0.03306936689279-0.03306936689243-0.03306936689212QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 2.0e-13 1.4e-13 1.4e+00 -16.691503876246994 -16.691503876245211 0 -16.691503876245207-16.691503876247342-16.691503876245211 -16.691503876247520-16.691503876245207-16.691503876245207-16.691503876245214-16.691503876245207-16.691503876245214-16.691503876245214-16.691503876245214-16.691503876245207-16.691503876245211-16.691503876245207-16.691503876245211-16.691503876245211-16.691503876245211-16.691503876245207-16.691503876245211-16.691503876245203-16.691503876247427QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 6.3e-12 8.0e+01 0.318940758387 0.31894075838800001 0 0.3189407583880.3189407583880.3189407583890.3189407583890.3189407583880.3189407583880.318940758388 0.3189407583870.3189407583880.318940758389 0.3189407583890.3189407583900.318940758387 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp 75 5.0e-10 6.3e-12 8.0e+01 0.318940758387 0.31894075838800001 0 0.3189407583880.3189407583880.3189407583890.3189407583890.3189407583880.3189407583880.318940758388 0.3189407583870.3189407583880.318940758388 0.3189407583880.3189407583900.318940758387 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp 11 1.0e-09 2.9e-11 3.4e+01 -2.564762048904492 -2.564762048144682 0 -2.564762048176670-2.564762048082681-2.564762048145774-2.564762048139899-2.564762048156290-2.564762048211970-2.564762048144682 -2.564762048113333-2.564762048076668-2.564762048072410 -2.564762048092264-2.564762048219663-2.564762048156142 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 3.8e-11 5.2e+01 -2.564762048791228 -2.5647620481109801 0 -2.564762048087037-2.564762048109020-2.564762048112702-2.564762048071563-2.564762048125321-2.564762048209160-2.564762048124575 -2.564762048076402-2.564762048124611-2.564762048110980 -2.564762048186486-2.564762048033790-2.564762048047829 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp 1 2.0e-11 7.1e-12 2.8e+00 -2.95332848940723 -2.9533284894282099 0 -2.95332848942821-2.95332848942864-2.95332848942800-2.95332848942880-2.95332848942873-2.95332848942859-2.95332848942797 -2.95332848940736-2.95332848942797-2.95332848942834 -2.95332848942813-2.95332848942884-2.95332848940755 QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp 7 7.0e-12 3.6e-12 2.0e+00 -28.042197352500001 -28.042197352599999 0 -28.0421973526-28.0421973525-28.0421973526 -28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526 -28.0421973526-28.0421973526 -28.0421973526QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp 1 2.0e-13 1.2e-13 1.6e+00 -156.88271046728136 -156.88271046730753 0 -156.88271046730762-156.88271046728815-156.88271046730765 -156.88271046729250-156.88271046730782-156.88271046730745-156.88271046730785-156.88271046730750-156.88271046730756-156.88271046730756-156.88271046730756-156.88271046730762-156.88271046730759-156.88271046730748-156.88271046730753-156.88271046730745 -156.88271046730753-156.88271046730753 -156.88271046728821QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp 1 7.0e-14 5.7e-14 1.2e+00 -16.93909155475008 -16.939091554750139 0 -16.93909155475013-16.93909155475051-16.93909155475014 -16.93909155475110-16.93909155475014-16.93909155475014-16.93909155475014-16.93909155475014-16.93909155475012-16.93909155475015-16.93909155475014-16.93909155475014-16.93909155475016-16.93909155475011-16.93909155475012-16.93909155475013 -16.93909155475013-16.93909155475015 -16.93909155475109QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 5.7e-12 1.8e+00 -17.6043379384 -17.6043379384 0 -0.176043379384E+02-0.176043379384E+02-0.176043379384E+02 -0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02 -0.176043379384E+02-0.176043379384E+02 -0.176043379384E+02QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp 1 4.0e-12 4.3e-13 9.3e+00 -1.11673069976103 -1.11673069976302 0 -1.11673069976280-1.11673069976350-1.11673069976270 -1.11673069976320-1.11673069976270-1.11673069976312-1.11673069976270-1.11673069976302-1.11673069976307-1.11673069976307-1.11673069976302-1.11673069976325-1.11673069976330-1.11673069976302-1.11673069976312-1.11673069976312-1.11673069976280-1.11673069976302-1.11673069976280-1.11673069976269-1.11673069976318QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp 1 4.0e-12 3.6e-13 1.1e+01 -1.11673069976103 -1.1167306997631199 0 -1.11673069976280-1.11673069976350-1.11673069976280 -1.11673069976287-1.11673069976280-1.11673069976312-1.11673069976280-1.11673069976312-1.11673069976302-1.11673069976312-1.11673069976312-1.11673069976352-1.11673069976330-1.11673069976312-1.11673069976312-1.11673069976312-1.11673069976282-1.11673069976312-1.11673069976274-1.11673069976312-1.11673069976306QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp 1 4.0e-12 2.1e-13 1.9e+01 -1.15440438005054 -1.15440438005046 0 -1.15440438005046-1.15440438005051-1.15440438005046 -1.15440438005056-1.15440438005048-1.15440438005040-1.15440438005048-1.15440438005040-1.15440438005040-1.15440438005040-1.15440438005039-1.15440438005070-1.15440438005070-1.15440438005040-1.15440438005040-1.15440438005062-1.15440438005067-1.15440438005040-1.15440438005068-1.15440438005062-1.15440438005041QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp 1 4.0e-12 4.5e-13 8.9e+00 -1.11673069976121 -1.1167306997632001 0 -1.11673069976289-1.11673069976368-1.11673069976289 -1.11673069976359-1.11673069976289-1.11673069976320-1.11673069976299-1.11673069976320-1.11673069976320-1.11673069976315-1.11673069976320-1.11673069976343-1.11673069976370-1.11673069976331-1.11673069976320-1.11673069976326-1.11673069976299-1.11673069976331-1.11673069976299-1.11673069976287-1.11673069976336QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp 1 2.0e-13 9.9e-14 2.0e+00 -1.11520145054562 -1.1152014505455601 0 -1.11520145054562-1.11520145054545-1.11520145054561 -1.11520145054558-1.11520145054553-1.11520145054555-1.11520145054554-1.11520145054556-1.11520145054560-1.11520145054556-1.11520145054556-1.11520145054556-1.11520145054554-1.11520145054551-1.11520145054555-1.11520145054556-1.11520145054551-1.11520145054552-1.11520145054558-1.11520145054559-1.11520145054553QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0e-13 1.7e-13 3.5e+00 -28.00745026098060 -28.007450260973851 0 -28.00745026096910-28.00745026097088-28.00745026097385 -28.00745026097697-28.00745026097358-28.00745026097434-28.00745026097777-28.00745026097293-28.00745026097203-28.00745026097064-28.00745026097384-28.00745026097388-28.00745026097417-28.00745026097765-28.00745026097254-28.00745026097471-28.00745026097245-28.00745026097490-28.00745026097418-28.00745026096983-28.00745026097680QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
QMMM/QS/regtest-shell-pol/input_rigid.inp 11 1.0e-11 2.9e-12 3.4e+00 -178.836492429973987 -178.83649242905625 0 -178.836492429526658-178.836492428798692-178.836492429519666 -178.836492429583359-178.836492429543114-178.836492429501305-178.836492428931081-178.836492429056250-178.836492429022627-178.836492429002817-178.836492429035957-178.836492428992045-178.836492428943075-178.836492429557694-178.836492429496928-178.836492429514578-178.836492428920934-178.836492429483116-178.836492429536207-178.836492428753729-178.836492428997332QMMM/QS/regtest-shell-pol/input_rigid.inp
QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 2.9e-12 3.5e+00 -178.836492433542986 -178.83649243262613 0 -178.836492433129649-178.836492432350894-178.836492433052740 -178.836492433137749-178.836492433086619-178.836492433047852-178.836492432486239-178.836492432626130-178.836492432569770-178.836492432575426-178.836492432580854-178.836492432544901-178.836492432524665-178.836492433106145-178.836492433052371-178.836492433066695-178.836492432501274-178.836492433042878-178.836492433131070-178.836492432320682-178.836492432543423QMMM/QS/regtest-shell-pol/input_shell.inp
QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.663397284084E+03 -663.39728408400003 0 -0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -481.71605988300001 -481.71605988300001 0 -0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716