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:LABEL1: Calculations in /home/togo/research/wien2k/NaCl/no-sym/NaCl-002
:LABEL2: on kelmis at Fri May 27 18:14:08 JST 2011
:LABEL3: using WIEN2k_11.1 (Release 5/4/2011) in /usr/local/calc/WIEN2k_11
---------
:ITE031: 31. ITERATION
---------
:NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Title
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 9947.00586
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 180 180 180 Factor: 2.00
ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00
:EFG001: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 0.00003 0.00000 0.00048 0.00000
0.00004 0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403
-0.0439 0.1061 1.0000
-0.0336 1.0000 -0.1076
:ANG001: ANGLE WITH OLD X-AXIS = 3.2
:ETA001: ASYMM. ETA = 0.39440
ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00
:EFG002: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 0.00004 0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000
0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494
0.0429 -0.1096 1.0000
0.0616 1.0000 0.1068
:ANG002: ANGLE WITH OLD X-AXIS = 4.3
:ETA002: ASYMM. ETA = 0.52912
ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00
:EFG003: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000
0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382
0.0438 1.0000 -0.1060
-0.0336 0.1075 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 3.2
:ETA003: ASYMM. ETA = 0.39424
ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00
:EFG004: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000
0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569
-0.0428 1.0000 0.1095
0.0616 -0.1066 1.0000
:ANG004: ANGLE WITH OLD X-AXIS = 4.3
:ETA004: ASYMM. ETA = 0.52930
ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00
:EFG005: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000
-0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403
-0.0439 -0.1061 1.0000
0.0336 1.0000 0.1076
:ANG005: ANGLE WITH OLD X-AXIS = 3.2
:ETA005: ASYMM. ETA = 0.39440
ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00
:EFG006: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000
-0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494
0.0429 0.1096 1.0000
-0.0616 1.0000 -0.1068
:ANG006: ANGLE WITH OLD X-AXIS = 4.3
:ETA006: ASYMM. ETA = 0.52912
ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00
:EFG007: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 0.00003 0.00000 0.00021 0.00000
-0.00004 0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382
0.0438 1.0000 0.1060
0.0336 -0.1075 1.0000
:ANG007: ANGLE WITH OLD X-AXIS = 3.2
:ETA007: ASYMM. ETA = 0.39424
ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00
:EFG008: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000
-0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569
-0.0428 1.0000 -0.1095
-0.0616 0.1066 1.0000
:ANG008: ANGLE WITH OLD X-AXIS = 4.3
:ETA008: ASYMM. ETA = 0.52929
ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00
:EFG009: EFG = 0.01540 *10**21 V / m**2
V20 TOT/SRF= -0.00655 -0.00002
V22 TOT/SRF= 0.01161 0.00004
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.01540 0.00001 0.00000 0.01540 0.00000 0.00000
0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000
0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000
0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG009: ANGLE WITH OLD X-AXIS = 0.0
:ETA009: ASYMM. ETA = 0.01740
ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00
:EFG010: EFG = -0.01587 *10**21 V / m**2
V20 TOT/SRF= 0.00698 0.00000
V22 TOT/SRF= -0.01183 -0.00002
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000
0.00001 0.00780 0.00000 0.00000 0.00780 0.00000
0.00000 0.00000 0.00806 0.00000 0.00000 0.00806
MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000
-0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG010: ANGLE WITH OLD X-AXIS = 0.0
:ETA010: ASYMM. ETA = 0.01669
ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00
:EFG011: EFG = 0.00105 *10**21 V / m**2
V20 TOT/SRF= -0.00019 -0.00004
V22 TOT/SRF= -0.00094 -0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00105 0.00000 0.00000 0.00105 0.00000
0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG011: ANGLE WITH OLD X-AXIS = 0.0
:ETA011: ASYMM. ETA = 0.58084
ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00
:EFG012: EFG = -0.00123 *10**21 V / m**2
V20 TOT/SRF= 0.00050 0.00003
V22 TOT/SRF= 0.00094 0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000
0.00000 0.00000 0.00058 0.00000 0.00000 0.00058
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG012: ANGLE WITH OLD X-AXIS = 0.0
:ETA012: ASYMM. ETA = 0.05999
ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00
:EFG013: EFG = 0.00131 *10**21 V / m**2
V20 TOT/SRF= 0.00114 0.00010
V22 TOT/SRF= -0.00017 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000
0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001
-0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG013: ANGLE WITH OLD X-AXIS = 0.0
:ETA013: ASYMM. ETA = 0.25956
ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00
:EFG014: EFG = -0.00096 *10**21 V / m**2
V20 TOT/SRF= -0.00083 -0.00011
V22 TOT/SRF= 0.00017 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 0.00031 0.00000 0.00000 -0.00096 0.00000
0.00000 0.00000 -0.00096 0.00000 0.00000 0.00031
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0001
0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG014: ANGLE WITH OLD X-AXIS = 0.0
:ETA014: ASYMM. ETA = 0.35451
ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00
:EFG015: EFG = -0.00033 *10**21 V / m**2
V20 TOT/SRF= 0.00026 0.00001
V22 TOT/SRF= -0.00018 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 0.00003 0.00000 0.00000 0.00003 0.00000
0.00000 0.00000 0.00030 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG015: ANGLE WITH OLD X-AXIS = 0.0
:ETA015: ASYMM. ETA = 0.81692
ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00
:EFG016: EFG = -0.00021 *10**21 V / m**2
V20 TOT/SRF= 0.00005 -0.00002
V22 TOT/SRF= 0.00018 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00015 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000
0.00000 0.00000 0.00006 0.00000 0.00000 0.00006
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG016: ANGLE WITH OLD X-AXIS = 0.0
:ETA016: ASYMM. ETA = 0.42236
ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00
:EFG017: EFG = -0.00339 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= -0.00331 -0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000
-0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00017
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000
0.9913 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG017: ANGLE WITH OLD X-AXIS = 44.7
:ETA017: ASYMM. ETA = 0.90244
ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00
:EFG018: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00008 -0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000
-0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000
1.0000 -0.9983 0.0000
0.0000 0.0000 1.0000
:ANG018: ANGLE WITH OLD X-AXIS = 45.0
:ETA018: ASYMM. ETA = 0.92260
ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00
:EFG019: EFG = -0.00341 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= 0.00332 0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000
0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000
0.00000 0.00000 0.00016 0.00000 0.00000 0.00016
MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000
-0.9914 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG019: ANGLE WITH OLD X-AXIS = 44.8
:ETA019: ASYMM. ETA = 0.90315
ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00
:EFG020: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00008 0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000
0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9980 1.0000 0.0000
1.0000 0.9980 0.0000
0.0000 0.0000 1.0000
:ANG020: ANGLE WITH OLD X-AXIS = 134.9
:ETA020: ASYMM. ETA = 0.92921
ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00
:EFG021: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000
0.9599 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG021: ANGLE WITH OLD X-AXIS = 43.8
:ETA021: ASYMM. ETA = 0.19884
ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00
:EFG022: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000
1.0000 0.9802 0.0000
0.0000 0.0000 1.0000
:ANG022: ANGLE WITH OLD X-AXIS = 134.4
:ETA022: ASYMM. ETA = 0.18131
ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00
:EFG023: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 0.9596 0.0000
-0.9596 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG023: ANGLE WITH OLD X-AXIS = 43.8
:ETA023: ASYMM. ETA = 0.19854
ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00
:EFG024: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000
1.0000 -0.9803 0.0000
0.0000 0.0000 1.0000
:ANG024: ANGLE WITH OLD X-AXIS = 45.6
:ETA024: ASYMM. ETA = 0.17997
ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00
:EFG025: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00332 -0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
-0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000
0.0003 0.0003 1.0000
0.9522 1.0000 -0.0003
:ANG025: ANGLE WITH OLD X-AXIS = 43.6
:ETA025: ASYMM. ETA = 0.93989
ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00
:EFG026: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00008 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
-0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108
-0.0118 -0.0003 1.0000
0.2854 1.0000 0.0034
:ANG026: ANGLE WITH OLD X-AXIS = 15.9
:ETA026: ASYMM. ETA = 0.12216
ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00
:EFG027: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053
0.0053 0.0000 1.0000
0.0663 1.0000 -0.0004
:ANG027: ANGLE WITH OLD X-AXIS = 3.8
:ETA027: ASYMM. ETA = 0.02782
ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00
:EFG028: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8151
0.0000 0.8180 1.0000
1.0000 -0.0599 0.0488
:ANG028: ANGLE WITH OLD X-AXIS = 87.3
:ETA028: ASYMM. ETA = 0.00068
ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00
:EFG029: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00332 0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000
0.0003 -0.0003 1.0000
-0.9522 1.0000 0.0003
:ANG029: ANGLE WITH OLD X-AXIS = 43.6
:ETA029: ASYMM. ETA = 0.93989
ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00
:EFG030: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00008 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106
-0.0116 0.0003 1.0000
-0.2854 1.0000 -0.0033
:ANG030: ANGLE WITH OLD X-AXIS = 15.9
:ETA030: ASYMM. ETA = 0.12216
ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00
:EFG031: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063
0.0064 0.0000 1.0000
-0.0663 1.0000 0.0004
:ANG031: ANGLE WITH OLD X-AXIS = 3.8
:ETA031: ASYMM. ETA = 0.02782
ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00
:EFG032: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG -0.0599 -0.8283 1.0000
0.0000 1.0000 0.8313
1.0000 -0.0496 0.0599
:ANG032: ANGLE WITH OLD X-AXIS = 92.6
:ETA032: ASYMM. ETA = 0.00073
ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00
:EFG033: EFG = 0.00087 *10**21 V / m**2
V20 TOT/SRF= 0.00075 -0.00002
V22 TOT/SRF= -0.00032 0.00003
V22M TOT/SRF= -0.00005 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000
-0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000 0.00087
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001
0.0779 1.0000 0.0001
0.0001 -0.0001 1.0000
:ANG033: ANGLE WITH OLD X-AXIS = 4.5
:ETA033: ASYMM. ETA = 0.75848
ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00
:EFG034: EFG = 0.00062 *10**21 V / m**2
V20 TOT/SRF= 0.00054 0.00000
V22 TOT/SRF= 0.00005 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000
0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000
0.00000 0.00000 0.00062 0.00000 0.00000 0.00062
MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000
-0.0099 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG034: ANGLE WITH OLD X-AXIS = 0.6
:ETA034: ASYMM. ETA = 0.16224
ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00
:EFG035: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000
-0.0056 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG035: ANGLE WITH OLD X-AXIS = 0.3
:ETA035: ASYMM. ETA = 0.07092
ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00
:EFG036: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000
-0.0122 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG036: ANGLE WITH OLD X-AXIS = 0.7
:ETA036: ASYMM. ETA = 0.09755
ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00
:EFG037: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000
0.0087 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG037: ANGLE WITH OLD X-AXIS = 0.5
:ETA037: ASYMM. ETA = 0.08085
ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00
:EFG038: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000
-0.0092 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG038: ANGLE WITH OLD X-AXIS = 0.5
:ETA038: ASYMM. ETA = 0.09210
ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00
:EFG039: EFG = 0.00066 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00032 0.00000 0.00000 0.00066 0.00000
0.00000 0.00000 0.00066 0.00000 0.00000 -0.00032
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0039
0.0039 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG039: ANGLE WITH OLD X-AXIS = 0.2
:ETA039: ASYMM. ETA = 0.01032
ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00
:EFG040: EFG = 0.00065 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000
0.00000 0.00000 0.00065 0.00000 0.00000 0.00065
MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000
-0.0324 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG040: ANGLE WITH OLD X-AXIS = 1.9
:ETA040: ASYMM. ETA = 0.00401
ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00
:EFG041: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000
-0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
0.5901 -0.8581 -0.9723
:ANG041: ANGLE WITH OLD X-AXIS = 45.4
:ETA041: ASYMM. ETA = 0.93729
ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00
:EFG042: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920
-0.8354 0.4110 1.0000
-0.4330 1.0000 -0.7930
:ANG042: ANGLE WITH OLD X-AXIS = 42.6
:ETA042: ASYMM. ETA = 0.87817
ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00
:EFG043: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000
-0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
0.5899 -0.8579 0.9730
:ANG043: ANGLE WITH OLD X-AXIS = 45.4
:ETA043: ASYMM. ETA = 0.93713
ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00
:EFG044: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921
0.8357 -0.4116 1.0000
-0.4328 1.0000 0.7938
:ANG044: ANGLE WITH OLD X-AXIS = 42.6
:ETA044: ASYMM. ETA = 0.87748
ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00
:EFG045: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000
0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
-0.5901 0.8581 0.9723
:ANG045: ANGLE WITH OLD X-AXIS = 45.4
:ETA045: ASYMM. ETA = 0.93729
ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00
:EFG046: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920
-0.8354 -0.4110 1.0000
0.4330 1.0000 0.7930
:ANG046: ANGLE WITH OLD X-AXIS = 42.6
:ETA046: ASYMM. ETA = 0.87817
ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00
:EFG047: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000
0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
-0.5899 0.8579 -0.9730
:ANG047: ANGLE WITH OLD X-AXIS = 45.4
:ETA047: ASYMM. ETA = 0.93713
ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00
:EFG048: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921
0.8357 0.4116 1.0000
0.4328 1.0000 -0.7938
:ANG048: ANGLE WITH OLD X-AXIS = 42.6
:ETA048: ASYMM. ETA = 0.87748
ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00
:EFG049: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00826 0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 -0.6060 -0.0006
:ANG049: ANGLE WITH OLD X-AXIS = 58.8
:ETA049: ASYMM. ETA = 0.04360
ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00
:EFG050: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00829 0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 0.6795 -0.0004
:ANG050: ANGLE WITH OLD X-AXIS = 124.2
:ETA050: ASYMM. ETA = 0.08954
ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00
:EFG051: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
-0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000
0.0000 0.0000 1.0000
0.0128 1.0000 0.0000
:ANG051: ANGLE WITH OLD X-AXIS = 0.7
:ETA051: ASYMM. ETA = 0.62545
ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00
:EFG052: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
-0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000
0.0000 0.0000 1.0000
-0.0430 1.0000 0.0000
:ANG052: ANGLE WITH OLD X-AXIS = 2.5
:ETA052: ASYMM. ETA = 0.98632
ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00
:EFG053: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00826 -0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
-0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 0.6060 0.0006
:ANG053: ANGLE WITH OLD X-AXIS = 121.2
:ETA053: ASYMM. ETA = 0.04360
ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00
:EFG054: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00829 -0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
-0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 -0.6795 0.0004
:ANG054: ANGLE WITH OLD X-AXIS = 55.8
:ETA054: ASYMM. ETA = 0.08954
ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00
:EFG055: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000
0.0000 0.0000 1.0000
-0.0128 1.0000 0.0000
:ANG055: ANGLE WITH OLD X-AXIS = 0.7
:ETA055: ASYMM. ETA = 0.62545
ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00
:EFG056: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000
0.0000 0.0000 1.0000
0.0430 1.0000 0.0000
:ANG056: ANGLE WITH OLD X-AXIS = 2.5
:ETA056: ASYMM. ETA = 0.98632
ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00
:EFG057: EFG = 0.01152 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00382 -0.00005
V22M TOT/SRF= 0.00825 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00825 0.00000 0.01152 0.00000 0.00000
0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000
1.0000 -0.6388 0.0000
0.0000 0.0000 1.0000
:ANG057: ANGLE WITH OLD X-AXIS = 57.4
:ETA057: ASYMM. ETA = 0.15523
ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00
:EFG058: EFG = -0.01221 *10**21 V / m**2
V20 TOT/SRF= 0.00539 0.00005
V22 TOT/SRF= 0.00377 0.00005
V22M TOT/SRF= 0.00828 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000
0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000
1.0000 0.6433 0.0000
0.0000 0.0000 1.0000
:ANG058: ANGLE WITH OLD X-AXIS = 122.8
:ETA058: ASYMM. ETA = 0.02008
ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00
:EFG059: EFG = 0.01154 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00383 -0.00005
V22M TOT/SRF= -0.00826 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000
-0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000
1.0000 0.6386 0.0000
0.0000 0.0000 1.0000
:ANG059: ANGLE WITH OLD X-AXIS = 122.6
:ETA059: ASYMM. ETA = 0.15557
ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00
:EFG060: EFG = -0.01223 *10**21 V / m**2
V20 TOT/SRF= 0.00540 0.00005
V22 TOT/SRF= 0.00378 0.00005
V22M TOT/SRF= -0.00829 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000
-0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000
1.0000 -0.6429 0.0000
0.0000 0.0000 1.0000
:ANG060: ANGLE WITH OLD X-AXIS = 57.3
:ETA060: ASYMM. ETA = 0.01941
ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00
:EFG061: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000
-0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000
0.0194 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG061: ANGLE WITH OLD X-AXIS = 1.1
:ETA061: ASYMM. ETA = 0.60095
ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00
:EFG062: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000
-0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000
-0.0204 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG062: ANGLE WITH OLD X-AXIS = 1.2
:ETA062: ASYMM. ETA = 0.81448
ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00
:EFG063: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000
0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000
-0.0193 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG063: ANGLE WITH OLD X-AXIS = 1.1
:ETA063: ASYMM. ETA = 0.60087
ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00
:EFG064: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00004 0.00000 0.00088 0.00000 0.00000
0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000
0.0203 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG064: ANGLE WITH OLD X-AXIS = 1.2
:ETA064: ASYMM. ETA = 0.81404
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 0.244 -0.013 0.186 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF007: 7.ATOM 0.243 -0.014 0.185 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF009: 9.ATOM 2.792 -2.792 0.030 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF010: 10.ATOM 2.807 -2.807 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF011: 11.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF012: 12.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF013: 13.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF014: 14.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF015: 15.ATOM 0.029 -0.002 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF016: 16.ATOM 0.029 -0.001 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF017: 17.ATOM 0.877 0.877 0.023 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF018: 18.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF019: 19.ATOM 0.876 0.875 0.034 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF020: 20.ATOM 0.397 -0.396 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF021: 21.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF022: 22.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF023: 23.ATOM 0.078 0.073 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF024: 24.ATOM 0.084 -0.079 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF025: 25.ATOM 0.876 0.875 0.029 -0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF026: 26.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF027: 27.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF028: 28.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF029: 29.ATOM 0.876 0.875 0.029 0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF030: 30.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF031: 31.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF032: 32.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF033: 33.ATOM 1.368 1.368 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF035: 35.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF037: 37.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF039: 39.ATOM 0.059 0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF045: 45.ATOM 0.256 0.255 -0.017 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF047: 47.ATOM 0.255 0.255 -0.015 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF052: 52.ATOM 0.064 0.005 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF055: 55.ATOM 0.064 0.004 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF058: 58.ATOM 0.638 -0.351 0.533 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF059: 59.ATOM 0.635 -0.351 0.530 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF061: 61.ATOM 0.078 0.004 -0.078 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF062: 62.ATOM 0.046 0.005 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF063: 63.ATOM 0.046 0.004 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF064: 64.ATOM 0.078 0.005 -0.078 0.000
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04
:DEN : DENSITY INTEGRAL = -17782.20130611 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243
ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243
:VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0001: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= -0.3432
APW+lo
:E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0001: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0002: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= -0.3432
APW+lo
:E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0002: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0003: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.3432
APW+lo
:E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0003: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0004: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= -0.3432
APW+lo
:E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0004: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0005: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= -0.3432
APW+lo
:E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0005: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0006: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= -0.3432
APW+lo
:E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0006: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0007: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= -0.3432
APW+lo
:E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0007: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0008: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= -0.3432
APW+lo
:E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0008: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0009: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= -0.3432
APW+lo
:E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0009: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0010: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= -0.3432
APW+lo
:E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721
LOCAL ORBITAL
:E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0010: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0011: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= -0.3432
APW+lo
:E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0011: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0012: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= -0.3432
APW+lo
:E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0012: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0013: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= -0.3432
APW+lo
:E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0013: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0014: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= -0.3432
APW+lo
:E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0014: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0015: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0015: E( 0)= -0.3432
APW+lo
:E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0015: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0016: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0016: E( 0)= -0.3432
APW+lo
:E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0016: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0017: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0017: E( 0)= -0.3432
APW+lo
:E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0017: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0018: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0018: E( 0)= -0.3432
APW+lo
:E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0018: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0019: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0019: E( 0)= -0.3432
APW+lo
:E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0019: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0020: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0020: E( 0)= -0.3432
APW+lo
:E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0020: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0021: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0021: E( 0)= -0.3432
APW+lo
:E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0021: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0022: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)= -0.3432
APW+lo
:E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0022: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0023: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)= -0.3432
APW+lo
:E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0023: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0024: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)= -0.3432
APW+lo
:E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0024: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0025: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0025: E( 0)= -0.3432
APW+lo
:E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0025: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0026: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0026: E( 0)= -0.3432
APW+lo
:E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0026: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0027: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0027: E( 0)= -0.3432
APW+lo
:E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0027: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0028: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0028: E( 0)= -0.3432
APW+lo
:E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0028: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0029: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0029: E( 0)= -0.3432
APW+lo
:E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0029: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0030: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0030: E( 0)= -0.3432
APW+lo
:E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0030: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0031: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0031: E( 0)= -0.3432
APW+lo
:E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0031: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0032: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0032: E( 0)= -0.3432
APW+lo
:E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0032: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0033: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0033: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0033: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0034: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0034: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0034: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0035: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0035: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0035: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0036: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0036: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0036: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0037: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0037: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0037: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0038: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0038: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0038: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0039: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0039: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0039: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0040: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0040: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0040: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0041: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0041: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0041: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0042: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0042: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0042: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0043: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0043: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0043: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0044: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0044: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0044: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0045: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0045: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0045: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0046: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0046: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0046: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0047: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0047: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0047: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0048: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0048: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0048: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0049: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0049: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0049: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0050: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0050: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0050: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0051: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0051: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0051: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0052: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0052: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0052: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0053: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0053: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0053: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0054: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0054: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0054: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0055: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0055: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0055: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0056: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0056: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0056: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0057: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0057: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0057: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0058: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0058: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0058: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0059: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0059: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0059: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0060: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0060: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0060: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0061: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0061: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0061: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0062: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0062: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0062: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0063: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0063: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0063: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0064: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0064: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0064: E( 1)= -0.3432
APW+lo
K= 0.25000 0.25000 0.25000 1
:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
:EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065
:EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451
:EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358
:EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289
:EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048
:EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210
:EIG00031: -3.7370174 -3.7364994 -1.6744197 -1.6744077 -1.6743804
:EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224
:EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528
:EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350
:EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564
:EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890
:EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813
:EIG00066: -1.6733778 -1.6733734 -1.6733705 -1.6733565 -1.6733270
:EIG00071: -1.6732971 -1.6732930 -1.6732648 -1.6732313 -1.6732251
:EIG00076: -1.6731808 -1.6731725 -1.6731322 -1.6731195 -1.6731189
:EIG00081: -1.6731115 -1.6731088 -1.6730938 -1.6730933 -1.6730721
:EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069
:EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489
:EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007
:EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430
:EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105
:EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613
:EIG00116: -1.6727441 -1.6727226 -1.6727158 -1.6727097 -1.6727008
:EIG00121: -1.6726901 -1.6726675 -1.6726382 -1.6726243 -1.6725910
:EIG00126: -1.6724060 -1.6723786 -1.6723745 -1.0635813 -1.0565213
:EIG00131: -1.0565050 -1.0564875 -1.0511435 -1.0511228 -1.0511038
:EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172
:EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075
:EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410
:EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934
:EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831
:EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590
:EIG00166: -0.2512544 -0.2512493 -0.2491383 -0.2491343 -0.2491300
:EIG00171: -0.2484496 -0.2484466 -0.2484351 -0.2484344 -0.2484226
:EIG00176: -0.2484187 -0.2405764 -0.2405678 -0.2405590 -0.2405568
:EIG00181: -0.2405471 -0.2405386 -0.2378893 -0.2378808 -0.2378706
:EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974
:EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346
:EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723
:EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050
:EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375
:EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742
:EIG00216: -0.1791618 -0.1791613 -0.1791596 -0.1749264 -0.1749126
:EIG00221: -0.1748991 -0.1717563 -0.1717395 -0.1717209 -0.1693564
:EIG00226: -0.1693413 -0.1693254 -0.1678172 -0.1678141 -0.1678125
:EIG00231: -0.1667507 -0.1667341 -0.1667195 -0.1664268 -0.1654543
:EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683
:EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342
:EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993
:EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267
:EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611
:EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938
:EIG00266: 0.4178971 0.4179004 0.4186238 0.4187150 0.4187954
:EIG00271: 0.4272581 0.4272791 0.4272939 0.4525422 0.4525692
:EIG00276: 0.4526350 0.4526397 0.4527054 0.4527299 0.4770057
:EIG00281: 0.4770459 0.4770864 0.4775268 0.4775920 0.4776375
:EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786
:EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372
:EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633
:EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884
:EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009
:EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963
:EIG00316: 0.5848043 0.5849204 0.5849384 0.5849422 0.5849573
:EIG00321: 0.5850694 0.5938152 0.5938341 0.5938549 0.5957432
:EIG00326: 0.5957590 0.5958448 0.5958516 0.5959422 0.5959577
:EIG00331: 0.6022312 0.6022698 0.6023027 0.6045013 0.6123100
:EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060
:EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180
:EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156
:EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043
:EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879
:EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553
:EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391
:EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943
:EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606
:EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629
:EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247
:EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989
:EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470
:EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146
:EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561
:EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265
:EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991
:EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760
:EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842
:EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342
:EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922
:EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502
:EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869
:EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957
:EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975
:EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395
:EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710
:EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211
:EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977
:EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449
:EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955
:EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996
:EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149
:EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938
:EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979
:EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182
:EIG00516: 1.2182373 1.2182607 1.2185668 1.2186143 1.2186416
:EIG00521: 1.2397443 1.2397743 1.2398077 1.2453838 1.2454408
:EIG00526: 1.2454937 1.2483779 1.2484481 1.2485181 1.2613989
:EIG00531: 1.2615424 1.2615480 1.2615508 1.2615556 1.2616998
:EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268
:EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564
:EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059
:EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175
:EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983
:EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704
:EIG00566: 1.3436186 1.3436271 1.3513928 1.3514055 1.3514101
:EIG00571: 1.3559675 1.3559903 1.3560158 1.3747039 1.3748167
:EIG00576: 1.3749300 1.4031072 1.4031359 1.4031876 1.4032031
:EIG00581: 1.4032354 1.4032417 1.4034498 1.4034704 1.4035088
:EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444
:EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780
:EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383
:EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320
:EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568
:EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190
:EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685
:EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244
:EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188
:EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773
:EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340
:EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374
:EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777
:EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791
:EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307
:EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238
:EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452
:EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975
:EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619
:EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706
:EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364
:EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444
:EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984
:EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924
:EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058
:EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411
:EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473
:EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390
:EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941
:EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693
:EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933
:EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952
:EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781
:EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252
:EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690
:EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681
:EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859
:EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676
:EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798
:EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251
:EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014
:EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109
:EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489
:EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353
:EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081
:EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420
:EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682
:EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413
:EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315
:EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720
:EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172
:EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958
:EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873
:EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413
:EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910
:EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188
:EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233
:EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966
:EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801
:EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536
:EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201
:EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683
:EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560
:EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495
:EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813
:EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119
:EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705
:EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738
:EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399
:EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767
:EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226
:EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140
:EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543
:EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969
:EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164
:EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869
:EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315
:EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755
:EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432
:EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953
:EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632
:EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485
:EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722
:EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913
:EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309
********************************************************
:KPT : NUMBER OF K-POINTS: 4
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00246: 246 -0.154536 -0.154536 2.00000000
:BAN00247: 247 -0.154521 -0.154521 2.00000000
:BAN00248: 248 -0.154505 -0.154505 2.00000000
:BAN00249: 249 -0.153841 -0.153841 2.00000000
:BAN00250: 250 -0.153799 -0.153799 2.00000000
:BAN00251: 251 -0.153757 -0.153757 2.00000000
:BAN00252: 252 -0.151678 -0.151678 2.00000000
:BAN00253: 253 -0.151663 -0.151663 2.00000000
:BAN00254: 254 -0.151647 -0.151647 2.00000000
:BAN00255: 255 -0.143227 -0.143227 2.00000000
:BAN00256: 256 -0.143226 -0.143226 2.00000000
:BAN00257: 257 0.263326 0.263326 0.00000000
:BAN00258: 258 0.335811 0.335811 0.00000000
:BAN00259: 259 0.335888 0.335888 0.00000000
:BAN00260: 260 0.335961 0.335961 0.00000000
:BAN00261: 261 0.381403 0.381403 0.00000000
Energy to separate low and high energystates: -0.31776
:NOE : NUMBER OF ELECTRONS = 512.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323
:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500
:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500
:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083
:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093
:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083
:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249
:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500
:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962
:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809
QXX QXY QYY QZZ UP TO R
:VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500
:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082
:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500
:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500
:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082
:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500
:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095
:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500
:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087
:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500
:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090
:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500
:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087
:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500
:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088
:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500
:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087
:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500
:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088
:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500
:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088
:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088
:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088
:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088
:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087
:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088
:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088
:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088
:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087
:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088
:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088
:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088
:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329
:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500
:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319
:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500
:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500
:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320
:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320
:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500
:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320
:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320
:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320
:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320
:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320
:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320
:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320
:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320
:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320
:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320
:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320
:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295
:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344
:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320
:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500
:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320
:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295
:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344
:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320
:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500
:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320
:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295
:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500
:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344
:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500
:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295
:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500
:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344
:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500
:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320
:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500
:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320
:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500
:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320
:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500
:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320
:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000
:SUM : SUM OF EIGENVALUES = -665.209569605
1.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 0.060 0.003 0.040 0.044
:1S 001: 1S -75.535278687 Ry
2.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044
:1S 002: 1S -75.535056419 Ry
3.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO003: 3.ATOM 0.064 0.003 -0.047 0.044
:1S 003: 1S -75.535278839 Ry
4.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO004: 4.ATOM 0.060 0.003 0.041 -0.044
:1S 004: 1S -75.535056268 Ry
5.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO005: 5.ATOM 0.060 0.003 0.040 -0.044
:1S 005: 1S -75.535278842 Ry
6.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO006: 6.ATOM 0.064 0.003 -0.047 0.044
:1S 006: 1S -75.535056264 Ry
7.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044
:1S 007: 1S -75.535278684 Ry
8.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO008: 8.ATOM 0.060 0.003 0.041 0.044
:1S 008: 1S -75.535056423 Ry
9.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO009: 9.ATOM 1.115 1.115 -0.003 0.000
:1S 009: 1S -75.535750251 Ry
10.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO010: 10.ATOM 1.130 1.130 -0.003 0.000
:1S 010: 1S -75.534480734 Ry
11.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000
:1S 011: 1S -75.535285438 Ry
12.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000
:1S 012: 1S -75.535049497 Ry
13.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000
:1S 013: 1S -75.535285456 Ry
14.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000
:1S 014: 1S -75.535049478 Ry
15.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO015: 15.ATOM 0.003 0.000 -0.003 0.000
:1S 015: 1S -75.535239117 Ry
16.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO016: 16.ATOM 0.003 0.000 -0.003 0.000
:1S 016: 1S -75.535195463 Ry
17.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000
:1S 017: 1S -75.535218072 Ry
18.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO018: 18.ATOM 0.114 0.114 -0.003 0.000
:1S 018: 1S -75.535217024 Ry
19.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000
:1S 019: 1S -75.535218071 Ry
20.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO020: 20.ATOM 0.114 0.114 -0.003 0.000
:1S 020: 1S -75.535217026 Ry
21.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000
:1S 021: 1S -75.535217366 Ry
22.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO022: 22.ATOM 0.022 0.022 -0.003 0.000
:1S 022: 1S -75.535217152 Ry
23.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000
:1S 023: 1S -75.535217366 Ry
24.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO024: 24.ATOM 0.022 0.022 -0.003 0.000
:1S 024: 1S -75.535217151 Ry
25.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002
:1S 025: 1S -75.535218072 Ry
26.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO026: 26.ATOM 0.114 0.114 -0.003 0.000
:1S 026: 1S -75.535217024 Ry
27.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000
:1S 027: 1S -75.535217366 Ry
28.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO028: 28.ATOM 0.022 0.022 -0.003 0.000
:1S 028: 1S -75.535217152 Ry
29.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002
:1S 029: 1S -75.535218072 Ry
30.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO030: 30.ATOM 0.114 0.114 -0.003 0.000
:1S 030: 1S -75.535217024 Ry
31.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000
:1S 031: 1S -75.535217366 Ry
32.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO032: 32.ATOM 0.022 0.022 -0.003 0.000
:1S 032: 1S -75.535217152 Ry
33.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO033: 33.ATOM 2.485 -2.485 0.025 0.000
:1S 033: 1S -201.646071150 Ry
:2S 033: 2S -18.028640949 Ry
:2PP033: 2P* -13.622260376 Ry
:2P 033: 2P -13.497590296 Ry
34.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO034: 34.ATOM 0.455 0.455 0.025 0.000
:1S 034: 1S -201.646075482 Ry
:2S 034: 2S -18.028644592 Ry
:2PP034: 2P* -13.622264092 Ry
:2P 034: 2P -13.497594007 Ry
35.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO035: 35.ATOM 0.187 -0.185 0.025 0.000
:1S 035: 1S -201.646075813 Ry
:2S 035: 2S -18.028644953 Ry
:2PP035: 2P* -13.622264450 Ry
:2P 035: 2P -13.497594365 Ry
36.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO036: 36.ATOM 0.226 0.225 0.025 0.000
:1S 036: 1S -201.646075536 Ry
:2S 036: 2S -18.028644673 Ry
:2PP036: 2P* -13.622264170 Ry
:2P 036: 2P -13.497594085 Ry
37.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO037: 37.ATOM 0.187 -0.186 0.025 0.000
:1S 037: 1S -201.646075813 Ry
:2S 037: 2S -18.028644953 Ry
:2PP037: 2P* -13.622264449 Ry
:2P 037: 2P -13.497594365 Ry
38.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO038: 38.ATOM 0.226 0.225 0.025 0.000
:1S 038: 1S -201.646075535 Ry
:2S 038: 2S -18.028644672 Ry
:2PP038: 2P* -13.622264169 Ry
:2P 038: 2P -13.497594084 Ry
39.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO039: 39.ATOM 0.067 -0.062 0.025 0.000
:1S 039: 1S -201.646075699 Ry
:2S 039: 2S -18.028644866 Ry
:2PP039: 2P* -13.622264360 Ry
:2P 039: 2P -13.497594276 Ry
40.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO040: 40.ATOM 0.067 0.062 0.025 0.000
:1S 040: 1S -201.646075506 Ry
:2S 040: 2S -18.028644671 Ry
:2PP040: 2P* -13.622264165 Ry
:2P 040: 2P -13.497594080 Ry
41.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO041: 41.ATOM 0.278 -0.277 0.026 0.001
:1S 041: 1S -201.646076090 Ry
:2S 041: 2S -18.028645231 Ry
:2PP041: 2P* -13.622264727 Ry
:2P 041: 2P -13.497594643 Ry
42.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO042: 42.ATOM 0.185 0.183 0.025 0.000
:1S 042: 1S -201.646075566 Ry
:2S 042: 2S -18.028644703 Ry
:2PP042: 2P* -13.622264200 Ry
:2P 042: 2P -13.497594116 Ry
43.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO043: 43.ATOM 0.278 -0.277 0.024 0.001
:1S 043: 1S -201.646076089 Ry
:2S 043: 2S -18.028645230 Ry
:2PP043: 2P* -13.622264726 Ry
:2P 043: 2P -13.497594642 Ry
44.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO044: 44.ATOM 0.185 0.183 0.025 0.000
:1S 044: 1S -201.646075566 Ry
:2S 044: 2S -18.028644704 Ry
:2PP044: 2P* -13.622264201 Ry
:2P 044: 2P -13.497594116 Ry
45.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001
:1S 045: 1S -201.646076090 Ry
:2S 045: 2S -18.028645231 Ry
:2PP045: 2P* -13.622264727 Ry
:2P 045: 2P -13.497594643 Ry
46.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO046: 46.ATOM 0.185 0.183 0.025 0.000
:1S 046: 1S -201.646075566 Ry
:2S 046: 2S -18.028644703 Ry
:2PP046: 2P* -13.622264200 Ry
:2P 046: 2P -13.497594116 Ry
47.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001
:1S 047: 1S -201.646076089 Ry
:2S 047: 2S -18.028645230 Ry
:2PP047: 2P* -13.622264726 Ry
:2P 047: 2P -13.497594642 Ry
48.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO048: 48.ATOM 0.185 0.183 0.025 0.000
:1S 048: 1S -201.646075566 Ry
:2S 048: 2S -18.028644704 Ry
:2PP048: 2P* -13.622264201 Ry
:2P 048: 2P -13.497594116 Ry
49.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO049: 49.ATOM 0.728 0.396 0.025 0.611
:1S 049: 1S -201.646270110 Ry
:2S 049: 2S -18.028840410 Ry
:2PP049: 2P* -13.622459786 Ry
:2P 049: 2P -13.497789709 Ry
50.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO050: 50.ATOM 0.731 0.396 0.025 -0.614
:1S 050: 1S -201.645881278 Ry
:2S 050: 2S -18.028449187 Ry
:2PP050: 2P* -13.622068812 Ry
:2P 050: 2P -13.497398720 Ry
51.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO051: 51.ATOM 0.072 -0.005 0.025 0.067
:1S 051: 1S -201.646113611 Ry
:2S 051: 2S -18.028683234 Ry
:2PP051: 2P* -13.622302680 Ry
:2P 051: 2P -13.497632598 Ry
52.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066
:1S 052: 1S -201.646038014 Ry
:2S 052: 2S -18.028606645 Ry
:2PP052: 2P* -13.622226195 Ry
:2P 052: 2P -13.497556108 Ry
53.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO053: 53.ATOM 0.728 0.396 0.025 -0.611
:1S 053: 1S -201.646270110 Ry
:2S 053: 2S -18.028840410 Ry
:2PP053: 2P* -13.622459786 Ry
:2P 053: 2P -13.497789709 Ry
54.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO054: 54.ATOM 0.731 0.396 0.025 0.614
:1S 054: 1S -201.645881278 Ry
:2S 054: 2S -18.028449187 Ry
:2PP054: 2P* -13.622068812 Ry
:2P 054: 2P -13.497398720 Ry
55.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067
:1S 055: 1S -201.646113611 Ry
:2S 055: 2S -18.028683234 Ry
:2PP055: 2P* -13.622302680 Ry
:2P 055: 2P -13.497632598 Ry
56.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO056: 56.ATOM 0.071 -0.006 0.025 0.066
:1S 056: 1S -201.646038014 Ry
:2S 056: 2S -18.028606645 Ry
:2PP056: 2P* -13.622226195 Ry
:2P 056: 2P -13.497556108 Ry
57.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO057: 57.ATOM 0.748 0.395 0.635 0.000
:1S 057: 1S -201.646270007 Ry
:2S 057: 2S -18.028840314 Ry
:2PP057: 2P* -13.622459689 Ry
:2P 057: 2P -13.497789611 Ry
58.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO058: 58.ATOM 0.709 0.396 -0.588 0.000
:1S 058: 1S -201.645881379 Ry
:2S 058: 2S -18.028449280 Ry
:2PP058: 2P* -13.622068906 Ry
:2P 058: 2P -13.497398814 Ry
59.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO059: 59.ATOM 0.706 0.395 -0.585 0.000
:1S 059: 1S -201.646270039 Ry
:2S 059: 2S -18.028840343 Ry
:2PP059: 2P* -13.622459718 Ry
:2P 059: 2P -13.497789641 Ry
60.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO060: 60.ATOM 0.751 0.396 0.638 0.000
:1S 060: 1S -201.645881362 Ry
:2S 060: 2S -18.028449266 Ry
:2PP060: 2P* -13.622068892 Ry
:2P 060: 2P -13.497398799 Ry
61.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO061: 61.ATOM 0.092 -0.005 0.092 0.000
:1S 061: 1S -201.646113617 Ry
:2S 061: 2S -18.028683240 Ry
:2PP061: 2P* -13.622302686 Ry
:2P 061: 2P -13.497632604 Ry
62.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000
:1S 062: 1S -201.646038009 Ry
:2S 062: 2S -18.028606640 Ry
:2PP062: 2P* -13.622226190 Ry
:2P 062: 2P -13.497556102 Ry
63.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000
:1S 063: 1S -201.646113617 Ry
:2S 063: 2S -18.028683239 Ry
:2PP063: 2P* -13.622302685 Ry
:2P 063: 2P -13.497632604 Ry
64.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO064: 64.ATOM 0.092 -0.006 0.091 0.000
:1S 064: 1S -201.646038007 Ry
:2S 064: 2S -18.028606638 Ry
:2PP064: 2P* -13.622226188 Ry
:2P 064: 2P -13.497556100 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 50.044774 0.000000 823.018015 873.062789
:RTO002: 2 50.047333 0.000000 823.017865 873.065198
:RTO003: 3 50.044774 0.000000 823.018015 873.062789
:RTO004: 4 50.047333 0.000000 823.017865 873.065198
:RTO005: 5 50.044774 0.000000 823.018015 873.062789
:RTO006: 6 50.047333 0.000000 823.017865 873.065198
:RTO007: 7 50.044774 0.000000 823.018015 873.062789
:RTO008: 8 50.047333 0.000000 823.017865 873.065198
:RTO009: 9 50.048155 0.000000 823.017851 873.066005
:RTO010: 10 50.047664 0.000000 823.017811 873.065475
:RTO011: 11 50.044814 0.000000 823.018013 873.062827
:RTO012: 12 50.047291 0.000000 823.017867 873.065158
:RTO013: 13 50.044814 0.000000 823.018013 873.062827
:RTO014: 14 50.047291 0.000000 823.017867 873.065158
:RTO015: 15 50.044395 0.000000 823.018037 873.062432
:RTO016: 16 50.043998 0.000000 823.018060 873.062058
:RTO017: 17 50.044202 0.000000 823.018048 873.062250
:RTO018: 18 50.044194 0.000000 823.018049 873.062242
:RTO019: 19 50.044202 0.000000 823.018048 873.062250
:RTO020: 20 50.044194 0.000000 823.018049 873.062243
:RTO021: 21 50.044197 0.000000 823.018048 873.062246
:RTO022: 22 50.044195 0.000000 823.018049 873.062244
:RTO023: 23 50.044197 0.000000 823.018048 873.062246
:RTO024: 24 50.044195 0.000000 823.018049 873.062244
:RTO025: 25 50.044202 0.000000 823.018048 873.062250
:RTO026: 26 50.044194 0.000000 823.018049 873.062243
:RTO027: 27 50.044197 0.000000 823.018048 873.062246
:RTO028: 28 50.044195 0.000000 823.018049 873.062244
:RTO029: 29 50.044202 0.000000 823.018048 873.062250
:RTO030: 30 50.044194 0.000000 823.018049 873.062243
:RTO031: 31 50.044197 0.000000 823.018048 873.062246
:RTO032: 32 50.044195 0.000000 823.018049 873.062244
:RTO033: 33 25.473588 0.000000 3536.577561 3562.051149
:RTO034: 34 25.473587 0.000000 3536.577569 3562.051156
:RTO035: 35 25.473586 0.000000 3536.577569 3562.051155
:RTO036: 36 25.473586 0.000000 3536.577569 3562.051155
:RTO037: 37 25.473586 0.000000 3536.577569 3562.051155
:RTO038: 38 25.473586 0.000000 3536.577569 3562.051155
:RTO039: 39 25.473585 0.000000 3536.577569 3562.051154
:RTO040: 40 25.473585 0.000000 3536.577569 3562.051154
:RTO041: 41 25.473586 0.000000 3536.577569 3562.051155
:RTO042: 42 25.473586 0.000000 3536.577569 3562.051155
:RTO043: 43 25.473586 0.000000 3536.577569 3562.051155
:RTO044: 44 25.473586 0.000000 3536.577569 3562.051155
:RTO045: 45 25.473586 0.000000 3536.577569 3562.051155
:RTO046: 46 25.473586 0.000000 3536.577569 3562.051155
:RTO047: 47 25.473586 0.000000 3536.577569 3562.051155
:RTO048: 48 25.473586 0.000000 3536.577569 3562.051155
:RTO049: 49 25.473559 0.000000 3536.577556 3562.051115
:RTO050: 50 25.473617 0.000000 3536.577583 3562.051200
:RTO051: 51 25.473582 0.000000 3536.577563 3562.051145
:RTO052: 52 25.473591 0.000000 3536.577575 3562.051165
:RTO053: 53 25.473559 0.000000 3536.577556 3562.051115
:RTO054: 54 25.473617 0.000000 3536.577583 3562.051200
:RTO055: 55 25.473582 0.000000 3536.577563 3562.051145
:RTO056: 56 25.473591 0.000000 3536.577575 3562.051165
:RTO057: 57 25.473558 0.000000 3536.577556 3562.051114
:RTO058: 58 25.473618 0.000000 3536.577582 3562.051200
:RTO059: 59 25.473559 0.000000 3536.577556 3562.051115
:RTO060: 60 25.473617 0.000000 3536.577583 3562.051200
:RTO061: 61 25.473582 0.000000 3536.577563 3562.051145
:RTO062: 62 25.473591 0.000000 3536.577575 3562.051165
:RTO063: 63 25.473582 0.000000 3536.577563 3562.051145
:RTO064: 64 25.473591 0.000000 3536.577575 3562.051165
Note: symmetry trapping
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389
:NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635
:OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000
:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000
:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000
:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000
:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000
:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000
:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000
:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000
:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000
:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000
:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000
:DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000
:DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000
:DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000
:DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000
:DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000
:DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000
:DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000
:DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000
:DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000
:DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000
:DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000
:DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000
:DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000
:DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000
:DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000
:DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000
:DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000
:DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000
:DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000
:DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000
:DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000
:DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000
:DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000
:DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000
:DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000
:DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000
:DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000
:DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000
:DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000
:DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000
:DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000
:DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000
:DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000
:DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000
:DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000
:DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000
:DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000
:DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000
:DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000
:DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000
:DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000
:DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000
:DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000
:DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000
:DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000
:DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000
:DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000
:DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000
:DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000
:DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000
:DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000
:BIG check (qbig,qrms,qtot) 0.232D-09 0.218D-09 0.276D-09
******************************************************
* MULTISECANT MIXING VER4 OPTIONS *
* Unpredicted Step Limit 0.100000 *
* Plane Wave Dynamic Rescaling *
* Dynamic Regularization active *
* Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 *
* SQRT Multiplicity/Degeneracy *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.053E-08 %
:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.478E-09 %
:MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 45.9389635
:CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
:FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces
:FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces
:FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces
:FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces
:FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces
:FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces
:FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces
:FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces
:FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces
:FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces
:FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces
:FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces
:FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces
:FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces
:FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces
:FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces
:FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces
:FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces
:FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces
:FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces
:FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces
:FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces
:FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces
:FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces
:FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces
:FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces
:FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces
:FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces
:FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces
:FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces
:FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces
:FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces
:FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces
:FCA002: 2.ATOM -0.010 0.139 0.113 partial forces
:FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces
:FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces
:FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces
:FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces
:FCA007: 7.ATOM -0.011 0.138 0.113 partial forces
:FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces
:FCA009: 9.ATOM -1.677 0.027 0.000 partial forces
:FCA010: 10.ATOM -1.677 0.025 0.000 partial forces
:FCA011: 11.ATOM 0.013 0.026 0.000 partial forces
:FCA012: 12.ATOM 0.014 0.026 0.000 partial forces
:FCA013: 13.ATOM 0.013 0.026 0.000 partial forces
:FCA014: 14.ATOM 0.014 0.026 0.000 partial forces
:FCA015: 15.ATOM -0.002 0.026 0.000 partial forces
:FCA016: 16.ATOM -0.001 0.026 0.000 partial forces
:FCA017: 17.ATOM 0.610 0.022 0.000 partial forces
:FCA018: 18.ATOM -0.282 0.026 0.000 partial forces
:FCA019: 19.ATOM 0.608 0.029 0.000 partial forces
:FCA020: 20.ATOM -0.282 0.025 0.000 partial forces
:FCA021: 21.ATOM 0.053 0.026 0.000 partial forces
:FCA022: 22.ATOM -0.057 0.026 0.000 partial forces
:FCA023: 23.ATOM 0.053 0.025 0.000 partial forces
:FCA024: 24.ATOM -0.057 0.025 0.000 partial forces
:FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces
:FCA026: 26.ATOM -0.282 0.026 0.000 partial forces
:FCA027: 27.ATOM 0.053 0.026 0.000 partial forces
:FCA028: 28.ATOM -0.057 0.026 0.000 partial forces
:FCA029: 29.ATOM 0.608 0.026 0.003 partial forces
:FCA030: 30.ATOM -0.282 0.026 0.000 partial forces
:FCA031: 31.ATOM 0.053 0.026 0.000 partial forces
:FCA032: 32.ATOM -0.057 0.026 0.000 partial forces
:FCA033: 33.ATOM -1.117 0.009 0.000 partial forces
:FCA034: 34.ATOM 0.038 0.009 0.000 partial forces
:FCA035: 35.ATOM -0.014 0.009 0.000 partial forces
:FCA036: 36.ATOM 0.018 0.009 0.000 partial forces
:FCA037: 37.ATOM -0.015 0.009 0.000 partial forces
:FCA038: 38.ATOM 0.018 0.009 0.000 partial forces
:FCA039: 39.ATOM -0.005 0.009 0.000 partial forces
:FCA040: 40.ATOM 0.005 0.009 0.000 partial forces
:FCA041: 41.ATOM -0.022 0.009 0.000 partial forces
:FCA042: 42.ATOM 0.013 0.009 0.000 partial forces
:FCA043: 43.ATOM -0.022 0.009 0.000 partial forces
:FCA044: 44.ATOM 0.013 0.009 0.000 partial forces
:FCA045: 45.ATOM -0.022 0.009 0.000 partial forces
:FCA046: 46.ATOM 0.013 0.009 0.000 partial forces
:FCA047: 47.ATOM -0.022 0.009 0.000 partial forces
:FCA048: 48.ATOM 0.013 0.009 0.000 partial forces
:FCA049: 49.ATOM 0.045 0.009 0.065 partial forces
:FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces
:FCA051: 51.ATOM -0.001 0.009 0.005 partial forces
:FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces
:FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces
:FCA054: 54.ATOM 0.045 0.009 0.065 partial forces
:FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces
:FCA056: 56.ATOM -0.001 0.009 0.004 partial forces
:FCA057: 57.ATOM 0.045 0.074 0.000 partial forces
:FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces
:FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces
:FCA060: 60.ATOM 0.045 0.074 0.000 partial forces
:FCA061: 61.ATOM -0.001 0.014 0.000 partial forces
:FCA062: 62.ATOM -0.001 0.004 0.000 partial forces
:FCA063: 63.ATOM -0.001 0.004 0.000 partial forces
:FCA064: 64.ATOM -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces
:FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces
:FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces
:FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces
:FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces
:FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces
:FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces
:FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces
:FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces
:FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces
:FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces
:FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces
:FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces
:FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces
:FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces
:FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces
:FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces
:FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces
:FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces
:FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces
:FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces
:FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces
:FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces
:FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces
:FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces
:FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces
:FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces
:FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces
:FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces
:FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces
:FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces
:FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces
:FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces
---------
:ITE032: 32. ITERATION
---------
:NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Title
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 9947.00586
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 180 180 180 Factor: 2.00
ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00
:EFG001: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 0.00003 0.00000 0.00048 0.00000
0.00004 0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403
-0.0439 0.1061 1.0000
-0.0336 1.0000 -0.1076
:ANG001: ANGLE WITH OLD X-AXIS = 3.2
:ETA001: ASYMM. ETA = 0.39440
ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00
:EFG002: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 0.00004 0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000
0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494
0.0429 -0.1096 1.0000
0.0616 1.0000 0.1068
:ANG002: ANGLE WITH OLD X-AXIS = 4.3
:ETA002: ASYMM. ETA = 0.52912
ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00
:EFG003: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000
0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382
0.0438 1.0000 -0.1060
-0.0336 0.1075 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 3.2
:ETA003: ASYMM. ETA = 0.39424
ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00
:EFG004: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000
0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569
-0.0428 1.0000 0.1095
0.0616 -0.1066 1.0000
:ANG004: ANGLE WITH OLD X-AXIS = 4.3
:ETA004: ASYMM. ETA = 0.52930
ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00
:EFG005: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000
-0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403
-0.0439 -0.1061 1.0000
0.0336 1.0000 0.1076
:ANG005: ANGLE WITH OLD X-AXIS = 3.2
:ETA005: ASYMM. ETA = 0.39440
ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00
:EFG006: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000
-0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494
0.0429 0.1096 1.0000
-0.0616 1.0000 -0.1068
:ANG006: ANGLE WITH OLD X-AXIS = 4.3
:ETA006: ASYMM. ETA = 0.52912
ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00
:EFG007: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 0.00003 0.00000 0.00021 0.00000
-0.00004 0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382
0.0438 1.0000 0.1060
0.0336 -0.1075 1.0000
:ANG007: ANGLE WITH OLD X-AXIS = 3.2
:ETA007: ASYMM. ETA = 0.39424
ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00
:EFG008: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000
-0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569
-0.0428 1.0000 -0.1095
-0.0616 0.1066 1.0000
:ANG008: ANGLE WITH OLD X-AXIS = 4.3
:ETA008: ASYMM. ETA = 0.52929
ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00
:EFG009: EFG = 0.01540 *10**21 V / m**2
V20 TOT/SRF= -0.00655 -0.00002
V22 TOT/SRF= 0.01161 0.00004
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.01540 0.00001 0.00000 0.01540 0.00000 0.00000
0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000
0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000
0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG009: ANGLE WITH OLD X-AXIS = 0.0
:ETA009: ASYMM. ETA = 0.01740
ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00
:EFG010: EFG = -0.01587 *10**21 V / m**2
V20 TOT/SRF= 0.00698 0.00000
V22 TOT/SRF= -0.01183 -0.00002
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000
0.00001 0.00780 0.00000 0.00000 0.00780 0.00000
0.00000 0.00000 0.00806 0.00000 0.00000 0.00806
MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000
-0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG010: ANGLE WITH OLD X-AXIS = 0.0
:ETA010: ASYMM. ETA = 0.01669
ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00
:EFG011: EFG = 0.00105 *10**21 V / m**2
V20 TOT/SRF= -0.00019 -0.00004
V22 TOT/SRF= -0.00094 -0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00105 0.00000 0.00000 0.00105 0.00000
0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG011: ANGLE WITH OLD X-AXIS = 0.0
:ETA011: ASYMM. ETA = 0.58084
ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00
:EFG012: EFG = -0.00123 *10**21 V / m**2
V20 TOT/SRF= 0.00050 0.00003
V22 TOT/SRF= 0.00094 0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000
0.00000 0.00000 0.00058 0.00000 0.00000 0.00058
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG012: ANGLE WITH OLD X-AXIS = 0.0
:ETA012: ASYMM. ETA = 0.05999
ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00
:EFG013: EFG = 0.00131 *10**21 V / m**2
V20 TOT/SRF= 0.00114 0.00010
V22 TOT/SRF= -0.00017 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000
0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001
-0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG013: ANGLE WITH OLD X-AXIS = 0.0
:ETA013: ASYMM. ETA = 0.25956
ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00
:EFG014: EFG = -0.00096 *10**21 V / m**2
V20 TOT/SRF= -0.00083 -0.00011
V22 TOT/SRF= 0.00017 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 0.00031 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG014: ANGLE WITH OLD X-AXIS = 0.0
:ETA014: ASYMM. ETA = 0.35451
ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00
:EFG015: EFG = -0.00033 *10**21 V / m**2
V20 TOT/SRF= 0.00026 0.00001
V22 TOT/SRF= -0.00018 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 0.00003 0.00000 0.00000 0.00003 0.00000
0.00000 0.00000 0.00030 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG015: ANGLE WITH OLD X-AXIS = 0.0
:ETA015: ASYMM. ETA = 0.81692
ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00
:EFG016: EFG = -0.00021 *10**21 V / m**2
V20 TOT/SRF= 0.00005 -0.00002
V22 TOT/SRF= 0.00018 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00015 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000
0.00000 0.00000 0.00006 0.00000 0.00000 0.00006
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG016: ANGLE WITH OLD X-AXIS = 0.0
:ETA016: ASYMM. ETA = 0.42236
ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00
:EFG017: EFG = -0.00339 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= -0.00331 -0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000
-0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00017
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000
0.9913 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG017: ANGLE WITH OLD X-AXIS = 44.7
:ETA017: ASYMM. ETA = 0.90244
ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00
:EFG018: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00008 -0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000
-0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000
1.0000 -0.9983 0.0000
0.0000 0.0000 1.0000
:ANG018: ANGLE WITH OLD X-AXIS = 45.0
:ETA018: ASYMM. ETA = 0.92260
ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00
:EFG019: EFG = -0.00341 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= 0.00332 0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000
0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000
0.00000 0.00000 0.00016 0.00000 0.00000 0.00016
MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000
-0.9914 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG019: ANGLE WITH OLD X-AXIS = 44.8
:ETA019: ASYMM. ETA = 0.90315
ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00
:EFG020: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00008 0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000
0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9980 1.0000 0.0000
1.0000 0.9980 0.0000
0.0000 0.0000 1.0000
:ANG020: ANGLE WITH OLD X-AXIS = 134.9
:ETA020: ASYMM. ETA = 0.92921
ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00
:EFG021: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000
0.9599 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG021: ANGLE WITH OLD X-AXIS = 43.8
:ETA021: ASYMM. ETA = 0.19884
ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00
:EFG022: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000
1.0000 0.9802 0.0000
0.0000 0.0000 1.0000
:ANG022: ANGLE WITH OLD X-AXIS = 134.4
:ETA022: ASYMM. ETA = 0.18131
ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00
:EFG023: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 0.9596 0.0000
-0.9596 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG023: ANGLE WITH OLD X-AXIS = 43.8
:ETA023: ASYMM. ETA = 0.19854
ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00
:EFG024: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000
1.0000 -0.9803 0.0000
0.0000 0.0000 1.0000
:ANG024: ANGLE WITH OLD X-AXIS = 45.6
:ETA024: ASYMM. ETA = 0.17997
ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00
:EFG025: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00332 -0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
-0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000
0.0003 0.0003 1.0000
0.9522 1.0000 -0.0003
:ANG025: ANGLE WITH OLD X-AXIS = 43.6
:ETA025: ASYMM. ETA = 0.93989
ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00
:EFG026: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00008 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
-0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108
-0.0118 -0.0003 1.0000
0.2854 1.0000 0.0034
:ANG026: ANGLE WITH OLD X-AXIS = 15.9
:ETA026: ASYMM. ETA = 0.12216
ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00
:EFG027: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053
0.0053 0.0000 1.0000
0.0663 1.0000 -0.0004
:ANG027: ANGLE WITH OLD X-AXIS = 3.8
:ETA027: ASYMM. ETA = 0.02782
ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00
:EFG028: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8152
0.0000 0.8181 1.0000
1.0000 -0.0599 0.0488
:ANG028: ANGLE WITH OLD X-AXIS = 87.3
:ETA028: ASYMM. ETA = 0.00068
ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00
:EFG029: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00332 0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000
0.0003 -0.0003 1.0000
-0.9522 1.0000 0.0003
:ANG029: ANGLE WITH OLD X-AXIS = 43.6
:ETA029: ASYMM. ETA = 0.93989
ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00
:EFG030: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00008 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106
-0.0116 0.0003 1.0000
-0.2854 1.0000 -0.0033
:ANG030: ANGLE WITH OLD X-AXIS = 15.9
:ETA030: ASYMM. ETA = 0.12216
ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00
:EFG031: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063
0.0064 0.0000 1.0000
-0.0663 1.0000 0.0004
:ANG031: ANGLE WITH OLD X-AXIS = 3.8
:ETA031: ASYMM. ETA = 0.02782
ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00
:EFG032: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8284
0.0000 0.8314 1.0000
1.0000 0.0599 -0.0496
:ANG032: ANGLE WITH OLD X-AXIS = 92.6
:ETA032: ASYMM. ETA = 0.00073
ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00
:EFG033: EFG = 0.00087 *10**21 V / m**2
V20 TOT/SRF= 0.00075 -0.00002
V22 TOT/SRF= -0.00032 0.00003
V22M TOT/SRF= -0.00005 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000
-0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000 0.00087
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001
0.0779 1.0000 0.0001
0.0001 -0.0001 1.0000
:ANG033: ANGLE WITH OLD X-AXIS = 4.5
:ETA033: ASYMM. ETA = 0.75848
ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00
:EFG034: EFG = 0.00062 *10**21 V / m**2
V20 TOT/SRF= 0.00054 0.00000
V22 TOT/SRF= 0.00005 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000
0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000
0.00000 0.00000 0.00062 0.00000 0.00000 0.00062
MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000
-0.0099 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG034: ANGLE WITH OLD X-AXIS = 0.6
:ETA034: ASYMM. ETA = 0.16224
ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00
:EFG035: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000
-0.0056 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG035: ANGLE WITH OLD X-AXIS = 0.3
:ETA035: ASYMM. ETA = 0.07092
ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00
:EFG036: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000
-0.0122 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG036: ANGLE WITH OLD X-AXIS = 0.7
:ETA036: ASYMM. ETA = 0.09755
ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00
:EFG037: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000
0.0087 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG037: ANGLE WITH OLD X-AXIS = 0.5
:ETA037: ASYMM. ETA = 0.08085
ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00
:EFG038: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000
-0.0092 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG038: ANGLE WITH OLD X-AXIS = 0.5
:ETA038: ASYMM. ETA = 0.09210
ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00
:EFG039: EFG = 0.00066 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000
0.00000 0.00000 0.00066 0.00000 0.00000 0.00066
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000
0.0039 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG039: ANGLE WITH OLD X-AXIS = 0.2
:ETA039: ASYMM. ETA = 0.01032
ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00
:EFG040: EFG = 0.00065 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000
0.00000 0.00000 0.00065 0.00000 0.00000 0.00065
MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000
-0.0324 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG040: ANGLE WITH OLD X-AXIS = 1.9
:ETA040: ASYMM. ETA = 0.00401
ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00
:EFG041: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000
-0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
0.5901 -0.8581 -0.9723
:ANG041: ANGLE WITH OLD X-AXIS = 45.4
:ETA041: ASYMM. ETA = 0.93729
ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00
:EFG042: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920
-0.8354 0.4110 1.0000
-0.4330 1.0000 -0.7930
:ANG042: ANGLE WITH OLD X-AXIS = 42.6
:ETA042: ASYMM. ETA = 0.87817
ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00
:EFG043: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000
-0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
0.5899 -0.8579 0.9730
:ANG043: ANGLE WITH OLD X-AXIS = 45.4
:ETA043: ASYMM. ETA = 0.93713
ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00
:EFG044: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921
0.8357 -0.4116 1.0000
-0.4328 1.0000 0.7938
:ANG044: ANGLE WITH OLD X-AXIS = 42.6
:ETA044: ASYMM. ETA = 0.87748
ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00
:EFG045: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000
0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
-0.5901 0.8581 0.9723
:ANG045: ANGLE WITH OLD X-AXIS = 45.4
:ETA045: ASYMM. ETA = 0.93729
ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00
:EFG046: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920
-0.8354 -0.4110 1.0000
0.4330 1.0000 0.7930
:ANG046: ANGLE WITH OLD X-AXIS = 42.6
:ETA046: ASYMM. ETA = 0.87817
ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00
:EFG047: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000
0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
-0.5899 0.8579 -0.9730
:ANG047: ANGLE WITH OLD X-AXIS = 45.4
:ETA047: ASYMM. ETA = 0.93713
ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00
:EFG048: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921
0.8357 0.4116 1.0000
0.4328 1.0000 -0.7938
:ANG048: ANGLE WITH OLD X-AXIS = 42.6
:ETA048: ASYMM. ETA = 0.87748
ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00
:EFG049: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00826 0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 -0.6060 -0.0006
:ANG049: ANGLE WITH OLD X-AXIS = 58.8
:ETA049: ASYMM. ETA = 0.04360
ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00
:EFG050: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00829 0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 0.6795 -0.0004
:ANG050: ANGLE WITH OLD X-AXIS = 124.2
:ETA050: ASYMM. ETA = 0.08954
ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00
:EFG051: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
-0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000
0.0000 0.0000 1.0000
0.0128 1.0000 0.0000
:ANG051: ANGLE WITH OLD X-AXIS = 0.7
:ETA051: ASYMM. ETA = 0.62545
ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00
:EFG052: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
-0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000
0.0000 0.0000 1.0000
-0.0430 1.0000 0.0000
:ANG052: ANGLE WITH OLD X-AXIS = 2.5
:ETA052: ASYMM. ETA = 0.98632
ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00
:EFG053: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00826 -0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
-0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 0.6060 0.0006
:ANG053: ANGLE WITH OLD X-AXIS = 121.2
:ETA053: ASYMM. ETA = 0.04360
ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00
:EFG054: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00829 -0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
-0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 -0.6795 0.0004
:ANG054: ANGLE WITH OLD X-AXIS = 55.8
:ETA054: ASYMM. ETA = 0.08954
ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00
:EFG055: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000
0.0000 0.0000 1.0000
-0.0128 1.0000 0.0000
:ANG055: ANGLE WITH OLD X-AXIS = 0.7
:ETA055: ASYMM. ETA = 0.62545
ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00
:EFG056: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000
0.0000 0.0000 1.0000
0.0430 1.0000 0.0000
:ANG056: ANGLE WITH OLD X-AXIS = 2.5
:ETA056: ASYMM. ETA = 0.98632
ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00
:EFG057: EFG = 0.01152 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00382 -0.00005
V22M TOT/SRF= 0.00825 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00825 0.00000 0.01152 0.00000 0.00000
0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000
1.0000 -0.6388 0.0000
0.0000 0.0000 1.0000
:ANG057: ANGLE WITH OLD X-AXIS = 57.4
:ETA057: ASYMM. ETA = 0.15523
ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00
:EFG058: EFG = -0.01221 *10**21 V / m**2
V20 TOT/SRF= 0.00539 0.00005
V22 TOT/SRF= 0.00377 0.00005
V22M TOT/SRF= 0.00828 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000
0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000
1.0000 0.6433 0.0000
0.0000 0.0000 1.0000
:ANG058: ANGLE WITH OLD X-AXIS = 122.8
:ETA058: ASYMM. ETA = 0.02008
ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00
:EFG059: EFG = 0.01154 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00383 -0.00005
V22M TOT/SRF= -0.00826 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000
-0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000
1.0000 0.6386 0.0000
0.0000 0.0000 1.0000
:ANG059: ANGLE WITH OLD X-AXIS = 122.6
:ETA059: ASYMM. ETA = 0.15557
ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00
:EFG060: EFG = -0.01223 *10**21 V / m**2
V20 TOT/SRF= 0.00540 0.00005
V22 TOT/SRF= 0.00378 0.00005
V22M TOT/SRF= -0.00829 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000
-0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000
1.0000 -0.6429 0.0000
0.0000 0.0000 1.0000
:ANG060: ANGLE WITH OLD X-AXIS = 57.3
:ETA060: ASYMM. ETA = 0.01941
ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00
:EFG061: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000
-0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000
0.0194 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG061: ANGLE WITH OLD X-AXIS = 1.1
:ETA061: ASYMM. ETA = 0.60095
ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00
:EFG062: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000
-0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000
-0.0204 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG062: ANGLE WITH OLD X-AXIS = 1.2
:ETA062: ASYMM. ETA = 0.81448
ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00
:EFG063: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000
0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000
-0.0193 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG063: ANGLE WITH OLD X-AXIS = 1.1
:ETA063: ASYMM. ETA = 0.60087
ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00
:EFG064: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00004 0.00000 0.00088 0.00000 0.00000
0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000
0.0203 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG064: ANGLE WITH OLD X-AXIS = 1.2
:ETA064: ASYMM. ETA = 0.81404
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 0.244 -0.013 0.186 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF007: 7.ATOM 0.243 -0.014 0.185 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF009: 9.ATOM 2.792 -2.792 0.030 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF010: 10.ATOM 2.807 -2.807 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF011: 11.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF012: 12.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF013: 13.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF014: 14.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF015: 15.ATOM 0.029 -0.002 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF016: 16.ATOM 0.029 -0.001 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF017: 17.ATOM 0.877 0.877 0.023 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF018: 18.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF019: 19.ATOM 0.876 0.875 0.034 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF020: 20.ATOM 0.397 -0.396 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF021: 21.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF022: 22.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF023: 23.ATOM 0.078 0.073 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF024: 24.ATOM 0.084 -0.079 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF025: 25.ATOM 0.876 0.875 0.029 -0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF026: 26.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF027: 27.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF028: 28.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF029: 29.ATOM 0.876 0.875 0.029 0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF030: 30.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF031: 31.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF032: 32.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF033: 33.ATOM 1.368 1.368 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF035: 35.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF037: 37.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF039: 39.ATOM 0.059 0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF045: 45.ATOM 0.256 0.255 -0.017 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF047: 47.ATOM 0.255 0.255 -0.015 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF052: 52.ATOM 0.064 0.005 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF055: 55.ATOM 0.064 0.004 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF058: 58.ATOM 0.638 -0.351 0.533 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF059: 59.ATOM 0.635 -0.351 0.530 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF061: 61.ATOM 0.078 0.004 -0.078 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF062: 62.ATOM 0.046 0.005 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF063: 63.ATOM 0.046 0.004 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF064: 64.ATOM 0.078 0.005 -0.078 0.000
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04
:DEN : DENSITY INTEGRAL = -17782.20130611 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243
ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243
:VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0001: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= -0.3432
APW+lo
:E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0001: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0002: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= -0.3432
APW+lo
:E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0002: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0003: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.3432
APW+lo
:E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0003: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0004: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= -0.3432
APW+lo
:E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0004: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0005: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= -0.3432
APW+lo
:E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0005: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0006: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= -0.3432
APW+lo
:E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0006: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0007: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= -0.3432
APW+lo
:E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0007: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0008: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= -0.3432
APW+lo
:E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0008: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0009: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= -0.3432
APW+lo
:E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0009: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0010: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= -0.3432
APW+lo
:E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721
LOCAL ORBITAL
:E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0010: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0011: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= -0.3432
APW+lo
:E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0011: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0012: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= -0.3432
APW+lo
:E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0012: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0013: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= -0.3432
APW+lo
:E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0013: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0014: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= -0.3432
APW+lo
:E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0014: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0015: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0015: E( 0)= -0.3432
APW+lo
:E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0015: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0016: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0016: E( 0)= -0.3432
APW+lo
:E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0016: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0017: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0017: E( 0)= -0.3432
APW+lo
:E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0017: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0018: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0018: E( 0)= -0.3432
APW+lo
:E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0018: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0019: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0019: E( 0)= -0.3432
APW+lo
:E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0019: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0020: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0020: E( 0)= -0.3432
APW+lo
:E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0020: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0021: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0021: E( 0)= -0.3432
APW+lo
:E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0021: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0022: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)= -0.3432
APW+lo
:E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0022: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0023: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)= -0.3432
APW+lo
:E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0023: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0024: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)= -0.3432
APW+lo
:E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0024: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0025: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0025: E( 0)= -0.3432
APW+lo
:E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0025: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0026: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0026: E( 0)= -0.3432
APW+lo
:E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0026: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0027: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0027: E( 0)= -0.3432
APW+lo
:E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0027: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0028: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0028: E( 0)= -0.3432
APW+lo
:E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0028: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0029: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0029: E( 0)= -0.3432
APW+lo
:E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0029: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0030: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0030: E( 0)= -0.3432
APW+lo
:E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0030: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0031: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0031: E( 0)= -0.3432
APW+lo
:E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0031: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0032: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0032: E( 0)= -0.3432
APW+lo
:E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0032: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0033: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0033: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0033: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0034: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0034: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0034: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0035: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0035: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0035: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0036: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0036: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0036: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0037: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0037: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0037: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0038: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0038: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0038: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0039: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0039: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0039: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0040: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0040: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0040: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0041: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0041: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0041: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0042: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0042: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0042: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0043: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0043: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0043: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0044: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0044: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0044: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0045: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0045: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0045: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0046: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0046: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0046: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0047: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0047: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0047: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0048: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0048: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0048: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0049: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0049: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0049: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0050: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0050: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0050: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0051: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0051: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0051: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0052: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0052: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0052: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0053: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0053: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0053: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0054: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0054: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0054: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0055: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0055: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0055: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0056: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0056: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0056: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0057: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0057: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0057: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0058: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0058: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0058: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0059: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0059: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0059: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0060: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0060: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0060: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0061: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0061: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0061: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0062: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0062: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0062: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0063: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0063: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0063: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0064: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0064: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0064: E( 1)= -0.3432
APW+lo
K= 0.25000 0.25000 0.25000 1
:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
:EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065
:EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451
:EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358
:EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289
:EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048
:EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210
:EIG00031: -3.7370174 -3.7364994 -1.6744197 -1.6744077 -1.6743804
:EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224
:EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528
:EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350
:EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564
:EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890
:EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813
:EIG00066: -1.6733778 -1.6733734 -1.6733705 -1.6733565 -1.6733270
:EIG00071: -1.6732971 -1.6732930 -1.6732648 -1.6732313 -1.6732251
:EIG00076: -1.6731808 -1.6731725 -1.6731322 -1.6731195 -1.6731189
:EIG00081: -1.6731115 -1.6731088 -1.6730938 -1.6730933 -1.6730721
:EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069
:EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489
:EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007
:EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430
:EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105
:EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613
:EIG00116: -1.6727441 -1.6727226 -1.6727158 -1.6727097 -1.6727008
:EIG00121: -1.6726901 -1.6726675 -1.6726382 -1.6726243 -1.6725910
:EIG00126: -1.6724060 -1.6723786 -1.6723745 -1.0635813 -1.0565213
:EIG00131: -1.0565050 -1.0564875 -1.0511435 -1.0511228 -1.0511038
:EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172
:EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075
:EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410
:EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934
:EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831
:EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590
:EIG00166: -0.2512544 -0.2512493 -0.2491383 -0.2491343 -0.2491300
:EIG00171: -0.2484496 -0.2484466 -0.2484351 -0.2484344 -0.2484226
:EIG00176: -0.2484187 -0.2405764 -0.2405678 -0.2405590 -0.2405568
:EIG00181: -0.2405471 -0.2405386 -0.2378893 -0.2378808 -0.2378706
:EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974
:EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346
:EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723
:EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050
:EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375
:EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742
:EIG00216: -0.1791618 -0.1791613 -0.1791596 -0.1749264 -0.1749126
:EIG00221: -0.1748991 -0.1717563 -0.1717395 -0.1717209 -0.1693564
:EIG00226: -0.1693413 -0.1693254 -0.1678172 -0.1678141 -0.1678125
:EIG00231: -0.1667507 -0.1667341 -0.1667195 -0.1664268 -0.1654543
:EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683
:EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342
:EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993
:EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267
:EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611
:EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938
:EIG00266: 0.4178971 0.4179004 0.4186238 0.4187150 0.4187954
:EIG00271: 0.4272581 0.4272791 0.4272939 0.4525422 0.4525692
:EIG00276: 0.4526350 0.4526397 0.4527054 0.4527299 0.4770057
:EIG00281: 0.4770459 0.4770864 0.4775268 0.4775920 0.4776375
:EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786
:EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372
:EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633
:EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884
:EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009
:EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963
:EIG00316: 0.5848043 0.5849204 0.5849384 0.5849422 0.5849573
:EIG00321: 0.5850694 0.5938152 0.5938341 0.5938549 0.5957432
:EIG00326: 0.5957590 0.5958448 0.5958516 0.5959422 0.5959577
:EIG00331: 0.6022312 0.6022698 0.6023027 0.6045013 0.6123100
:EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060
:EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180
:EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156
:EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043
:EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879
:EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553
:EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391
:EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943
:EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606
:EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629
:EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247
:EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989
:EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470
:EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146
:EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561
:EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265
:EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991
:EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760
:EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842
:EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342
:EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922
:EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502
:EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869
:EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957
:EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975
:EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395
:EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710
:EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211
:EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977
:EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449
:EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955
:EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996
:EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149
:EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938
:EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979
:EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182
:EIG00516: 1.2182373 1.2182607 1.2185668 1.2186143 1.2186416
:EIG00521: 1.2397443 1.2397743 1.2398077 1.2453838 1.2454408
:EIG00526: 1.2454937 1.2483779 1.2484481 1.2485181 1.2613989
:EIG00531: 1.2615424 1.2615480 1.2615508 1.2615556 1.2616998
:EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268
:EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564
:EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059
:EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175
:EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983
:EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704
:EIG00566: 1.3436186 1.3436271 1.3513928 1.3514055 1.3514101
:EIG00571: 1.3559675 1.3559903 1.3560158 1.3747039 1.3748167
:EIG00576: 1.3749300 1.4031072 1.4031359 1.4031876 1.4032031
:EIG00581: 1.4032354 1.4032417 1.4034498 1.4034704 1.4035088
:EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444
:EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780
:EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383
:EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320
:EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568
:EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190
:EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685
:EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244
:EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188
:EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773
:EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340
:EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374
:EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777
:EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791
:EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307
:EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238
:EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452
:EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975
:EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619
:EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706
:EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364
:EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444
:EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984
:EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924
:EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058
:EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411
:EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473
:EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390
:EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941
:EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693
:EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933
:EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952
:EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781
:EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252
:EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690
:EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681
:EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859
:EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676
:EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798
:EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251
:EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014
:EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109
:EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489
:EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353
:EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081
:EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420
:EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682
:EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413
:EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315
:EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720
:EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172
:EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958
:EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873
:EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413
:EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910
:EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188
:EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233
:EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966
:EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801
:EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536
:EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201
:EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683
:EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560
:EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495
:EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813
:EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119
:EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705
:EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738
:EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399
:EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767
:EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226
:EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140
:EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543
:EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969
:EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164
:EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869
:EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315
:EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755
:EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432
:EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953
:EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632
:EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485
:EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722
:EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913
:EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309
********************************************************
:KPT : NUMBER OF K-POINTS: 4
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00246: 246 -0.154536 -0.154536 2.00000000
:BAN00247: 247 -0.154521 -0.154521 2.00000000
:BAN00248: 248 -0.154505 -0.154505 2.00000000
:BAN00249: 249 -0.153841 -0.153841 2.00000000
:BAN00250: 250 -0.153799 -0.153799 2.00000000
:BAN00251: 251 -0.153757 -0.153757 2.00000000
:BAN00252: 252 -0.151678 -0.151678 2.00000000
:BAN00253: 253 -0.151663 -0.151663 2.00000000
:BAN00254: 254 -0.151647 -0.151647 2.00000000
:BAN00255: 255 -0.143227 -0.143227 2.00000000
:BAN00256: 256 -0.143226 -0.143226 2.00000000
:BAN00257: 257 0.263326 0.263326 0.00000000
:BAN00258: 258 0.335811 0.335811 0.00000000
:BAN00259: 259 0.335888 0.335888 0.00000000
:BAN00260: 260 0.335961 0.335961 0.00000000
:BAN00261: 261 0.381403 0.381403 0.00000000
Energy to separate low and high energystates: -0.31776
:NOE : NUMBER OF ELECTRONS = 512.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323
:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500
:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500
:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083
:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093
:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083
:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249
:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500
:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962
:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809
QXX QXY QYY QZZ UP TO R
:VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500
:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082
:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500
:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500
:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082
:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500
:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095
:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500
:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087
:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500
:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090
:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500
:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087
:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500
:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088
:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500
:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087
:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500
:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088
:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500
:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088
:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088
:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088
:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088
:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087
:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088
:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088
:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088
:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087
:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088
:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088
:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088
:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329
:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500
:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319
:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500
:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500
:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320
:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320
:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500
:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320
:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320
:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320
:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320
:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320
:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320
:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320
:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320
:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320
:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320
:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320
:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295
:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344
:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320
:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500
:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320
:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295
:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344
:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320
:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500
:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320
:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295
:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500
:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344
:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500
:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295
:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500
:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344
:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500
:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320
:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500
:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320
:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500
:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320
:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500
:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320
:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000
:SUM : SUM OF EIGENVALUES = -665.209569606
1.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 0.060 0.003 0.040 0.044
:1S 001: 1S -75.535278687 Ry
2.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044
:1S 002: 1S -75.535056419 Ry
3.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO003: 3.ATOM 0.064 0.003 -0.047 0.044
:1S 003: 1S -75.535278839 Ry
4.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO004: 4.ATOM 0.060 0.003 0.041 -0.044
:1S 004: 1S -75.535056268 Ry
5.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO005: 5.ATOM 0.060 0.003 0.040 -0.044
:1S 005: 1S -75.535278842 Ry
6.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO006: 6.ATOM 0.064 0.003 -0.047 0.044
:1S 006: 1S -75.535056264 Ry
7.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044
:1S 007: 1S -75.535278684 Ry
8.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO008: 8.ATOM 0.060 0.003 0.041 0.044
:1S 008: 1S -75.535056423 Ry
9.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO009: 9.ATOM 1.115 1.115 -0.003 0.000
:1S 009: 1S -75.535750251 Ry
10.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO010: 10.ATOM 1.130 1.130 -0.003 0.000
:1S 010: 1S -75.534480734 Ry
11.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000
:1S 011: 1S -75.535285438 Ry
12.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000
:1S 012: 1S -75.535049497 Ry
13.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000
:1S 013: 1S -75.535285456 Ry
14.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000
:1S 014: 1S -75.535049478 Ry
15.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO015: 15.ATOM 0.003 0.000 -0.003 0.000
:1S 015: 1S -75.535239117 Ry
16.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO016: 16.ATOM 0.003 0.000 -0.003 0.000
:1S 016: 1S -75.535195463 Ry
17.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000
:1S 017: 1S -75.535218072 Ry
18.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO018: 18.ATOM 0.114 0.114 -0.003 0.000
:1S 018: 1S -75.535217024 Ry
19.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000
:1S 019: 1S -75.535218071 Ry
20.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO020: 20.ATOM 0.114 0.114 -0.003 0.000
:1S 020: 1S -75.535217026 Ry
21.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000
:1S 021: 1S -75.535217366 Ry
22.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO022: 22.ATOM 0.022 0.022 -0.003 0.000
:1S 022: 1S -75.535217152 Ry
23.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000
:1S 023: 1S -75.535217366 Ry
24.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO024: 24.ATOM 0.022 0.022 -0.003 0.000
:1S 024: 1S -75.535217151 Ry
25.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002
:1S 025: 1S -75.535218072 Ry
26.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO026: 26.ATOM 0.114 0.114 -0.003 0.000
:1S 026: 1S -75.535217024 Ry
27.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000
:1S 027: 1S -75.535217366 Ry
28.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO028: 28.ATOM 0.022 0.022 -0.003 0.000
:1S 028: 1S -75.535217152 Ry
29.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002
:1S 029: 1S -75.535218072 Ry
30.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO030: 30.ATOM 0.114 0.114 -0.003 0.000
:1S 030: 1S -75.535217024 Ry
31.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000
:1S 031: 1S -75.535217366 Ry
32.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO032: 32.ATOM 0.022 0.022 -0.003 0.000
:1S 032: 1S -75.535217152 Ry
33.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO033: 33.ATOM 2.485 -2.485 0.025 0.000
:1S 033: 1S -201.646071150 Ry
:2S 033: 2S -18.028640949 Ry
:2PP033: 2P* -13.622260376 Ry
:2P 033: 2P -13.497590296 Ry
34.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO034: 34.ATOM 0.455 0.455 0.025 0.000
:1S 034: 1S -201.646075482 Ry
:2S 034: 2S -18.028644592 Ry
:2PP034: 2P* -13.622264092 Ry
:2P 034: 2P -13.497594007 Ry
35.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO035: 35.ATOM 0.187 -0.185 0.025 0.000
:1S 035: 1S -201.646075813 Ry
:2S 035: 2S -18.028644953 Ry
:2PP035: 2P* -13.622264450 Ry
:2P 035: 2P -13.497594365 Ry
36.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO036: 36.ATOM 0.226 0.225 0.025 0.000
:1S 036: 1S -201.646075536 Ry
:2S 036: 2S -18.028644673 Ry
:2PP036: 2P* -13.622264170 Ry
:2P 036: 2P -13.497594085 Ry
37.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO037: 37.ATOM 0.187 -0.186 0.025 0.000
:1S 037: 1S -201.646075813 Ry
:2S 037: 2S -18.028644953 Ry
:2PP037: 2P* -13.622264449 Ry
:2P 037: 2P -13.497594365 Ry
38.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO038: 38.ATOM 0.226 0.225 0.025 0.000
:1S 038: 1S -201.646075535 Ry
:2S 038: 2S -18.028644672 Ry
:2PP038: 2P* -13.622264169 Ry
:2P 038: 2P -13.497594084 Ry
39.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO039: 39.ATOM 0.067 -0.062 0.025 0.000
:1S 039: 1S -201.646075699 Ry
:2S 039: 2S -18.028644866 Ry
:2PP039: 2P* -13.622264360 Ry
:2P 039: 2P -13.497594276 Ry
40.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO040: 40.ATOM 0.067 0.062 0.025 0.000
:1S 040: 1S -201.646075506 Ry
:2S 040: 2S -18.028644671 Ry
:2PP040: 2P* -13.622264165 Ry
:2P 040: 2P -13.497594080 Ry
41.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO041: 41.ATOM 0.278 -0.277 0.026 0.001
:1S 041: 1S -201.646076090 Ry
:2S 041: 2S -18.028645231 Ry
:2PP041: 2P* -13.622264727 Ry
:2P 041: 2P -13.497594643 Ry
42.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO042: 42.ATOM 0.185 0.183 0.025 0.000
:1S 042: 1S -201.646075566 Ry
:2S 042: 2S -18.028644703 Ry
:2PP042: 2P* -13.622264200 Ry
:2P 042: 2P -13.497594116 Ry
43.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO043: 43.ATOM 0.278 -0.277 0.024 0.001
:1S 043: 1S -201.646076089 Ry
:2S 043: 2S -18.028645230 Ry
:2PP043: 2P* -13.622264726 Ry
:2P 043: 2P -13.497594642 Ry
44.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO044: 44.ATOM 0.185 0.183 0.025 0.000
:1S 044: 1S -201.646075566 Ry
:2S 044: 2S -18.028644704 Ry
:2PP044: 2P* -13.622264201 Ry
:2P 044: 2P -13.497594116 Ry
45.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001
:1S 045: 1S -201.646076090 Ry
:2S 045: 2S -18.028645231 Ry
:2PP045: 2P* -13.622264727 Ry
:2P 045: 2P -13.497594643 Ry
46.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO046: 46.ATOM 0.185 0.183 0.025 0.000
:1S 046: 1S -201.646075566 Ry
:2S 046: 2S -18.028644703 Ry
:2PP046: 2P* -13.622264200 Ry
:2P 046: 2P -13.497594116 Ry
47.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001
:1S 047: 1S -201.646076089 Ry
:2S 047: 2S -18.028645230 Ry
:2PP047: 2P* -13.622264726 Ry
:2P 047: 2P -13.497594642 Ry
48.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO048: 48.ATOM 0.185 0.183 0.025 0.000
:1S 048: 1S -201.646075566 Ry
:2S 048: 2S -18.028644704 Ry
:2PP048: 2P* -13.622264201 Ry
:2P 048: 2P -13.497594116 Ry
49.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO049: 49.ATOM 0.728 0.396 0.025 0.611
:1S 049: 1S -201.646270111 Ry
:2S 049: 2S -18.028840410 Ry
:2PP049: 2P* -13.622459786 Ry
:2P 049: 2P -13.497789709 Ry
50.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO050: 50.ATOM 0.731 0.396 0.025 -0.614
:1S 050: 1S -201.645881279 Ry
:2S 050: 2S -18.028449187 Ry
:2PP050: 2P* -13.622068812 Ry
:2P 050: 2P -13.497398720 Ry
51.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO051: 51.ATOM 0.072 -0.005 0.025 0.067
:1S 051: 1S -201.646113611 Ry
:2S 051: 2S -18.028683234 Ry
:2PP051: 2P* -13.622302680 Ry
:2P 051: 2P -13.497632598 Ry
52.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066
:1S 052: 1S -201.646038014 Ry
:2S 052: 2S -18.028606645 Ry
:2PP052: 2P* -13.622226195 Ry
:2P 052: 2P -13.497556108 Ry
53.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO053: 53.ATOM 0.728 0.396 0.025 -0.611
:1S 053: 1S -201.646270111 Ry
:2S 053: 2S -18.028840410 Ry
:2PP053: 2P* -13.622459786 Ry
:2P 053: 2P -13.497789709 Ry
54.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO054: 54.ATOM 0.731 0.396 0.025 0.614
:1S 054: 1S -201.645881278 Ry
:2S 054: 2S -18.028449187 Ry
:2PP054: 2P* -13.622068812 Ry
:2P 054: 2P -13.497398720 Ry
55.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067
:1S 055: 1S -201.646113611 Ry
:2S 055: 2S -18.028683234 Ry
:2PP055: 2P* -13.622302680 Ry
:2P 055: 2P -13.497632598 Ry
56.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO056: 56.ATOM 0.071 -0.006 0.025 0.066
:1S 056: 1S -201.646038014 Ry
:2S 056: 2S -18.028606645 Ry
:2PP056: 2P* -13.622226195 Ry
:2P 056: 2P -13.497556108 Ry
57.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO057: 57.ATOM 0.748 0.395 0.635 0.000
:1S 057: 1S -201.646270007 Ry
:2S 057: 2S -18.028840314 Ry
:2PP057: 2P* -13.622459689 Ry
:2P 057: 2P -13.497789611 Ry
58.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO058: 58.ATOM 0.709 0.396 -0.588 0.000
:1S 058: 1S -201.645881379 Ry
:2S 058: 2S -18.028449280 Ry
:2PP058: 2P* -13.622068906 Ry
:2P 058: 2P -13.497398814 Ry
59.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO059: 59.ATOM 0.706 0.395 -0.585 0.000
:1S 059: 1S -201.646270039 Ry
:2S 059: 2S -18.028840343 Ry
:2PP059: 2P* -13.622459718 Ry
:2P 059: 2P -13.497789641 Ry
60.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO060: 60.ATOM 0.751 0.396 0.638 0.000
:1S 060: 1S -201.645881362 Ry
:2S 060: 2S -18.028449266 Ry
:2PP060: 2P* -13.622068892 Ry
:2P 060: 2P -13.497398799 Ry
61.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO061: 61.ATOM 0.092 -0.005 0.092 0.000
:1S 061: 1S -201.646113617 Ry
:2S 061: 2S -18.028683240 Ry
:2PP061: 2P* -13.622302686 Ry
:2P 061: 2P -13.497632604 Ry
62.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000
:1S 062: 1S -201.646038009 Ry
:2S 062: 2S -18.028606640 Ry
:2PP062: 2P* -13.622226190 Ry
:2P 062: 2P -13.497556102 Ry
63.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000
:1S 063: 1S -201.646113617 Ry
:2S 063: 2S -18.028683239 Ry
:2PP063: 2P* -13.622302685 Ry
:2P 063: 2P -13.497632604 Ry
64.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO064: 64.ATOM 0.092 -0.006 0.091 0.000
:1S 064: 1S -201.646038007 Ry
:2S 064: 2S -18.028606638 Ry
:2PP064: 2P* -13.622226188 Ry
:2P 064: 2P -13.497556100 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 50.044774 0.000000 823.018015 873.062789
:RTO002: 2 50.047333 0.000000 823.017865 873.065198
:RTO003: 3 50.044774 0.000000 823.018015 873.062789
:RTO004: 4 50.047333 0.000000 823.017865 873.065198
:RTO005: 5 50.044774 0.000000 823.018015 873.062789
:RTO006: 6 50.047333 0.000000 823.017865 873.065198
:RTO007: 7 50.044774 0.000000 823.018015 873.062789
:RTO008: 8 50.047333 0.000000 823.017865 873.065198
:RTO009: 9 50.048155 0.000000 823.017851 873.066005
:RTO010: 10 50.047664 0.000000 823.017811 873.065475
:RTO011: 11 50.044814 0.000000 823.018013 873.062827
:RTO012: 12 50.047291 0.000000 823.017867 873.065158
:RTO013: 13 50.044814 0.000000 823.018013 873.062827
:RTO014: 14 50.047291 0.000000 823.017867 873.065158
:RTO015: 15 50.044395 0.000000 823.018037 873.062432
:RTO016: 16 50.043998 0.000000 823.018060 873.062058
:RTO017: 17 50.044202 0.000000 823.018048 873.062250
:RTO018: 18 50.044194 0.000000 823.018049 873.062242
:RTO019: 19 50.044202 0.000000 823.018048 873.062250
:RTO020: 20 50.044194 0.000000 823.018049 873.062243
:RTO021: 21 50.044197 0.000000 823.018048 873.062246
:RTO022: 22 50.044195 0.000000 823.018049 873.062244
:RTO023: 23 50.044197 0.000000 823.018048 873.062246
:RTO024: 24 50.044195 0.000000 823.018049 873.062244
:RTO025: 25 50.044202 0.000000 823.018048 873.062250
:RTO026: 26 50.044194 0.000000 823.018049 873.062243
:RTO027: 27 50.044197 0.000000 823.018048 873.062246
:RTO028: 28 50.044195 0.000000 823.018049 873.062244
:RTO029: 29 50.044202 0.000000 823.018048 873.062250
:RTO030: 30 50.044194 0.000000 823.018049 873.062243
:RTO031: 31 50.044197 0.000000 823.018048 873.062246
:RTO032: 32 50.044195 0.000000 823.018049 873.062244
:RTO033: 33 25.473588 0.000000 3536.577561 3562.051149
:RTO034: 34 25.473587 0.000000 3536.577569 3562.051156
:RTO035: 35 25.473586 0.000000 3536.577569 3562.051155
:RTO036: 36 25.473586 0.000000 3536.577569 3562.051155
:RTO037: 37 25.473586 0.000000 3536.577569 3562.051155
:RTO038: 38 25.473586 0.000000 3536.577569 3562.051155
:RTO039: 39 25.473585 0.000000 3536.577569 3562.051154
:RTO040: 40 25.473585 0.000000 3536.577569 3562.051154
:RTO041: 41 25.473586 0.000000 3536.577569 3562.051155
:RTO042: 42 25.473586 0.000000 3536.577569 3562.051155
:RTO043: 43 25.473586 0.000000 3536.577569 3562.051155
:RTO044: 44 25.473586 0.000000 3536.577569 3562.051155
:RTO045: 45 25.473586 0.000000 3536.577569 3562.051155
:RTO046: 46 25.473586 0.000000 3536.577569 3562.051155
:RTO047: 47 25.473586 0.000000 3536.577569 3562.051155
:RTO048: 48 25.473586 0.000000 3536.577569 3562.051155
:RTO049: 49 25.473559 0.000000 3536.577556 3562.051115
:RTO050: 50 25.473617 0.000000 3536.577583 3562.051200
:RTO051: 51 25.473582 0.000000 3536.577563 3562.051145
:RTO052: 52 25.473591 0.000000 3536.577575 3562.051165
:RTO053: 53 25.473559 0.000000 3536.577556 3562.051115
:RTO054: 54 25.473617 0.000000 3536.577583 3562.051200
:RTO055: 55 25.473582 0.000000 3536.577563 3562.051145
:RTO056: 56 25.473591 0.000000 3536.577575 3562.051165
:RTO057: 57 25.473558 0.000000 3536.577556 3562.051114
:RTO058: 58 25.473618 0.000000 3536.577582 3562.051200
:RTO059: 59 25.473559 0.000000 3536.577556 3562.051115
:RTO060: 60 25.473617 0.000000 3536.577583 3562.051200
:RTO061: 61 25.473582 0.000000 3536.577563 3562.051145
:RTO062: 62 25.473591 0.000000 3536.577575 3562.051165
:RTO063: 63 25.473582 0.000000 3536.577563 3562.051145
:RTO064: 64 25.473591 0.000000 3536.577575 3562.051165
Note: symmetry trapping
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389
:NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635
:OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000
:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000
:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000
:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000
:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000
:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000
:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000
:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000
:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000
:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000
:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000
:DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000
:DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000
:DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000
:DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000
:DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000
:DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000
:DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000
:DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000
:DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000
:DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000
:DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000
:DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000
:DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000
:DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000
:DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000
:DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000
:DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000
:DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000
:DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000
:DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000
:DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000
:DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000
:DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000
:DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000
:DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000
:DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000
:DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000
:DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000
:DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000
:DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000
:DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000
:DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000
:DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000
:DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000
:DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000
:DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000
:DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000
:DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000
:DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000
:DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000
:DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000
:DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000
:DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000
:DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000
:DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000
:DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000
:DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000
:DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000
:DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000
:DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000
:DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000
:BIG check (qbig,qrms,qtot) 0.223D-09 0.209D-09 0.265D-09
******************************************************
* MULTISECANT MIXING VER4 OPTIONS *
* Unpredicted Step Limit 0.100000 *
* Plane Wave Dynamic Rescaling *
* Dynamic Regularization active *
* Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 *
* SQRT Multiplicity/Degeneracy *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.991E-08 %
:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.417E-09 %
:INFO : Dynamic rescale 9.845E+00 1.000E-01
:INFO : Number of Memory Steps 1 Skipping 0
:INFO : Bounds 0.363D-01 0.200D+00 0.225D+00 0.363D-01
:DIRM : MEMORY 1/8 RESCALE 9.84 RED 0.964 PRED 1.000 NEXT 0.445 COND 1.00E+00
:DIRP : |BROYD|= 5.519E-09 |PRATT|= 2.521E-10 ANGLE= 1.3 DEGREES
:DIRB : |BROYD|= 7.836E-09 |PRATT|= 3.556E-10 ANGLE= 13.2 DEGREES
:MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.036
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636
:CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -39940.36225097
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
:FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces
:FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces
:FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces
:FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces
:FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces
:FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces
:FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces
:FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces
:FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces
:FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces
:FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces
:FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces
:FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces
:FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces
:FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces
:FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces
:FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces
:FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces
:FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces
:FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces
:FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces
:FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces
:FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces
:FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces
:FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces
:FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces
:FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces
:FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces
:FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces
:FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces
:FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces
:FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces
:FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces
:FCA002: 2.ATOM -0.010 0.139 0.113 partial forces
:FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces
:FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces
:FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces
:FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces
:FCA007: 7.ATOM -0.011 0.138 0.113 partial forces
:FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces
:FCA009: 9.ATOM -1.677 0.027 0.000 partial forces
:FCA010: 10.ATOM -1.677 0.025 0.000 partial forces
:FCA011: 11.ATOM 0.013 0.026 0.000 partial forces
:FCA012: 12.ATOM 0.014 0.026 0.000 partial forces
:FCA013: 13.ATOM 0.013 0.026 0.000 partial forces
:FCA014: 14.ATOM 0.014 0.026 0.000 partial forces
:FCA015: 15.ATOM -0.002 0.026 0.000 partial forces
:FCA016: 16.ATOM -0.001 0.026 0.000 partial forces
:FCA017: 17.ATOM 0.610 0.022 0.000 partial forces
:FCA018: 18.ATOM -0.282 0.026 0.000 partial forces
:FCA019: 19.ATOM 0.608 0.029 0.000 partial forces
:FCA020: 20.ATOM -0.282 0.025 0.000 partial forces
:FCA021: 21.ATOM 0.053 0.026 0.000 partial forces
:FCA022: 22.ATOM -0.057 0.026 0.000 partial forces
:FCA023: 23.ATOM 0.053 0.025 0.000 partial forces
:FCA024: 24.ATOM -0.057 0.025 0.000 partial forces
:FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces
:FCA026: 26.ATOM -0.282 0.026 0.000 partial forces
:FCA027: 27.ATOM 0.053 0.026 0.000 partial forces
:FCA028: 28.ATOM -0.057 0.026 0.000 partial forces
:FCA029: 29.ATOM 0.608 0.026 0.003 partial forces
:FCA030: 30.ATOM -0.282 0.026 0.000 partial forces
:FCA031: 31.ATOM 0.053 0.026 0.000 partial forces
:FCA032: 32.ATOM -0.057 0.026 0.000 partial forces
:FCA033: 33.ATOM -1.117 0.009 0.000 partial forces
:FCA034: 34.ATOM 0.038 0.009 0.000 partial forces
:FCA035: 35.ATOM -0.014 0.009 0.000 partial forces
:FCA036: 36.ATOM 0.018 0.009 0.000 partial forces
:FCA037: 37.ATOM -0.015 0.009 0.000 partial forces
:FCA038: 38.ATOM 0.018 0.009 0.000 partial forces
:FCA039: 39.ATOM -0.005 0.009 0.000 partial forces
:FCA040: 40.ATOM 0.005 0.009 0.000 partial forces
:FCA041: 41.ATOM -0.022 0.009 0.000 partial forces
:FCA042: 42.ATOM 0.013 0.009 0.000 partial forces
:FCA043: 43.ATOM -0.022 0.009 0.000 partial forces
:FCA044: 44.ATOM 0.013 0.009 0.000 partial forces
:FCA045: 45.ATOM -0.022 0.009 0.000 partial forces
:FCA046: 46.ATOM 0.013 0.009 0.000 partial forces
:FCA047: 47.ATOM -0.022 0.009 0.000 partial forces
:FCA048: 48.ATOM 0.013 0.009 0.000 partial forces
:FCA049: 49.ATOM 0.045 0.009 0.065 partial forces
:FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces
:FCA051: 51.ATOM -0.001 0.009 0.005 partial forces
:FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces
:FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces
:FCA054: 54.ATOM 0.045 0.009 0.065 partial forces
:FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces
:FCA056: 56.ATOM -0.001 0.009 0.004 partial forces
:FCA057: 57.ATOM 0.045 0.074 0.000 partial forces
:FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces
:FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces
:FCA060: 60.ATOM 0.045 0.074 0.000 partial forces
:FCA061: 61.ATOM -0.001 0.014 0.000 partial forces
:FCA062: 62.ATOM -0.001 0.004 0.000 partial forces
:FCA063: 63.ATOM -0.001 0.004 0.000 partial forces
:FCA064: 64.ATOM -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces
:FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces
:FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces
:FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces
:FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces
:FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces
:FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces
:FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces
:FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces
:FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces
:FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces
:FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces
:FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces
:FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces
:FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces
:FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces
:FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces
:FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces
:FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces
:FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces
:FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces
:FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces
:FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces
:FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces
:FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces
:FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces
:FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces
:FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces
:FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces
:FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces
:FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces
:FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces
:FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces
---------
:ITE033: 33. ITERATION
---------
:NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Title
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 9947.00586
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 180 180 180 Factor: 2.00
ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00
:EFG001: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 0.00003 0.00000 0.00048 0.00000
0.00004 0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403
-0.0439 0.1061 1.0000
-0.0336 1.0000 -0.1076
:ANG001: ANGLE WITH OLD X-AXIS = 3.2
:ETA001: ASYMM. ETA = 0.39440
ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00
:EFG002: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 0.00004 0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000
0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494
0.0429 -0.1096 1.0000
0.0616 1.0000 0.1068
:ANG002: ANGLE WITH OLD X-AXIS = 4.3
:ETA002: ASYMM. ETA = 0.52912
ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00
:EFG003: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000
0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382
0.0438 1.0000 -0.1060
-0.0336 0.1075 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 3.2
:ETA003: ASYMM. ETA = 0.39424
ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00
:EFG004: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000
0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569
-0.0428 1.0000 0.1095
0.0616 -0.1066 1.0000
:ANG004: ANGLE WITH OLD X-AXIS = 4.3
:ETA004: ASYMM. ETA = 0.52930
ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00
:EFG005: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000
-0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403
-0.0439 -0.1061 1.0000
0.0336 1.0000 0.1076
:ANG005: ANGLE WITH OLD X-AXIS = 3.2
:ETA005: ASYMM. ETA = 0.39440
ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00
:EFG006: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000
-0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494
0.0429 0.1096 1.0000
-0.0616 1.0000 -0.1068
:ANG006: ANGLE WITH OLD X-AXIS = 4.3
:ETA006: ASYMM. ETA = 0.52912
ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00
:EFG007: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 0.00003 0.00000 0.00021 0.00000
-0.00004 0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382
0.0438 1.0000 0.1060
0.0336 -0.1075 1.0000
:ANG007: ANGLE WITH OLD X-AXIS = 3.2
:ETA007: ASYMM. ETA = 0.39424
ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00
:EFG008: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000
-0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569
-0.0428 1.0000 -0.1095
-0.0616 0.1066 1.0000
:ANG008: ANGLE WITH OLD X-AXIS = 4.3
:ETA008: ASYMM. ETA = 0.52929
ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00
:EFG009: EFG = 0.01540 *10**21 V / m**2
V20 TOT/SRF= -0.00655 -0.00002
V22 TOT/SRF= 0.01161 0.00004
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.01540 0.00001 0.00000 0.01540 0.00000 0.00000
0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000
0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000
0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG009: ANGLE WITH OLD X-AXIS = 0.0
:ETA009: ASYMM. ETA = 0.01740
ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00
:EFG010: EFG = -0.01587 *10**21 V / m**2
V20 TOT/SRF= 0.00698 0.00000
V22 TOT/SRF= -0.01183 -0.00002
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000
0.00001 0.00780 0.00000 0.00000 0.00806 0.00000
0.00000 0.00000 0.00806 0.00000 0.00000 0.00780
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0004
-0.0004 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG010: ANGLE WITH OLD X-AXIS = 0.0
:ETA010: ASYMM. ETA = 0.01669
ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00
:EFG011: EFG = 0.00105 *10**21 V / m**2
V20 TOT/SRF= -0.00019 -0.00004
V22 TOT/SRF= -0.00094 -0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00105 0.00000 0.00000 0.00105 0.00000
0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG011: ANGLE WITH OLD X-AXIS = 0.0
:ETA011: ASYMM. ETA = 0.58084
ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00
:EFG012: EFG = -0.00123 *10**21 V / m**2
V20 TOT/SRF= 0.00050 0.00003
V22 TOT/SRF= 0.00094 0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000
0.00000 0.00000 0.00058 0.00000 0.00000 0.00058
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG012: ANGLE WITH OLD X-AXIS = 0.0
:ETA012: ASYMM. ETA = 0.05998
ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00
:EFG013: EFG = 0.00131 *10**21 V / m**2
V20 TOT/SRF= 0.00114 0.00010
V22 TOT/SRF= -0.00017 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000
0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001
-0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG013: ANGLE WITH OLD X-AXIS = 0.0
:ETA013: ASYMM. ETA = 0.25956
ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00
:EFG014: EFG = -0.00096 *10**21 V / m**2
V20 TOT/SRF= -0.00083 -0.00011
V22 TOT/SRF= 0.00017 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 0.00031 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG014: ANGLE WITH OLD X-AXIS = 0.0
:ETA014: ASYMM. ETA = 0.35451
ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00
:EFG015: EFG = -0.00033 *10**21 V / m**2
V20 TOT/SRF= 0.00026 0.00001
V22 TOT/SRF= -0.00018 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 0.00003 0.00000 0.00000 0.00003 0.00000
0.00000 0.00000 0.00030 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG015: ANGLE WITH OLD X-AXIS = 0.0
:ETA015: ASYMM. ETA = 0.81692
ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00
:EFG016: EFG = -0.00021 *10**21 V / m**2
V20 TOT/SRF= 0.00005 -0.00002
V22 TOT/SRF= 0.00018 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00015 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000
0.00000 0.00000 0.00006 0.00000 0.00000 0.00006
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG016: ANGLE WITH OLD X-AXIS = 0.0
:ETA016: ASYMM. ETA = 0.42235
ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00
:EFG017: EFG = -0.00339 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= -0.00331 -0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000
-0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00017
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000
0.9913 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG017: ANGLE WITH OLD X-AXIS = 44.7
:ETA017: ASYMM. ETA = 0.90244
ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00
:EFG018: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00008 -0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000
-0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000
1.0000 -0.9983 0.0000
0.0000 0.0000 1.0000
:ANG018: ANGLE WITH OLD X-AXIS = 45.0
:ETA018: ASYMM. ETA = 0.92260
ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00
:EFG019: EFG = -0.00341 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= 0.00332 0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000
0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000
0.00000 0.00000 0.00016 0.00000 0.00000 0.00016
MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000
-0.9914 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG019: ANGLE WITH OLD X-AXIS = 44.8
:ETA019: ASYMM. ETA = 0.90315
ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00
:EFG020: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00008 0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000
0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9979 1.0000 0.0000
1.0000 0.9979 0.0000
0.0000 0.0000 1.0000
:ANG020: ANGLE WITH OLD X-AXIS = 134.9
:ETA020: ASYMM. ETA = 0.92920
ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00
:EFG021: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000
0.9599 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG021: ANGLE WITH OLD X-AXIS = 43.8
:ETA021: ASYMM. ETA = 0.19884
ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00
:EFG022: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000
1.0000 0.9802 0.0000
0.0000 0.0000 1.0000
:ANG022: ANGLE WITH OLD X-AXIS = 134.4
:ETA022: ASYMM. ETA = 0.18130
ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00
:EFG023: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 0.9597 0.0000
-0.9597 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG023: ANGLE WITH OLD X-AXIS = 43.8
:ETA023: ASYMM. ETA = 0.19854
ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00
:EFG024: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000
1.0000 -0.9803 0.0000
0.0000 0.0000 1.0000
:ANG024: ANGLE WITH OLD X-AXIS = 45.6
:ETA024: ASYMM. ETA = 0.17996
ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00
:EFG025: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00332 -0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
-0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000
0.0003 0.0003 1.0000
0.9522 1.0000 -0.0003
:ANG025: ANGLE WITH OLD X-AXIS = 43.6
:ETA025: ASYMM. ETA = 0.93989
ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00
:EFG026: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00008 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
-0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108
-0.0118 -0.0003 1.0000
0.2854 1.0000 0.0034
:ANG026: ANGLE WITH OLD X-AXIS = 15.9
:ETA026: ASYMM. ETA = 0.12216
ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00
:EFG027: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053
0.0053 0.0000 1.0000
0.0663 1.0000 -0.0004
:ANG027: ANGLE WITH OLD X-AXIS = 3.8
:ETA027: ASYMM. ETA = 0.02782
ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00
:EFG028: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8171
0.0000 0.8200 1.0000
1.0000 -0.0599 0.0490
:ANG028: ANGLE WITH OLD X-AXIS = 87.3
:ETA028: ASYMM. ETA = 0.00068
ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00
:EFG029: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00332 0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000
0.0003 -0.0003 1.0000
-0.9522 1.0000 0.0003
:ANG029: ANGLE WITH OLD X-AXIS = 43.6
:ETA029: ASYMM. ETA = 0.93989
ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00
:EFG030: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00008 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106
-0.0116 0.0003 1.0000
-0.2854 1.0000 -0.0033
:ANG030: ANGLE WITH OLD X-AXIS = 15.9
:ETA030: ASYMM. ETA = 0.12216
ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00
:EFG031: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063
0.0064 0.0000 1.0000
-0.0663 1.0000 0.0004
:ANG031: ANGLE WITH OLD X-AXIS = 3.8
:ETA031: ASYMM. ETA = 0.02782
ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00
:EFG032: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8302
0.0000 0.8332 1.0000
1.0000 0.0599 -0.0497
:ANG032: ANGLE WITH OLD X-AXIS = 92.6
:ETA032: ASYMM. ETA = 0.00073
ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00
:EFG033: EFG = 0.00087 *10**21 V / m**2
V20 TOT/SRF= 0.00075 -0.00002
V22 TOT/SRF= -0.00032 0.00003
V22M TOT/SRF= -0.00005 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000
-0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000 0.00087
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001
0.0779 1.0000 0.0001
0.0001 -0.0001 1.0000
:ANG033: ANGLE WITH OLD X-AXIS = 4.5
:ETA033: ASYMM. ETA = 0.75848
ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00
:EFG034: EFG = 0.00062 *10**21 V / m**2
V20 TOT/SRF= 0.00054 0.00000
V22 TOT/SRF= 0.00005 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000
0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000
0.00000 0.00000 0.00062 0.00000 0.00000 0.00062
MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000
-0.0099 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG034: ANGLE WITH OLD X-AXIS = 0.6
:ETA034: ASYMM. ETA = 0.16222
ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00
:EFG035: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000
-0.0056 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG035: ANGLE WITH OLD X-AXIS = 0.3
:ETA035: ASYMM. ETA = 0.07092
ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00
:EFG036: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000
-0.0122 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG036: ANGLE WITH OLD X-AXIS = 0.7
:ETA036: ASYMM. ETA = 0.09755
ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00
:EFG037: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000
0.0087 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG037: ANGLE WITH OLD X-AXIS = 0.5
:ETA037: ASYMM. ETA = 0.08085
ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00
:EFG038: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000
-0.0092 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG038: ANGLE WITH OLD X-AXIS = 0.5
:ETA038: ASYMM. ETA = 0.09210
ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00
:EFG039: EFG = 0.00066 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000
0.00000 0.00000 0.00066 0.00000 0.00000 0.00066
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000
0.0039 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG039: ANGLE WITH OLD X-AXIS = 0.2
:ETA039: ASYMM. ETA = 0.01032
ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00
:EFG040: EFG = 0.00065 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000
0.00000 0.00000 0.00065 0.00000 0.00000 0.00065
MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000
-0.0324 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG040: ANGLE WITH OLD X-AXIS = 1.9
:ETA040: ASYMM. ETA = 0.00401
ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00
:EFG041: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000
-0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
0.5901 -0.8581 -0.9723
:ANG041: ANGLE WITH OLD X-AXIS = 45.4
:ETA041: ASYMM. ETA = 0.93729
ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00
:EFG042: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920
-0.8354 0.4110 1.0000
-0.4330 1.0000 -0.7930
:ANG042: ANGLE WITH OLD X-AXIS = 42.6
:ETA042: ASYMM. ETA = 0.87817
ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00
:EFG043: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000
-0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
0.5899 -0.8579 0.9730
:ANG043: ANGLE WITH OLD X-AXIS = 45.4
:ETA043: ASYMM. ETA = 0.93713
ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00
:EFG044: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921
0.8357 -0.4116 1.0000
-0.4328 1.0000 0.7938
:ANG044: ANGLE WITH OLD X-AXIS = 42.6
:ETA044: ASYMM. ETA = 0.87748
ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00
:EFG045: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000
0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
-0.5901 0.8581 0.9723
:ANG045: ANGLE WITH OLD X-AXIS = 45.4
:ETA045: ASYMM. ETA = 0.93729
ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00
:EFG046: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920
-0.8354 -0.4110 1.0000
0.4330 1.0000 0.7930
:ANG046: ANGLE WITH OLD X-AXIS = 42.6
:ETA046: ASYMM. ETA = 0.87817
ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00
:EFG047: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000
0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
-0.5899 0.8579 -0.9730
:ANG047: ANGLE WITH OLD X-AXIS = 45.4
:ETA047: ASYMM. ETA = 0.93713
ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00
:EFG048: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921
0.8357 0.4116 1.0000
0.4328 1.0000 -0.7938
:ANG048: ANGLE WITH OLD X-AXIS = 42.6
:ETA048: ASYMM. ETA = 0.87748
ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00
:EFG049: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00826 0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 -0.6060 -0.0006
:ANG049: ANGLE WITH OLD X-AXIS = 58.8
:ETA049: ASYMM. ETA = 0.04360
ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00
:EFG050: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00829 0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 0.6795 -0.0004
:ANG050: ANGLE WITH OLD X-AXIS = 124.2
:ETA050: ASYMM. ETA = 0.08954
ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00
:EFG051: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
-0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000
0.0000 0.0000 1.0000
0.0128 1.0000 0.0000
:ANG051: ANGLE WITH OLD X-AXIS = 0.7
:ETA051: ASYMM. ETA = 0.62545
ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00
:EFG052: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
-0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000
0.0000 0.0000 1.0000
-0.0430 1.0000 0.0000
:ANG052: ANGLE WITH OLD X-AXIS = 2.5
:ETA052: ASYMM. ETA = 0.98629
ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00
:EFG053: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00826 -0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
-0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 0.6060 0.0006
:ANG053: ANGLE WITH OLD X-AXIS = 121.2
:ETA053: ASYMM. ETA = 0.04360
ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00
:EFG054: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00829 -0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
-0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 -0.6795 0.0004
:ANG054: ANGLE WITH OLD X-AXIS = 55.8
:ETA054: ASYMM. ETA = 0.08954
ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00
:EFG055: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000
0.0000 0.0000 1.0000
-0.0128 1.0000 0.0000
:ANG055: ANGLE WITH OLD X-AXIS = 0.7
:ETA055: ASYMM. ETA = 0.62545
ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00
:EFG056: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000
0.0000 0.0000 1.0000
0.0430 1.0000 0.0000
:ANG056: ANGLE WITH OLD X-AXIS = 2.5
:ETA056: ASYMM. ETA = 0.98629
ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00
:EFG057: EFG = 0.01152 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00382 -0.00005
V22M TOT/SRF= 0.00825 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00825 0.00000 0.01152 0.00000 0.00000
0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000
1.0000 -0.6388 0.0000
0.0000 0.0000 1.0000
:ANG057: ANGLE WITH OLD X-AXIS = 57.4
:ETA057: ASYMM. ETA = 0.15523
ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00
:EFG058: EFG = -0.01221 *10**21 V / m**2
V20 TOT/SRF= 0.00539 0.00005
V22 TOT/SRF= 0.00377 0.00005
V22M TOT/SRF= 0.00828 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000
0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000
1.0000 0.6433 0.0000
0.0000 0.0000 1.0000
:ANG058: ANGLE WITH OLD X-AXIS = 122.8
:ETA058: ASYMM. ETA = 0.02008
ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00
:EFG059: EFG = 0.01154 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00383 -0.00005
V22M TOT/SRF= -0.00826 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000
-0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000
1.0000 0.6386 0.0000
0.0000 0.0000 1.0000
:ANG059: ANGLE WITH OLD X-AXIS = 122.6
:ETA059: ASYMM. ETA = 0.15557
ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00
:EFG060: EFG = -0.01223 *10**21 V / m**2
V20 TOT/SRF= 0.00540 0.00005
V22 TOT/SRF= 0.00378 0.00005
V22M TOT/SRF= -0.00829 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000
-0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000
1.0000 -0.6429 0.0000
0.0000 0.0000 1.0000
:ANG060: ANGLE WITH OLD X-AXIS = 57.3
:ETA060: ASYMM. ETA = 0.01941
ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00
:EFG061: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000
-0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000
0.0194 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG061: ANGLE WITH OLD X-AXIS = 1.1
:ETA061: ASYMM. ETA = 0.60095
ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00
:EFG062: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000
-0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000
-0.0204 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG062: ANGLE WITH OLD X-AXIS = 1.2
:ETA062: ASYMM. ETA = 0.81453
ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00
:EFG063: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000
0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000
-0.0193 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG063: ANGLE WITH OLD X-AXIS = 1.1
:ETA063: ASYMM. ETA = 0.60086
ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00
:EFG064: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00004 0.00000 0.00088 0.00000 0.00000
0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000
0.0203 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG064: ANGLE WITH OLD X-AXIS = 1.2
:ETA064: ASYMM. ETA = 0.81409
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 0.244 -0.013 0.186 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF007: 7.ATOM 0.243 -0.014 0.185 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF009: 9.ATOM 2.792 -2.792 0.030 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF010: 10.ATOM 2.807 -2.807 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF011: 11.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF012: 12.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF013: 13.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF014: 14.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF015: 15.ATOM 0.029 -0.002 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF016: 16.ATOM 0.029 -0.001 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF017: 17.ATOM 0.877 0.877 0.023 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF018: 18.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF019: 19.ATOM 0.876 0.875 0.034 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF020: 20.ATOM 0.397 -0.396 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF021: 21.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF022: 22.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF023: 23.ATOM 0.078 0.073 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF024: 24.ATOM 0.084 -0.079 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF025: 25.ATOM 0.876 0.875 0.029 -0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF026: 26.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF027: 27.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF028: 28.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF029: 29.ATOM 0.876 0.875 0.029 0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF030: 30.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF031: 31.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF032: 32.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF033: 33.ATOM 1.368 1.368 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF035: 35.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF037: 37.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF039: 39.ATOM 0.059 0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF045: 45.ATOM 0.256 0.255 -0.017 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF047: 47.ATOM 0.255 0.255 -0.015 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF052: 52.ATOM 0.064 0.005 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF055: 55.ATOM 0.064 0.004 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF058: 58.ATOM 0.638 -0.351 0.533 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF059: 59.ATOM 0.635 -0.351 0.530 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF061: 61.ATOM 0.078 0.004 -0.078 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF062: 62.ATOM 0.046 0.005 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF063: 63.ATOM 0.046 0.004 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF064: 64.ATOM 0.078 0.005 -0.078 0.000
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04
:DEN : DENSITY INTEGRAL = -17782.20130606 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243
ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243
:VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0001: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= -0.3432
APW+lo
:E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0001: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0002: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= -0.3432
APW+lo
:E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0002: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0003: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.3432
APW+lo
:E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0003: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0004: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= -0.3432
APW+lo
:E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0004: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0005: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= -0.3432
APW+lo
:E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0005: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0006: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= -0.3432
APW+lo
:E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0006: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0007: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= -0.3432
APW+lo
:E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0007: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0008: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= -0.3432
APW+lo
:E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0008: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0009: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= -0.3432
APW+lo
:E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0009: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0010: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= -0.3432
APW+lo
:E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721
LOCAL ORBITAL
:E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0010: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0011: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= -0.3432
APW+lo
:E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0011: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0012: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= -0.3432
APW+lo
:E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0012: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0013: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= -0.3432
APW+lo
:E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0013: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0014: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= -0.3432
APW+lo
:E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0014: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0015: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0015: E( 0)= -0.3432
APW+lo
:E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0015: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0016: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0016: E( 0)= -0.3432
APW+lo
:E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0016: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0017: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0017: E( 0)= -0.3432
APW+lo
:E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0017: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0018: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0018: E( 0)= -0.3432
APW+lo
:E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0018: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0019: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0019: E( 0)= -0.3432
APW+lo
:E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0019: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0020: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0020: E( 0)= -0.3432
APW+lo
:E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0020: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0021: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0021: E( 0)= -0.3432
APW+lo
:E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0021: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0022: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)= -0.3432
APW+lo
:E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0022: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0023: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)= -0.3432
APW+lo
:E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0023: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0024: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)= -0.3432
APW+lo
:E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0024: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0025: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0025: E( 0)= -0.3432
APW+lo
:E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0025: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0026: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0026: E( 0)= -0.3432
APW+lo
:E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0026: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0027: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0027: E( 0)= -0.3432
APW+lo
:E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0027: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0028: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0028: E( 0)= -0.3432
APW+lo
:E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0028: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0029: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0029: E( 0)= -0.3432
APW+lo
:E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0029: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0030: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0030: E( 0)= -0.3432
APW+lo
:E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0030: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0031: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0031: E( 0)= -0.3432
APW+lo
:E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0031: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0032: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0032: E( 0)= -0.3432
APW+lo
:E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0032: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0033: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0033: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0033: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0034: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0034: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0034: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0035: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0035: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0035: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0036: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0036: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0036: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0037: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0037: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0037: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0038: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0038: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0038: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0039: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0039: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0039: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0040: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0040: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0040: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0041: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0041: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0041: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0042: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0042: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0042: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0043: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0043: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0043: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0044: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0044: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0044: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0045: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0045: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0045: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0046: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0046: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0046: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0047: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0047: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0047: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0048: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0048: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0048: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0049: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0049: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0049: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0050: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0050: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0050: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0051: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0051: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0051: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0052: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0052: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0052: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0053: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0053: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0053: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0054: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0054: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0054: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0055: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0055: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0055: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0056: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0056: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0056: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0057: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0057: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0057: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0058: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0058: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0058: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0059: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0059: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0059: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0060: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0060: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0060: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0061: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0061: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0061: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0062: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0062: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0062: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0063: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0063: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0063: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0064: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0064: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0064: E( 1)= -0.3432
APW+lo
K= 0.25000 0.25000 0.25000 1
:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
:EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065
:EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451
:EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358
:EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289
:EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048
:EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210
:EIG00031: -3.7370174 -3.7364994 -1.6744197 -1.6744077 -1.6743804
:EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224
:EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528
:EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350
:EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564
:EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890
:EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813
:EIG00066: -1.6733778 -1.6733734 -1.6733705 -1.6733565 -1.6733270
:EIG00071: -1.6732971 -1.6732930 -1.6732648 -1.6732313 -1.6732251
:EIG00076: -1.6731808 -1.6731725 -1.6731322 -1.6731195 -1.6731189
:EIG00081: -1.6731115 -1.6731088 -1.6730938 -1.6730933 -1.6730721
:EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069
:EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489
:EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007
:EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430
:EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105
:EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613
:EIG00116: -1.6727441 -1.6727226 -1.6727158 -1.6727097 -1.6727008
:EIG00121: -1.6726901 -1.6726675 -1.6726382 -1.6726243 -1.6725910
:EIG00126: -1.6724060 -1.6723786 -1.6723745 -1.0635813 -1.0565213
:EIG00131: -1.0565050 -1.0564875 -1.0511435 -1.0511228 -1.0511038
:EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172
:EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075
:EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410
:EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934
:EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831
:EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590
:EIG00166: -0.2512544 -0.2512493 -0.2491383 -0.2491343 -0.2491300
:EIG00171: -0.2484496 -0.2484466 -0.2484351 -0.2484344 -0.2484226
:EIG00176: -0.2484187 -0.2405764 -0.2405678 -0.2405590 -0.2405568
:EIG00181: -0.2405471 -0.2405386 -0.2378893 -0.2378808 -0.2378706
:EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974
:EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346
:EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723
:EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050
:EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375
:EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742
:EIG00216: -0.1791618 -0.1791613 -0.1791596 -0.1749264 -0.1749126
:EIG00221: -0.1748991 -0.1717563 -0.1717395 -0.1717209 -0.1693564
:EIG00226: -0.1693413 -0.1693254 -0.1678172 -0.1678141 -0.1678125
:EIG00231: -0.1667507 -0.1667341 -0.1667195 -0.1664268 -0.1654543
:EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683
:EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342
:EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993
:EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267
:EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611
:EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938
:EIG00266: 0.4178971 0.4179004 0.4186238 0.4187150 0.4187954
:EIG00271: 0.4272581 0.4272791 0.4272939 0.4525422 0.4525692
:EIG00276: 0.4526350 0.4526397 0.4527054 0.4527299 0.4770057
:EIG00281: 0.4770459 0.4770864 0.4775268 0.4775920 0.4776375
:EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786
:EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372
:EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633
:EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884
:EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009
:EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963
:EIG00316: 0.5848043 0.5849204 0.5849384 0.5849422 0.5849573
:EIG00321: 0.5850694 0.5938152 0.5938341 0.5938549 0.5957432
:EIG00326: 0.5957590 0.5958448 0.5958516 0.5959422 0.5959577
:EIG00331: 0.6022312 0.6022698 0.6023027 0.6045013 0.6123100
:EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060
:EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180
:EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156
:EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043
:EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879
:EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553
:EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391
:EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943
:EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606
:EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629
:EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247
:EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989
:EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470
:EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146
:EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561
:EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265
:EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991
:EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760
:EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842
:EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342
:EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922
:EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502
:EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869
:EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957
:EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975
:EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395
:EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710
:EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211
:EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977
:EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449
:EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955
:EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996
:EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149
:EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938
:EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979
:EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182
:EIG00516: 1.2182373 1.2182607 1.2185668 1.2186143 1.2186416
:EIG00521: 1.2397443 1.2397743 1.2398077 1.2453838 1.2454408
:EIG00526: 1.2454937 1.2483779 1.2484481 1.2485181 1.2613989
:EIG00531: 1.2615424 1.2615480 1.2615508 1.2615556 1.2616998
:EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268
:EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564
:EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059
:EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175
:EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983
:EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704
:EIG00566: 1.3436186 1.3436271 1.3513928 1.3514055 1.3514101
:EIG00571: 1.3559675 1.3559903 1.3560158 1.3747039 1.3748167
:EIG00576: 1.3749300 1.4031072 1.4031359 1.4031876 1.4032031
:EIG00581: 1.4032354 1.4032417 1.4034498 1.4034704 1.4035088
:EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444
:EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780
:EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383
:EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320
:EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568
:EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190
:EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685
:EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244
:EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188
:EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773
:EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340
:EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374
:EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777
:EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791
:EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307
:EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238
:EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452
:EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975
:EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619
:EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706
:EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364
:EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444
:EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984
:EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924
:EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058
:EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411
:EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473
:EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390
:EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941
:EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693
:EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933
:EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952
:EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781
:EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252
:EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690
:EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681
:EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859
:EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676
:EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798
:EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251
:EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014
:EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109
:EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489
:EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353
:EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081
:EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420
:EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682
:EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413
:EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315
:EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720
:EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172
:EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958
:EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873
:EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413
:EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910
:EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188
:EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233
:EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966
:EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801
:EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536
:EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201
:EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683
:EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560
:EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495
:EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813
:EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119
:EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705
:EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738
:EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399
:EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767
:EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226
:EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140
:EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543
:EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969
:EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164
:EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869
:EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315
:EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755
:EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432
:EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953
:EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632
:EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485
:EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722
:EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913
:EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309
********************************************************
:KPT : NUMBER OF K-POINTS: 4
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00246: 246 -0.154536 -0.154536 2.00000000
:BAN00247: 247 -0.154521 -0.154521 2.00000000
:BAN00248: 248 -0.154505 -0.154505 2.00000000
:BAN00249: 249 -0.153841 -0.153841 2.00000000
:BAN00250: 250 -0.153799 -0.153799 2.00000000
:BAN00251: 251 -0.153757 -0.153757 2.00000000
:BAN00252: 252 -0.151678 -0.151678 2.00000000
:BAN00253: 253 -0.151663 -0.151663 2.00000000
:BAN00254: 254 -0.151647 -0.151647 2.00000000
:BAN00255: 255 -0.143227 -0.143227 2.00000000
:BAN00256: 256 -0.143226 -0.143226 2.00000000
:BAN00257: 257 0.263326 0.263326 0.00000000
:BAN00258: 258 0.335811 0.335811 0.00000000
:BAN00259: 259 0.335888 0.335888 0.00000000
:BAN00260: 260 0.335961 0.335961 0.00000000
:BAN00261: 261 0.381403 0.381403 0.00000000
Energy to separate low and high energystates: -0.31776
:NOE : NUMBER OF ELECTRONS = 512.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323
:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500
:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500
:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083
:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093
:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083
:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249
:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500
:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962
:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809
QXX QXY QYY QZZ UP TO R
:VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500
:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082
:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500
:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500
:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082
:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500
:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095
:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500
:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087
:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500
:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090
:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500
:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087
:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500
:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088
:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500
:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087
:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500
:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088
:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500
:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088
:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088
:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088
:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088
:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087
:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088
:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088
:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088
:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087
:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088
:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088
:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088
:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329
:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500
:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319
:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500
:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500
:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320
:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320
:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500
:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320
:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320
:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320
:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320
:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320
:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320
:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320
:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320
:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320
:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320
:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320
:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295
:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344
:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320
:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500
:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320
:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295
:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344
:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320
:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500
:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320
:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295
:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500
:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344
:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500
:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295
:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500
:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344
:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500
:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320
:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500
:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320
:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500
:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320
:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500
:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320
:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000
:SUM : SUM OF EIGENVALUES = -665.209569628
1.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 0.060 0.003 0.040 0.044
:1S 001: 1S -75.535278687 Ry
2.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044
:1S 002: 1S -75.535056420 Ry
3.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO003: 3.ATOM 0.064 0.003 -0.047 0.044
:1S 003: 1S -75.535278839 Ry
4.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO004: 4.ATOM 0.060 0.003 0.041 -0.044
:1S 004: 1S -75.535056268 Ry
5.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO005: 5.ATOM 0.060 0.003 0.040 -0.044
:1S 005: 1S -75.535278841 Ry
6.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO006: 6.ATOM 0.064 0.003 -0.047 0.044
:1S 006: 1S -75.535056265 Ry
7.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044
:1S 007: 1S -75.535278684 Ry
8.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO008: 8.ATOM 0.060 0.003 0.041 0.044
:1S 008: 1S -75.535056423 Ry
9.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO009: 9.ATOM 1.115 1.115 -0.003 0.000
:1S 009: 1S -75.535750251 Ry
10.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO010: 10.ATOM 1.130 1.130 -0.003 0.000
:1S 010: 1S -75.534480734 Ry
11.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000
:1S 011: 1S -75.535285438 Ry
12.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000
:1S 012: 1S -75.535049497 Ry
13.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000
:1S 013: 1S -75.535285456 Ry
14.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000
:1S 014: 1S -75.535049477 Ry
15.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO015: 15.ATOM 0.003 0.000 -0.003 0.000
:1S 015: 1S -75.535239117 Ry
16.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO016: 16.ATOM 0.003 0.000 -0.003 0.000
:1S 016: 1S -75.535195462 Ry
17.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000
:1S 017: 1S -75.535218071 Ry
18.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO018: 18.ATOM 0.114 0.114 -0.003 0.000
:1S 018: 1S -75.535217024 Ry
19.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000
:1S 019: 1S -75.535218071 Ry
20.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO020: 20.ATOM 0.114 0.114 -0.003 0.000
:1S 020: 1S -75.535217026 Ry
21.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000
:1S 021: 1S -75.535217366 Ry
22.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO022: 22.ATOM 0.022 0.022 -0.003 0.000
:1S 022: 1S -75.535217151 Ry
23.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000
:1S 023: 1S -75.535217365 Ry
24.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO024: 24.ATOM 0.022 0.022 -0.003 0.000
:1S 024: 1S -75.535217151 Ry
25.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002
:1S 025: 1S -75.535218072 Ry
26.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO026: 26.ATOM 0.114 0.114 -0.003 0.000
:1S 026: 1S -75.535217024 Ry
27.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000
:1S 027: 1S -75.535217366 Ry
28.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO028: 28.ATOM 0.022 0.022 -0.003 0.000
:1S 028: 1S -75.535217152 Ry
29.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002
:1S 029: 1S -75.535218072 Ry
30.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO030: 30.ATOM 0.114 0.114 -0.003 0.000
:1S 030: 1S -75.535217024 Ry
31.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000
:1S 031: 1S -75.535217366 Ry
32.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO032: 32.ATOM 0.022 0.022 -0.003 0.000
:1S 032: 1S -75.535217152 Ry
33.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO033: 33.ATOM 2.485 -2.485 0.025 0.000
:1S 033: 1S -201.646071150 Ry
:2S 033: 2S -18.028640949 Ry
:2PP033: 2P* -13.622260376 Ry
:2P 033: 2P -13.497590296 Ry
34.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO034: 34.ATOM 0.455 0.455 0.025 0.000
:1S 034: 1S -201.646075482 Ry
:2S 034: 2S -18.028644592 Ry
:2PP034: 2P* -13.622264092 Ry
:2P 034: 2P -13.497594007 Ry
35.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO035: 35.ATOM 0.187 -0.185 0.025 0.000
:1S 035: 1S -201.646075813 Ry
:2S 035: 2S -18.028644953 Ry
:2PP035: 2P* -13.622264450 Ry
:2P 035: 2P -13.497594365 Ry
36.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO036: 36.ATOM 0.226 0.225 0.025 0.000
:1S 036: 1S -201.646075536 Ry
:2S 036: 2S -18.028644673 Ry
:2PP036: 2P* -13.622264170 Ry
:2P 036: 2P -13.497594085 Ry
37.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO037: 37.ATOM 0.187 -0.186 0.025 0.000
:1S 037: 1S -201.646075813 Ry
:2S 037: 2S -18.028644953 Ry
:2PP037: 2P* -13.622264449 Ry
:2P 037: 2P -13.497594365 Ry
38.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO038: 38.ATOM 0.226 0.225 0.025 0.000
:1S 038: 1S -201.646075535 Ry
:2S 038: 2S -18.028644672 Ry
:2PP038: 2P* -13.622264169 Ry
:2P 038: 2P -13.497594084 Ry
39.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO039: 39.ATOM 0.067 -0.062 0.025 0.000
:1S 039: 1S -201.646075699 Ry
:2S 039: 2S -18.028644866 Ry
:2PP039: 2P* -13.622264360 Ry
:2P 039: 2P -13.497594276 Ry
40.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO040: 40.ATOM 0.067 0.062 0.025 0.000
:1S 040: 1S -201.646075506 Ry
:2S 040: 2S -18.028644671 Ry
:2PP040: 2P* -13.622264165 Ry
:2P 040: 2P -13.497594080 Ry
41.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO041: 41.ATOM 0.278 -0.277 0.026 0.001
:1S 041: 1S -201.646076090 Ry
:2S 041: 2S -18.028645231 Ry
:2PP041: 2P* -13.622264727 Ry
:2P 041: 2P -13.497594643 Ry
42.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO042: 42.ATOM 0.185 0.183 0.025 0.000
:1S 042: 1S -201.646075566 Ry
:2S 042: 2S -18.028644704 Ry
:2PP042: 2P* -13.622264200 Ry
:2P 042: 2P -13.497594116 Ry
43.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO043: 43.ATOM 0.278 -0.277 0.024 0.001
:1S 043: 1S -201.646076090 Ry
:2S 043: 2S -18.028645230 Ry
:2PP043: 2P* -13.622264726 Ry
:2P 043: 2P -13.497594642 Ry
44.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO044: 44.ATOM 0.185 0.183 0.025 0.000
:1S 044: 1S -201.646075566 Ry
:2S 044: 2S -18.028644704 Ry
:2PP044: 2P* -13.622264201 Ry
:2P 044: 2P -13.497594116 Ry
45.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001
:1S 045: 1S -201.646076090 Ry
:2S 045: 2S -18.028645231 Ry
:2PP045: 2P* -13.622264727 Ry
:2P 045: 2P -13.497594643 Ry
46.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO046: 46.ATOM 0.185 0.183 0.025 0.000
:1S 046: 1S -201.646075566 Ry
:2S 046: 2S -18.028644704 Ry
:2PP046: 2P* -13.622264200 Ry
:2P 046: 2P -13.497594116 Ry
47.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001
:1S 047: 1S -201.646076090 Ry
:2S 047: 2S -18.028645230 Ry
:2PP047: 2P* -13.622264726 Ry
:2P 047: 2P -13.497594642 Ry
48.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO048: 48.ATOM 0.185 0.183 0.025 0.000
:1S 048: 1S -201.646075566 Ry
:2S 048: 2S -18.028644704 Ry
:2PP048: 2P* -13.622264201 Ry
:2P 048: 2P -13.497594116 Ry
49.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO049: 49.ATOM 0.728 0.396 0.025 0.611
:1S 049: 1S -201.646270111 Ry
:2S 049: 2S -18.028840410 Ry
:2PP049: 2P* -13.622459787 Ry
:2P 049: 2P -13.497789709 Ry
50.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO050: 50.ATOM 0.731 0.396 0.025 -0.614
:1S 050: 1S -201.645881279 Ry
:2S 050: 2S -18.028449187 Ry
:2PP050: 2P* -13.622068812 Ry
:2P 050: 2P -13.497398720 Ry
51.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO051: 51.ATOM 0.072 -0.005 0.025 0.067
:1S 051: 1S -201.646113611 Ry
:2S 051: 2S -18.028683234 Ry
:2PP051: 2P* -13.622302680 Ry
:2P 051: 2P -13.497632598 Ry
52.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066
:1S 052: 1S -201.646038014 Ry
:2S 052: 2S -18.028606645 Ry
:2PP052: 2P* -13.622226195 Ry
:2P 052: 2P -13.497556108 Ry
53.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO053: 53.ATOM 0.728 0.396 0.025 -0.611
:1S 053: 1S -201.646270111 Ry
:2S 053: 2S -18.028840410 Ry
:2PP053: 2P* -13.622459787 Ry
:2P 053: 2P -13.497789709 Ry
54.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO054: 54.ATOM 0.731 0.396 0.025 0.614
:1S 054: 1S -201.645881279 Ry
:2S 054: 2S -18.028449187 Ry
:2PP054: 2P* -13.622068812 Ry
:2P 054: 2P -13.497398720 Ry
55.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067
:1S 055: 1S -201.646113611 Ry
:2S 055: 2S -18.028683234 Ry
:2PP055: 2P* -13.622302680 Ry
:2P 055: 2P -13.497632598 Ry
56.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO056: 56.ATOM 0.071 -0.006 0.025 0.066
:1S 056: 1S -201.646038014 Ry
:2S 056: 2S -18.028606646 Ry
:2PP056: 2P* -13.622226195 Ry
:2P 056: 2P -13.497556108 Ry
57.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO057: 57.ATOM 0.748 0.395 0.635 0.000
:1S 057: 1S -201.646270007 Ry
:2S 057: 2S -18.028840314 Ry
:2PP057: 2P* -13.622459689 Ry
:2P 057: 2P -13.497789612 Ry
58.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO058: 58.ATOM 0.709 0.396 -0.588 0.000
:1S 058: 1S -201.645881379 Ry
:2S 058: 2S -18.028449280 Ry
:2PP058: 2P* -13.622068906 Ry
:2P 058: 2P -13.497398814 Ry
59.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO059: 59.ATOM 0.706 0.395 -0.585 0.000
:1S 059: 1S -201.646270039 Ry
:2S 059: 2S -18.028840343 Ry
:2PP059: 2P* -13.622459719 Ry
:2P 059: 2P -13.497789641 Ry
60.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO060: 60.ATOM 0.751 0.396 0.638 0.000
:1S 060: 1S -201.645881363 Ry
:2S 060: 2S -18.028449266 Ry
:2PP060: 2P* -13.622068892 Ry
:2P 060: 2P -13.497398800 Ry
61.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO061: 61.ATOM 0.092 -0.005 0.092 0.000
:1S 061: 1S -201.646113617 Ry
:2S 061: 2S -18.028683240 Ry
:2PP061: 2P* -13.622302686 Ry
:2P 061: 2P -13.497632604 Ry
62.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000
:1S 062: 1S -201.646038009 Ry
:2S 062: 2S -18.028606640 Ry
:2PP062: 2P* -13.622226190 Ry
:2P 062: 2P -13.497556102 Ry
63.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000
:1S 063: 1S -201.646113617 Ry
:2S 063: 2S -18.028683239 Ry
:2PP063: 2P* -13.622302685 Ry
:2P 063: 2P -13.497632604 Ry
64.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO064: 64.ATOM 0.092 -0.006 0.091 0.000
:1S 064: 1S -201.646038007 Ry
:2S 064: 2S -18.028606638 Ry
:2PP064: 2P* -13.622226188 Ry
:2P 064: 2P -13.497556100 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 50.044774 0.000000 823.018015 873.062789
:RTO002: 2 50.047333 0.000000 823.017865 873.065198
:RTO003: 3 50.044774 0.000000 823.018015 873.062788
:RTO004: 4 50.047333 0.000000 823.017865 873.065198
:RTO005: 5 50.044774 0.000000 823.018015 873.062789
:RTO006: 6 50.047333 0.000000 823.017865 873.065198
:RTO007: 7 50.044774 0.000000 823.018015 873.062789
:RTO008: 8 50.047333 0.000000 823.017865 873.065198
:RTO009: 9 50.048155 0.000000 823.017851 873.066005
:RTO010: 10 50.047664 0.000000 823.017811 873.065475
:RTO011: 11 50.044814 0.000000 823.018013 873.062827
:RTO012: 12 50.047291 0.000000 823.017867 873.065158
:RTO013: 13 50.044814 0.000000 823.018013 873.062827
:RTO014: 14 50.047291 0.000000 823.017867 873.065158
:RTO015: 15 50.044395 0.000000 823.018037 873.062432
:RTO016: 16 50.043998 0.000000 823.018060 873.062058
:RTO017: 17 50.044202 0.000000 823.018048 873.062250
:RTO018: 18 50.044194 0.000000 823.018048 873.062242
:RTO019: 19 50.044202 0.000000 823.018048 873.062250
:RTO020: 20 50.044194 0.000000 823.018049 873.062243
:RTO021: 21 50.044197 0.000000 823.018048 873.062246
:RTO022: 22 50.044195 0.000000 823.018049 873.062244
:RTO023: 23 50.044197 0.000000 823.018048 873.062246
:RTO024: 24 50.044195 0.000000 823.018049 873.062244
:RTO025: 25 50.044202 0.000000 823.018048 873.062250
:RTO026: 26 50.044194 0.000000 823.018049 873.062243
:RTO027: 27 50.044197 0.000000 823.018048 873.062246
:RTO028: 28 50.044195 0.000000 823.018049 873.062244
:RTO029: 29 50.044202 0.000000 823.018048 873.062250
:RTO030: 30 50.044194 0.000000 823.018049 873.062243
:RTO031: 31 50.044197 0.000000 823.018048 873.062245
:RTO032: 32 50.044195 0.000000 823.018049 873.062244
:RTO033: 33 25.473588 0.000000 3536.577561 3562.051149
:RTO034: 34 25.473587 0.000000 3536.577569 3562.051156
:RTO035: 35 25.473586 0.000000 3536.577569 3562.051155
:RTO036: 36 25.473586 0.000000 3536.577569 3562.051155
:RTO037: 37 25.473586 0.000000 3536.577569 3562.051155
:RTO038: 38 25.473586 0.000000 3536.577569 3562.051155
:RTO039: 39 25.473585 0.000000 3536.577569 3562.051154
:RTO040: 40 25.473585 0.000000 3536.577569 3562.051154
:RTO041: 41 25.473586 0.000000 3536.577569 3562.051155
:RTO042: 42 25.473586 0.000000 3536.577569 3562.051155
:RTO043: 43 25.473586 0.000000 3536.577569 3562.051155
:RTO044: 44 25.473586 0.000000 3536.577569 3562.051155
:RTO045: 45 25.473586 0.000000 3536.577569 3562.051155
:RTO046: 46 25.473586 0.000000 3536.577569 3562.051155
:RTO047: 47 25.473586 0.000000 3536.577569 3562.051155
:RTO048: 48 25.473586 0.000000 3536.577569 3562.051155
:RTO049: 49 25.473559 0.000000 3536.577556 3562.051115
:RTO050: 50 25.473617 0.000000 3536.577583 3562.051200
:RTO051: 51 25.473582 0.000000 3536.577563 3562.051145
:RTO052: 52 25.473591 0.000000 3536.577575 3562.051165
:RTO053: 53 25.473559 0.000000 3536.577556 3562.051115
:RTO054: 54 25.473617 0.000000 3536.577583 3562.051200
:RTO055: 55 25.473582 0.000000 3536.577563 3562.051145
:RTO056: 56 25.473591 0.000000 3536.577575 3562.051165
:RTO057: 57 25.473558 0.000000 3536.577556 3562.051114
:RTO058: 58 25.473618 0.000000 3536.577582 3562.051200
:RTO059: 59 25.473559 0.000000 3536.577556 3562.051115
:RTO060: 60 25.473617 0.000000 3536.577583 3562.051200
:RTO061: 61 25.473582 0.000000 3536.577563 3562.051145
:RTO062: 62 25.473591 0.000000 3536.577575 3562.051165
:RTO063: 63 25.473582 0.000000 3536.577563 3562.051145
:RTO064: 64 25.473591 0.000000 3536.577575 3562.051165
Note: symmetry trapping
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389
:NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636
:OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000
:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000
:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000
:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000
:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000
:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000
:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000
:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000
:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000
:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000
:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000
:DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000
:DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000
:DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000
:DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000
:DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000
:DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000
:DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000
:DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000
:DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000
:DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000
:DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000
:DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000
:DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000
:DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000
:DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000
:DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000
:DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000
:DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000
:DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000
:DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000
:DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000
:DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000
:DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000
:DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000
:DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000
:DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000
:DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000
:DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000
:DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000
:DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000
:DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000
:DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000
:DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000
:DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000
:DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000
:DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000
:DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000
:DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000
:DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000
:DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000
:DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000
:DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000
:DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000
:DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000
:DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000
:DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000
:DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000
:DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000
:DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000
:DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000
:DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000
:BIG check (qbig,qrms,qtot) 0.923D-10 0.794D-10 0.102D-09
******************************************************
* MULTISECANT MIXING VER4 OPTIONS *
* Unpredicted Step Limit 0.100000 *
* Plane Wave Dynamic Rescaling *
* Dynamic Regularization active *
* Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 *
* SQRT Multiplicity/Degeneracy *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 8.033E-09 %
:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.060E-10 %
:INFO : Dynamic rescale 1.002E+01 1.000E-01
:INFO : Number of Memory Steps 2 Skipping 0
:INFO : Singular value 3.717E+00 Weight 9.995E-01 Projections -5.033E-10 7.117E-10
:INFO : Singular value 3.816E-05 Weight 2.071E-07 Projections -5.032E-10 -7.304E-15
:INFO : Bounds 0.726D-01 0.200D+00 0.100D+00 0.726D-01
:DIRM : MEMORY 2/8 RESCALE 10.02 RED 0.415 PRED 0.445 NEXT 1.000 COND 1.86E+00
:DIRP : |BROYD|= 7.989E-10 |PRATT|= 2.071E-10 ANGLE= 25.2 DEGREES
:DIRB : |BROYD|= 1.017E-09 |PRATT|= 2.981E-10 ANGLE= 50.3 DEGREES
:MIX : MSR1 REGULARIZATION: 8.38E-02 GREED: 0.073
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636
:CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
:FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces
:FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces
:FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces
:FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces
:FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces
:FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces
:FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces
:FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces
:FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces
:FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces
:FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces
:FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces
:FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces
:FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces
:FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces
:FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces
:FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces
:FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces
:FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces
:FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces
:FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces
:FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces
:FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces
:FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces
:FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces
:FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces
:FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces
:FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces
:FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces
:FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces
:FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces
:FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces
:FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces
:FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces
:FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces
:FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces
:FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces
:FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces
:FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces
:FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces
:FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces
:FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces
:FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces
:FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces
:FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces
:FCA002: 2.ATOM -0.010 0.139 0.113 partial forces
:FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces
:FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces
:FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces
:FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces
:FCA007: 7.ATOM -0.011 0.138 0.113 partial forces
:FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces
:FCA009: 9.ATOM -1.677 0.027 0.000 partial forces
:FCA010: 10.ATOM -1.677 0.025 0.000 partial forces
:FCA011: 11.ATOM 0.013 0.026 0.000 partial forces
:FCA012: 12.ATOM 0.014 0.026 0.000 partial forces
:FCA013: 13.ATOM 0.013 0.026 0.000 partial forces
:FCA014: 14.ATOM 0.014 0.026 0.000 partial forces
:FCA015: 15.ATOM -0.002 0.026 0.000 partial forces
:FCA016: 16.ATOM -0.001 0.026 0.000 partial forces
:FCA017: 17.ATOM 0.610 0.022 0.000 partial forces
:FCA018: 18.ATOM -0.282 0.026 0.000 partial forces
:FCA019: 19.ATOM 0.608 0.029 0.000 partial forces
:FCA020: 20.ATOM -0.282 0.025 0.000 partial forces
:FCA021: 21.ATOM 0.053 0.026 0.000 partial forces
:FCA022: 22.ATOM -0.057 0.026 0.000 partial forces
:FCA023: 23.ATOM 0.053 0.025 0.000 partial forces
:FCA024: 24.ATOM -0.057 0.025 0.000 partial forces
:FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces
:FCA026: 26.ATOM -0.282 0.026 0.000 partial forces
:FCA027: 27.ATOM 0.053 0.026 0.000 partial forces
:FCA028: 28.ATOM -0.057 0.026 0.000 partial forces
:FCA029: 29.ATOM 0.608 0.026 0.003 partial forces
:FCA030: 30.ATOM -0.282 0.026 0.000 partial forces
:FCA031: 31.ATOM 0.053 0.026 0.000 partial forces
:FCA032: 32.ATOM -0.057 0.026 0.000 partial forces
:FCA033: 33.ATOM -1.117 0.009 0.000 partial forces
:FCA034: 34.ATOM 0.038 0.009 0.000 partial forces
:FCA035: 35.ATOM -0.014 0.009 0.000 partial forces
:FCA036: 36.ATOM 0.018 0.009 0.000 partial forces
:FCA037: 37.ATOM -0.015 0.009 0.000 partial forces
:FCA038: 38.ATOM 0.018 0.009 0.000 partial forces
:FCA039: 39.ATOM -0.005 0.009 0.000 partial forces
:FCA040: 40.ATOM 0.005 0.009 0.000 partial forces
:FCA041: 41.ATOM -0.022 0.009 0.000 partial forces
:FCA042: 42.ATOM 0.013 0.009 0.000 partial forces
:FCA043: 43.ATOM -0.022 0.009 0.000 partial forces
:FCA044: 44.ATOM 0.013 0.009 0.000 partial forces
:FCA045: 45.ATOM -0.022 0.009 0.000 partial forces
:FCA046: 46.ATOM 0.013 0.009 0.000 partial forces
:FCA047: 47.ATOM -0.022 0.009 0.000 partial forces
:FCA048: 48.ATOM 0.013 0.009 0.000 partial forces
:FCA049: 49.ATOM 0.045 0.009 0.065 partial forces
:FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces
:FCA051: 51.ATOM -0.001 0.009 0.005 partial forces
:FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces
:FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces
:FCA054: 54.ATOM 0.045 0.009 0.065 partial forces
:FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces
:FCA056: 56.ATOM -0.001 0.009 0.004 partial forces
:FCA057: 57.ATOM 0.045 0.074 0.000 partial forces
:FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces
:FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces
:FCA060: 60.ATOM 0.045 0.074 0.000 partial forces
:FCA061: 61.ATOM -0.001 0.014 0.000 partial forces
:FCA062: 62.ATOM -0.001 0.004 0.000 partial forces
:FCA063: 63.ATOM -0.001 0.004 0.000 partial forces
:FCA064: 64.ATOM -0.001 0.013 0.000 partial forces
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces
:FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces
:FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces
:FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces
:FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces
:FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces
:FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces
:FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces
:FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces
:FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces
:FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces
:FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces
:FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces
:FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces
:FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces
:FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces
:FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces
:FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces
:FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces
:FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces
:FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces
:FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces
:FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces
:FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces
:FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces
:FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces
:FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces
:FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces
:FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces
:FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces
:FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces
:FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces
:FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces
:FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces
:FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces
:FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces
:FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces
:FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces
:FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces
:FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces
:FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces
:FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces
:FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces
:FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces
:FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces
---------
:ITE034: 34. ITERATION
---------
:NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Title
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 9947.00586
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 180 180 180 Factor: 2.00
ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00
:EFG001: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 0.00003 0.00000 0.00048 0.00000
0.00004 0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403
-0.0439 0.1061 1.0000
-0.0336 1.0000 -0.1076
:ANG001: ANGLE WITH OLD X-AXIS = 3.2
:ETA001: ASYMM. ETA = 0.39440
ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00
:EFG002: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 0.00004 0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000
0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494
0.0429 -0.1096 1.0000
0.0616 1.0000 0.1068
:ANG002: ANGLE WITH OLD X-AXIS = 4.3
:ETA002: ASYMM. ETA = 0.52912
ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00
:EFG003: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000
0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382
0.0438 1.0000 -0.1060
-0.0336 0.1075 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 3.2
:ETA003: ASYMM. ETA = 0.39424
ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00
:EFG004: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= 0.00004 0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000
0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569
-0.0428 1.0000 0.1095
0.0616 -0.1066 1.0000
:ANG004: ANGLE WITH OLD X-AXIS = 4.3
:ETA004: ASYMM. ETA = 0.52930
ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00
:EFG005: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
-0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000
0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000
-0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403
-0.0439 -0.1061 1.0000
0.0336 1.0000 0.1076
:ANG005: ANGLE WITH OLD X-AXIS = 3.2
:ETA005: ASYMM. ETA = 0.39440
ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00
:EFG006: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= 0.00004 0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000
0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000
-0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039
MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494
0.0429 0.1096 1.0000
-0.0616 1.0000 -0.1068
:ANG006: ANGLE WITH OLD X-AXIS = 4.3
:ETA006: ASYMM. ETA = 0.52912
ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00
:EFG007: EFG = -0.00069 *10**21 V / m**2
V20 TOT/SRF= 0.00041 0.00003
V22 TOT/SRF= -0.00045 -0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= 0.00003 0.00001
-0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000
-0.00004 0.00021 0.00003 0.00000 0.00021 0.00000
-0.00004 0.00003 0.00048 0.00000 0.00000 0.00048
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382
0.0438 1.0000 0.1060
0.0336 -0.1075 1.0000
:ANG007: ANGLE WITH OLD X-AXIS = 3.2
:ETA007: ASYMM. ETA = 0.39424
ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00
:EFG008: EFG = 0.00052 *10**21 V / m**2
V20 TOT/SRF= -0.00011 -0.00003
V22 TOT/SRF= 0.00045 0.00005
V22M TOT/SRF= -0.00004 -0.00001
V21 TOT/SRF= -0.00004 -0.00001
V21M TOT/SRF= -0.00003 -0.00001
0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000
-0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000
-0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012
MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569
-0.0428 1.0000 -0.1095
-0.0616 0.1066 1.0000
:ANG008: ANGLE WITH OLD X-AXIS = 4.3
:ETA008: ASYMM. ETA = 0.52929
ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00
:EFG009: EFG = 0.01540 *10**21 V / m**2
V20 TOT/SRF= -0.00655 -0.00002
V22 TOT/SRF= 0.01161 0.00004
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.01540 0.00001 0.00000 0.01540 0.00000 0.00000
0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000
0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000
0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG009: ANGLE WITH OLD X-AXIS = 0.0
:ETA009: ASYMM. ETA = 0.01740
ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00
:EFG010: EFG = -0.01587 *10**21 V / m**2
V20 TOT/SRF= 0.00698 0.00000
V22 TOT/SRF= -0.01183 -0.00002
V22M TOT/SRF= 0.00001 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000
0.00001 0.00780 0.00000 0.00000 0.00780 0.00000
0.00000 0.00000 0.00806 0.00000 0.00000 0.00806
MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000
-0.0004 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG010: ANGLE WITH OLD X-AXIS = 0.0
:ETA010: ASYMM. ETA = 0.01669
ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00
:EFG011: EFG = 0.00105 *10**21 V / m**2
V20 TOT/SRF= -0.00019 -0.00004
V22 TOT/SRF= -0.00094 -0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00105 0.00000 0.00000 0.00105 0.00000
0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022
MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000
-0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG011: ANGLE WITH OLD X-AXIS = 0.0
:ETA011: ASYMM. ETA = 0.58084
ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00
:EFG012: EFG = -0.00123 *10**21 V / m**2
V20 TOT/SRF= 0.00050 0.00003
V22 TOT/SRF= 0.00094 0.00010
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000
0.00000 0.00000 0.00058 0.00000 0.00000 0.00058
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG012: ANGLE WITH OLD X-AXIS = 0.0
:ETA012: ASYMM. ETA = 0.05998
ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00
:EFG013: EFG = 0.00131 *10**21 V / m**2
V20 TOT/SRF= 0.00114 0.00010
V22 TOT/SRF= -0.00017 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000
0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001
-0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG013: ANGLE WITH OLD X-AXIS = 0.0
:ETA013: ASYMM. ETA = 0.25956
ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00
:EFG014: EFG = -0.00096 *10**21 V / m**2
V20 TOT/SRF= -0.00083 -0.00011
V22 TOT/SRF= 0.00017 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00065 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 0.00031 0.00000 0.00000 0.00031 0.00000
0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG014: ANGLE WITH OLD X-AXIS = 0.0
:ETA014: ASYMM. ETA = 0.35451
ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00
:EFG015: EFG = -0.00033 *10**21 V / m**2
V20 TOT/SRF= 0.00026 0.00001
V22 TOT/SRF= -0.00018 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 0.00003 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 0.00030 0.00000 0.00000 0.00003
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001
-0.0001 0.0000 1.0000
0.0000 1.0000 0.0000
:ANG015: ANGLE WITH OLD X-AXIS = 0.0
:ETA015: ASYMM. ETA = 0.81692
ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00
:EFG016: EFG = -0.00021 *10**21 V / m**2
V20 TOT/SRF= 0.00005 -0.00002
V22 TOT/SRF= 0.00018 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00015 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000
0.00000 0.00000 0.00006 0.00000 0.00000 0.00006
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000
0.0001 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG016: ANGLE WITH OLD X-AXIS = 0.0
:ETA016: ASYMM. ETA = 0.42235
ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00
:EFG017: EFG = -0.00339 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= -0.00331 -0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000
-0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00017
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000
0.9913 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG017: ANGLE WITH OLD X-AXIS = 44.7
:ETA017: ASYMM. ETA = 0.90244
ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00
:EFG018: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00008 -0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000
-0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000
1.0000 -0.9983 0.0000
0.0000 0.0000 1.0000
:ANG018: ANGLE WITH OLD X-AXIS = 45.0
:ETA018: ASYMM. ETA = 0.92260
ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00
:EFG019: EFG = -0.00341 *10**21 V / m**2
V20 TOT/SRF= 0.00014 0.00000
V22 TOT/SRF= -0.00003 0.00000
V22M TOT/SRF= 0.00332 0.00024
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000
0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000
0.00000 0.00000 0.00016 0.00000 0.00000 0.00016
MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000
-0.9914 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG019: ANGLE WITH OLD X-AXIS = 44.8
:ETA019: ASYMM. ETA = 0.90315
ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00
:EFG020: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00008 0.00001
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000
0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9979 1.0000 0.0000
1.0000 0.9979 0.0000
0.0000 0.0000 1.0000
:ANG020: ANGLE WITH OLD X-AXIS = 134.9
:ETA020: ASYMM. ETA = 0.92920
ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00
:EFG021: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000
0.9599 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG021: ANGLE WITH OLD X-AXIS = 43.8
:ETA021: ASYMM. ETA = 0.19884
ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00
:EFG022: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000
1.0000 0.9802 0.0000
0.0000 0.0000 1.0000
:ANG022: ANGLE WITH OLD X-AXIS = 134.4
:ETA022: ASYMM. ETA = 0.18130
ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00
:EFG023: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00016 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000
0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 1.0000 0.9597 0.0000
-0.9597 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG023: ANGLE WITH OLD X-AXIS = 43.8
:ETA023: ASYMM. ETA = 0.19854
ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00
:EFG024: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000
-0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000
0.00000 0.00000 0.00018 0.00000 0.00000 0.00018
MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000
1.0000 -0.9803 0.0000
0.0000 0.0000 1.0000
:ANG024: ANGLE WITH OLD X-AXIS = 45.6
:ETA024: ASYMM. ETA = 0.17996
ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00
:EFG025: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00332 -0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
-0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000
0.0003 0.0003 1.0000
0.9522 1.0000 -0.0003
:ANG025: ANGLE WITH OLD X-AXIS = 43.6
:ETA025: ASYMM. ETA = 0.93989
ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00
:EFG026: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00008 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
-0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108
-0.0118 -0.0003 1.0000
0.2854 1.0000 0.0034
:ANG026: ANGLE WITH OLD X-AXIS = 15.9
:ETA026: ASYMM. ETA = 0.12216
ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00
:EFG027: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053
0.0053 0.0000 1.0000
0.0663 1.0000 -0.0004
:ANG027: ANGLE WITH OLD X-AXIS = 3.8
:ETA027: ASYMM. ETA = 0.02782
ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00
:EFG028: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8173
0.0000 0.8202 1.0000
1.0000 -0.0599 0.0490
:ANG028: ANGLE WITH OLD X-AXIS = 87.3
:ETA028: ASYMM. ETA = 0.00068
ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00
:EFG029: EFG = 0.00337 *10**21 V / m**2
V20 TOT/SRF= 0.00018 0.00000
V22 TOT/SRF= -0.00001 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00332 0.00024
V21M TOT/SRF= 0.00000 0.00000
-0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000
0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000
0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010
MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000
0.0003 -0.0003 1.0000
-0.9522 1.0000 0.0003
:ANG029: ANGLE WITH OLD X-AXIS = 43.6
:ETA029: ASYMM. ETA = 0.93989
ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00
:EFG030: EFG = 0.00020 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00008 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000
0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106
-0.0116 0.0003 1.0000
-0.2854 1.0000 -0.0033
:ANG030: ANGLE WITH OLD X-AXIS = 15.9
:ETA030: ASYMM. ETA = 0.12216
ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00
:EFG031: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000
0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063
0.0064 0.0000 1.0000
-0.0663 1.0000 0.0004
:ANG031: ANGLE WITH OLD X-AXIS = 3.8
:ETA031: ASYMM. ETA = 0.02782
ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00
:EFG032: EFG = 0.00018 *10**21 V / m**2
V20 TOT/SRF= 0.00015 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00002 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000
0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000
-0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009
MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8304
0.0000 0.8334 1.0000
1.0000 0.0599 -0.0498
:ANG032: ANGLE WITH OLD X-AXIS = 92.6
:ETA032: ASYMM. ETA = 0.00073
ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00
:EFG033: EFG = 0.00087 *10**21 V / m**2
V20 TOT/SRF= 0.00075 -0.00002
V22 TOT/SRF= -0.00032 0.00003
V22M TOT/SRF= -0.00005 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000
-0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000 0.00087
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001
0.0779 1.0000 0.0001
0.0001 -0.0001 1.0000
:ANG033: ANGLE WITH OLD X-AXIS = 4.5
:ETA033: ASYMM. ETA = 0.75848
ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00
:EFG034: EFG = 0.00062 *10**21 V / m**2
V20 TOT/SRF= 0.00054 0.00000
V22 TOT/SRF= 0.00005 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000
0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000
0.00000 0.00000 0.00062 0.00000 0.00000 0.00062
MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000
-0.0099 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG034: ANGLE WITH OLD X-AXIS = 0.6
:ETA034: ASYMM. ETA = 0.16222
ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00
:EFG035: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000
-0.0056 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG035: ANGLE WITH OLD X-AXIS = 0.3
:ETA035: ASYMM. ETA = 0.07092
ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00
:EFG036: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000
-0.0122 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG036: ANGLE WITH OLD X-AXIS = 0.7
:ETA036: ASYMM. ETA = 0.09755
ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00
:EFG037: EFG = 0.00064 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00064 0.00000 0.00000 0.00064
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000
0.0087 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG037: ANGLE WITH OLD X-AXIS = 0.5
:ETA037: ASYMM. ETA = 0.08085
ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00
:EFG038: EFG = 0.00063 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000
0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000
0.00000 0.00000 0.00063 0.00000 0.00000 0.00063
MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000
-0.0092 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG038: ANGLE WITH OLD X-AXIS = 0.5
:ETA038: ASYMM. ETA = 0.09210
ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00
:EFG039: EFG = 0.00066 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000
0.00000 0.00000 0.00066 0.00000 0.00000 0.00066
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000
0.0039 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG039: ANGLE WITH OLD X-AXIS = 0.2
:ETA039: ASYMM. ETA = 0.01032
ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00
:EFG040: EFG = 0.00065 *10**21 V / m**2
V20 TOT/SRF= 0.00057 0.00000
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000
0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000
0.00000 0.00000 0.00065 0.00000 0.00000 0.00065
MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000
-0.0324 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG040: ANGLE WITH OLD X-AXIS = 1.9
:ETA040: ASYMM. ETA = 0.00401
ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00
:EFG041: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000
-0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
0.5901 -0.8581 -0.9723
:ANG041: ANGLE WITH OLD X-AXIS = 45.4
:ETA041: ASYMM. ETA = 0.93729
ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00
:EFG042: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920
-0.8354 0.4110 1.0000
-0.4330 1.0000 -0.7930
:ANG042: ANGLE WITH OLD X-AXIS = 42.6
:ETA042: ASYMM. ETA = 0.87817
ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00
:EFG043: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= -0.00275 -0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000
-0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
0.5899 -0.8579 0.9729
:ANG043: ANGLE WITH OLD X-AXIS = 45.4
:ETA043: ASYMM. ETA = 0.93713
ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00
:EFG044: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= 0.00088 0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921
0.8357 -0.4116 1.0000
-0.4328 1.0000 0.7938
:ANG044: ANGLE WITH OLD X-AXIS = 42.6
:ETA044: ASYMM. ETA = 0.87748
ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00
:EFG045: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= -0.00275 -0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= -0.00002 0.00000
-0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000
-0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000
0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757
0.7494 -0.6587 1.0000
-0.5901 0.8581 0.9723
:ANG045: ANGLE WITH OLD X-AXIS = 45.4
:ETA045: ASYMM. ETA = 0.93729
ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00
:EFG046: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= 0.00088 0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000
0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7763 0.4920
-0.8354 -0.4110 1.0000
0.4330 1.0000 0.7930
:ANG046: ANGLE WITH OLD X-AXIS = 42.6
:ETA046: ASYMM. ETA = 0.87817
ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00
:EFG047: EFG = -0.00399 *10**21 V / m**2
V20 TOT/SRF= 0.00056 0.00000
V22 TOT/SRF= 0.00002 0.00000
V22M TOT/SRF= 0.00275 0.00004
V21 TOT/SRF= 0.00275 0.00004
V21M TOT/SRF= 0.00002 0.00000
-0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000
0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000
0.00275 0.00002 0.00064 0.00000 0.00000 0.00013
MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757
-0.7496 0.6589 1.0000
-0.5899 0.8579 -0.9730
:ANG047: ANGLE WITH OLD X-AXIS = 45.4
:ETA047: ASYMM. ETA = 0.93713
ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00
:EFG048: EFG = -0.00140 *10**21 V / m**2
V20 TOT/SRF= 0.00055 0.00000
V22 TOT/SRF= 0.00003 0.00000
V22M TOT/SRF= -0.00088 -0.00001
V21 TOT/SRF= -0.00088 -0.00001
V21M TOT/SRF= 0.00000 0.00000
-0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000
-0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000
-0.00088 0.00000 0.00063 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921
0.8357 0.4116 1.0000
0.4328 1.0000 -0.7938
:ANG048: ANGLE WITH OLD X-AXIS = 42.6
:ETA048: ASYMM. ETA = 0.87748
ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00
:EFG049: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00826 0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 -0.6060 -0.0006
:ANG049: ANGLE WITH OLD X-AXIS = 58.8
:ETA049: ASYMM. ETA = 0.04360
ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00
:EFG050: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00829 0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 0.6795 -0.0004
:ANG050: ANGLE WITH OLD X-AXIS = 124.2
:ETA050: ASYMM. ETA = 0.08954
ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00
:EFG051: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
-0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000
0.0000 0.0000 1.0000
0.0128 1.0000 0.0000
:ANG051: ANGLE WITH OLD X-AXIS = 0.7
:ETA051: ASYMM. ETA = 0.62545
ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00
:EFG052: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
-0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000
0.0000 0.0000 1.0000
-0.0430 1.0000 0.0000
:ANG052: ANGLE WITH OLD X-AXIS = 2.5
:ETA052: ASYMM. ETA = 0.98629
ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00
:EFG053: EFG = 0.01225 *10**21 V / m**2
V20 TOT/SRF= 0.00627 0.00007
V22 TOT/SRF= 0.00224 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00826 -0.00009
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000
0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000
-0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586
MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010
0.0000 -0.0014 1.0000
1.0000 0.6060 0.0006
:ANG053: ANGLE WITH OLD X-AXIS = 121.2
:ETA053: ASYMM. ETA = 0.04360
ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00
:EFG054: EFG = -0.01155 *10**21 V / m**2
V20 TOT/SRF= -0.00512 -0.00007
V22 TOT/SRF= -0.00230 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= -0.00829 -0.00009
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000
0.00000 0.00526 0.00000 0.00000 0.00629 0.00000
-0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526
MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005
0.0000 0.0008 1.0000
1.0000 -0.6795 0.0004
:ANG054: ANGLE WITH OLD X-AXIS = 55.8
:ETA054: ASYMM. ETA = 0.08954
ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00
:EFG055: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00113 0.00001
V22 TOT/SRF= -0.00095 -0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000
0.00000 0.00030 0.00000 0.00000 0.00130 0.00000
0.00004 0.00000 0.00130 0.00000 0.00000 0.00030
MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000
0.0000 0.0000 1.0000
-0.0128 1.0000 0.0000
:ANG055: ANGLE WITH OLD X-AXIS = 0.7
:ETA055: ASYMM. ETA = 0.62545
ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00
:EFG056: EFG = -0.00089 *10**21 V / m**2
V20 TOT/SRF= 0.00001 -0.00001
V22 TOT/SRF= 0.00089 0.00002
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00004 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00000 0.00004 0.00088 0.00000 0.00000
0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000
0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000
0.0000 0.0000 1.0000
0.0430 1.0000 0.0000
:ANG056: ANGLE WITH OLD X-AXIS = 2.5
:ETA056: ASYMM. ETA = 0.98629
ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00
:EFG057: EFG = 0.01152 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00382 -0.00005
V22M TOT/SRF= 0.00825 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 0.00825 0.00000 0.01152 0.00000 0.00000
0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000
1.0000 -0.6388 0.0000
0.0000 0.0000 1.0000
:ANG057: ANGLE WITH OLD X-AXIS = 57.4
:ETA057: ASYMM. ETA = 0.15523
ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00
:EFG058: EFG = -0.01221 *10**21 V / m**2
V20 TOT/SRF= 0.00539 0.00005
V22 TOT/SRF= 0.00377 0.00005
V22M TOT/SRF= 0.00828 0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000
0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000
1.0000 0.6433 0.0000
0.0000 0.0000 1.0000
:ANG058: ANGLE WITH OLD X-AXIS = 122.8
:ETA058: ASYMM. ETA = 0.02008
ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00
:EFG059: EFG = 0.01154 *10**21 V / m**2
V20 TOT/SRF= -0.00422 -0.00005
V22 TOT/SRF= -0.00383 -0.00005
V22M TOT/SRF= -0.00826 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000
-0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000
0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487
MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000
1.0000 0.6386 0.0000
0.0000 0.0000 1.0000
:ANG059: ANGLE WITH OLD X-AXIS = 122.6
:ETA059: ASYMM. ETA = 0.15557
ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00
:EFG060: EFG = -0.01223 *10**21 V / m**2
V20 TOT/SRF= 0.00540 0.00005
V22 TOT/SRF= 0.00378 0.00005
V22M TOT/SRF= -0.00829 -0.00009
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000
-0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000
0.00000 0.00000 0.00623 0.00000 0.00000 0.00623
MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000
1.0000 -0.6429 0.0000
0.0000 0.0000 1.0000
:ANG060: ANGLE WITH OLD X-AXIS = 57.3
:ETA060: ASYMM. ETA = 0.01941
ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00
:EFG061: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000
-0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000
0.0194 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG061: ANGLE WITH OLD X-AXIS = 1.1
:ETA061: ASYMM. ETA = 0.60095
ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00
:EFG062: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= -0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000
-0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000
-0.0204 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG062: ANGLE WITH OLD X-AXIS = 1.2
:ETA062: ASYMM. ETA = 0.81454
ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00
:EFG063: EFG = -0.00160 *10**21 V / m**2
V20 TOT/SRF= 0.00111 0.00001
V22 TOT/SRF= -0.00096 -0.00001
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000
0.00004 0.00032 0.00000 0.00000 0.00032 0.00000
0.00000 0.00000 0.00128 0.00000 0.00000 0.00128
MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000
-0.0193 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG063: ANGLE WITH OLD X-AXIS = 1.1
:ETA063: ASYMM. ETA = 0.60086
ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00
:EFG064: EFG = -0.00097 *10**21 V / m**2
V20 TOT/SRF= 0.00008 -0.00001
V22 TOT/SRF= 0.00093 0.00002
V22M TOT/SRF= 0.00004 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
0.00088 0.00004 0.00000 0.00088 0.00000 0.00000
0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000
0.00000 0.00000 0.00009 0.00000 0.00000 0.00009
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000
0.0203 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG064: ANGLE WITH OLD X-AXIS = 1.2
:ETA064: ASYMM. ETA = 0.81410
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 0.244 -0.013 0.186 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF007: 7.ATOM 0.243 -0.014 0.185 0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF009: 9.ATOM 2.792 -2.792 0.030 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF010: 10.ATOM 2.807 -2.807 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF011: 11.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF012: 12.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF013: 13.ATOM 0.035 0.019 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF014: 14.ATOM 0.035 0.020 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF015: 15.ATOM 0.029 -0.002 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF016: 16.ATOM 0.029 -0.001 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF017: 17.ATOM 0.877 0.877 0.023 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF018: 18.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF019: 19.ATOM 0.876 0.875 0.034 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF020: 20.ATOM 0.397 -0.396 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF021: 21.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF022: 22.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF023: 23.ATOM 0.078 0.073 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF024: 24.ATOM 0.084 -0.079 0.028 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF025: 25.ATOM 0.876 0.875 0.029 -0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF026: 26.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF027: 27.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF028: 28.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF029: 29.ATOM 0.876 0.875 0.029 0.005
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF030: 30.ATOM 0.397 -0.396 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF031: 31.ATOM 0.079 0.073 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF032: 32.ATOM 0.084 -0.079 0.029 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF033: 33.ATOM 1.368 1.368 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF035: 35.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF037: 37.ATOM 0.172 0.171 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF039: 39.ATOM 0.059 0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF045: 45.ATOM 0.256 0.255 -0.017 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF047: 47.ATOM 0.255 0.255 -0.015 0.001
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF052: 52.ATOM 0.064 0.005 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF055: 55.ATOM 0.064 0.004 -0.016 0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF058: 58.ATOM 0.638 -0.351 0.533 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF059: 59.ATOM 0.635 -0.351 0.530 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF061: 61.ATOM 0.078 0.004 -0.078 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF062: 62.ATOM 0.046 0.005 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF063: 63.ATOM 0.046 0.004 0.046 0.000
HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF064: 64.ATOM 0.078 0.005 -0.078 0.000
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985495E-01
:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985495E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04
:FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04
:FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04
:FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04
:FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04
:FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04
:DEN : DENSITY INTEGRAL = -17782.20130605 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243
ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243
:VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038
:VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0001: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= -0.3432
APW+lo
:E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0001: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0002: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= -0.3432
APW+lo
:E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0002: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0003: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.3432
APW+lo
:E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0003: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0004: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= -0.3432
APW+lo
:E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0004: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0005: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= -0.3432
APW+lo
:E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0005: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0006: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= -0.3432
APW+lo
:E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0006: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0007: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= -0.3432
APW+lo
:E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0007: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0008: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= -0.3432
APW+lo
:E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0008: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0009: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= -0.3432
APW+lo
:E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0009: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0010: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= -0.3432
APW+lo
:E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721
LOCAL ORBITAL
:E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0010: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0011: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= -0.3432
APW+lo
:E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0011: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0012: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= -0.3432
APW+lo
:E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0012: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0013: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= -0.3432
APW+lo
:E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0013: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0014: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= -0.3432
APW+lo
:E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0014: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0015: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0015: E( 0)= -0.3432
APW+lo
:E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0015: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0016: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0016: E( 0)= -0.3432
APW+lo
:E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0016: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0017: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0017: E( 0)= -0.3432
APW+lo
:E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0017: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0018: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0018: E( 0)= -0.3432
APW+lo
:E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0018: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0019: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0019: E( 0)= -0.3432
APW+lo
:E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0019: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0020: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0020: E( 0)= -0.3432
APW+lo
:E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0020: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0021: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0021: E( 0)= -0.3432
APW+lo
:E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0021: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0022: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)= -0.3432
APW+lo
:E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0022: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0023: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)= -0.3432
APW+lo
:E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0023: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0024: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)= -0.3432
APW+lo
:E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0024: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0025: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0025: E( 0)= -0.3432
APW+lo
:E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0025: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0026: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0026: E( 0)= -0.3432
APW+lo
:E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0026: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0027: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0027: E( 0)= -0.3432
APW+lo
:E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0027: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0028: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0028: E( 0)= -0.3432
APW+lo
:E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0028: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0029: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0029: E( 0)= -0.3432
APW+lo
:E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0029: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0030: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0030: E( 0)= -0.3432
APW+lo
:E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0030: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0031: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0031: E( 0)= -0.3432
APW+lo
:E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0031: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na
:e__0032: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0032: E( 0)= -0.3432
APW+lo
:E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722
LOCAL ORBITAL
:E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632
APW+lo
:E1_0032: E( 1)= -0.3432
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0033: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0033: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0033: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0034: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0034: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0034: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0035: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0035: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0035: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0036: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0036: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0036: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0037: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0037: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0037: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0038: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0038: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0038: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0039: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0039: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0039: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0040: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0040: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0040: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0041: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0041: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0041: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0042: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0042: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0042: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0043: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0043: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0043: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0044: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0044: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0044: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0045: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0045: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0045: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0046: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0046: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0046: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0047: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0047: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0047: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0048: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0048: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0048: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0049: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0049: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0049: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0050: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0050: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0050: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0051: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0051: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0051: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0052: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0052: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0052: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0053: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0053: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0053: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0054: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0054: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0054: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0055: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0055: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0055: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0056: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0056: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0056: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0057: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0057: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0057: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0058: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0058: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0058: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0059: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0059: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0059: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0060: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0060: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0060: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0061: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0061: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0061: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0062: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0062: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0062: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0063: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0063: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0063: E( 1)= -0.3432
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl
:e__0064: OVERALL ENERGY PARAMETER IS -0.3432
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618
APW+lo
:E0_0064: E( 0)= -0.3432
LOCAL ORBITAL
:E1_0064: E( 1)= -0.3432
APW+lo
K= 0.25000 0.25000 0.25000 1
:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
:EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065
:EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451
:EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358
:EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289
:EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048
:EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210
:EIG00031: -3.7370174 -3.7364994 -1.6744197 -1.6744077 -1.6743804
:EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224
:EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528
:EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350
:EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564
:EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890
:EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813
:EIG00066: -1.6733778 -1.6733734 -1.6733705 -1.6733565 -1.6733270
:EIG00071: -1.6732971 -1.6732930 -1.6732648 -1.6732313 -1.6732251
:EIG00076: -1.6731808 -1.6731725 -1.6731322 -1.6731195 -1.6731189
:EIG00081: -1.6731115 -1.6731088 -1.6730938 -1.6730933 -1.6730721
:EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069
:EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489
:EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007
:EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430
:EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105
:EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613
:EIG00116: -1.6727441 -1.6727226 -1.6727158 -1.6727097 -1.6727008
:EIG00121: -1.6726901 -1.6726675 -1.6726382 -1.6726243 -1.6725910
:EIG00126: -1.6724060 -1.6723786 -1.6723745 -1.0635813 -1.0565213
:EIG00131: -1.0565050 -1.0564875 -1.0511435 -1.0511228 -1.0511038
:EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172
:EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075
:EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410
:EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934
:EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831
:EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590
:EIG00166: -0.2512544 -0.2512493 -0.2491383 -0.2491343 -0.2491300
:EIG00171: -0.2484496 -0.2484466 -0.2484351 -0.2484344 -0.2484226
:EIG00176: -0.2484187 -0.2405764 -0.2405678 -0.2405590 -0.2405568
:EIG00181: -0.2405471 -0.2405386 -0.2378893 -0.2378808 -0.2378706
:EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974
:EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346
:EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723
:EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050
:EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375
:EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742
:EIG00216: -0.1791618 -0.1791613 -0.1791596 -0.1749264 -0.1749126
:EIG00221: -0.1748991 -0.1717563 -0.1717395 -0.1717209 -0.1693564
:EIG00226: -0.1693413 -0.1693254 -0.1678172 -0.1678141 -0.1678125
:EIG00231: -0.1667507 -0.1667341 -0.1667195 -0.1664268 -0.1654543
:EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683
:EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342
:EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993
:EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267
:EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611
:EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938
:EIG00266: 0.4178971 0.4179004 0.4186238 0.4187150 0.4187954
:EIG00271: 0.4272581 0.4272791 0.4272939 0.4525422 0.4525692
:EIG00276: 0.4526350 0.4526397 0.4527054 0.4527299 0.4770057
:EIG00281: 0.4770459 0.4770864 0.4775268 0.4775920 0.4776375
:EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786
:EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372
:EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633
:EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884
:EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009
:EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963
:EIG00316: 0.5848043 0.5849204 0.5849384 0.5849422 0.5849573
:EIG00321: 0.5850694 0.5938152 0.5938341 0.5938549 0.5957432
:EIG00326: 0.5957590 0.5958448 0.5958516 0.5959422 0.5959577
:EIG00331: 0.6022312 0.6022698 0.6023027 0.6045013 0.6123100
:EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060
:EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180
:EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156
:EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043
:EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879
:EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553
:EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391
:EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943
:EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606
:EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629
:EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247
:EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989
:EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470
:EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146
:EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561
:EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265
:EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991
:EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760
:EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842
:EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342
:EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922
:EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502
:EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869
:EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957
:EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975
:EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395
:EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710
:EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211
:EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977
:EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449
:EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955
:EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996
:EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149
:EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938
:EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979
:EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182
:EIG00516: 1.2182373 1.2182607 1.2185668 1.2186143 1.2186416
:EIG00521: 1.2397443 1.2397743 1.2398077 1.2453838 1.2454408
:EIG00526: 1.2454937 1.2483779 1.2484481 1.2485181 1.2613989
:EIG00531: 1.2615424 1.2615480 1.2615508 1.2615556 1.2616998
:EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268
:EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564
:EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059
:EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175
:EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983
:EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704
:EIG00566: 1.3436186 1.3436271 1.3513928 1.3514055 1.3514101
:EIG00571: 1.3559675 1.3559903 1.3560158 1.3747039 1.3748167
:EIG00576: 1.3749300 1.4031072 1.4031359 1.4031876 1.4032031
:EIG00581: 1.4032354 1.4032417 1.4034498 1.4034704 1.4035088
:EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444
:EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780
:EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383
:EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320
:EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568
:EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190
:EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685
:EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244
:EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188
:EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773
:EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340
:EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374
:EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777
:EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791
:EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307
:EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238
:EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452
:EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975
:EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619
:EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706
:EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364
:EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444
:EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984
:EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924
:EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058
:EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411
:EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473
:EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390
:EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941
:EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693
:EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933
:EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952
:EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781
:EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252
:EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690
:EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681
:EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859
:EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676
:EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798
:EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251
:EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014
:EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109
:EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489
:EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353
:EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081
:EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420
:EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682
:EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413
:EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315
:EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720
:EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172
:EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958
:EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873
:EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413
:EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910
:EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188
:EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233
:EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966
:EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801
:EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536
:EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201
:EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683
:EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560
:EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495
:EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813
:EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119
:EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705
:EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738
:EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399
:EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767
:EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226
:EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140
:EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543
:EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969
:EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164
:EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869
:EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315
:EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755
:EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432
:EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953
:EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632
:EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485
:EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722
:EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913
:EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309
********************************************************
:KPT : NUMBER OF K-POINTS: 4
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
:GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00246: 246 -0.154536 -0.154536 2.00000000
:BAN00247: 247 -0.154521 -0.154521 2.00000000
:BAN00248: 248 -0.154505 -0.154505 2.00000000
:BAN00249: 249 -0.153841 -0.153841 2.00000000
:BAN00250: 250 -0.153799 -0.153799 2.00000000
:BAN00251: 251 -0.153757 -0.153757 2.00000000
:BAN00252: 252 -0.151678 -0.151678 2.00000000
:BAN00253: 253 -0.151663 -0.151663 2.00000000
:BAN00254: 254 -0.151647 -0.151647 2.00000000
:BAN00255: 255 -0.143227 -0.143227 2.00000000
:BAN00256: 256 -0.143226 -0.143226 2.00000000
:BAN00257: 257 0.263326 0.263326 0.00000000
:BAN00258: 258 0.335811 0.335811 0.00000000
:BAN00259: 259 0.335888 0.335888 0.00000000
:BAN00260: 260 0.335961 0.335961 0.00000000
:BAN00261: 261 0.381403 0.381403 0.00000000
Energy to separate low and high energystates: -0.31776
:NOE : NUMBER OF ELECTRONS = 512.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323
:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500
:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500
:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083
:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500
:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093
:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500
:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083
:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500
:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249
:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500
:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962
:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809
QXX QXY QYY QZZ UP TO R
:VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500
:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082
:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500
:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500
:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082
:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812
QXX QXY QYY QZZ UP TO R
:VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500
:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095
:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500
:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087
:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500
:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090
:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810
QXX QXY QYY QZZ UP TO R
:VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500
:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087
:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500
:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088
:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500
:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087
:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500
:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088
:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500
:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088
:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088
:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088
:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500
:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088
:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500
:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087
:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088
:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088
:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088
:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087
:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500
:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088
:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088
:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088
:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811
QXX QXY QYY QZZ UP TO R
:VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500
:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329
:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500
:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319
:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500
:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500
:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320
:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320
:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500
:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320
:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500
:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320
:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320
:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500
:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320
:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320
:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320
:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320
:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320
:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500
:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320
:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500
:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320
:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500
:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320
:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500
:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295
:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344
:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320
:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500
:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320
:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295
:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500
:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344
:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500
:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320
:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500
:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320
:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500
:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295
:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500
:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344
:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500
:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295
:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500
:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344
:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500
:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320
:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500
:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320
:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500
:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320
:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870
QXX QXY QYY QZZ UP TO R
:VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500
:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl
LMMAX 49
LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0
4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5
-5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
:CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320
:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869
QXX QXY QYY QZZ UP TO R
:VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000
:SUM : SUM OF EIGENVALUES = -665.209569630
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA001: 1.ATOM 0.105 0.004 0.064 0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA002: 2.ATOM 0.132 0.004 -0.102 -0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA003: 3.ATOM 0.131 0.004 -0.102 0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA004: 4.ATOM 0.105 0.004 0.064 -0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA005: 5.ATOM 0.105 0.004 0.064 -0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA006: 6.ATOM 0.132 0.004 -0.102 0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA007: 7.ATOM 0.131 0.004 -0.102 -0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA008: 8.ATOM 0.105 0.004 0.064 0.083
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA009: 9.ATOM 4.826 4.826 -0.020 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA010: 10.ATOM 4.967 4.967 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA011: 11.ATOM 0.022 -0.012 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA012: 12.ATOM 0.023 -0.012 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA013: 13.ATOM 0.022 -0.012 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA014: 14.ATOM 0.023 -0.012 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA015: 15.ATOM 0.019 0.001 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA016: 16.ATOM 0.019 0.001 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA017: 17.ATOM 0.755 -0.755 -0.010 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA018: 18.ATOM 0.221 0.220 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA019: 19.ATOM 0.755 -0.754 -0.029 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA020: 20.ATOM 0.221 0.220 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA021: 21.ATOM 0.042 -0.037 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA022: 22.ATOM 0.045 0.040 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA023: 23.ATOM 0.042 -0.037 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA024: 24.ATOM 0.045 0.040 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA025: 25.ATOM 0.755 -0.754 -0.019 0.010
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA026: 26.ATOM 0.221 0.220 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA027: 27.ATOM 0.042 -0.037 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA028: 28.ATOM 0.045 0.040 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA029: 29.ATOM 0.755 -0.754 -0.019 -0.010
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA030: 30.ATOM 0.221 0.220 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA031: 31.ATOM 0.042 -0.037 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA032: 32.ATOM 0.045 0.040 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA033: 33.ATOM 1.171 -1.171 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA034: 34.ATOM 0.012 -0.012 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA035: 35.ATOM 0.004 0.003 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA036: 36.ATOM 0.004 -0.002 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA037: 37.ATOM 0.004 0.003 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA038: 38.ATOM 0.004 -0.002 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA039: 39.ATOM 0.003 0.001 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA040: 40.ATOM 0.003 -0.002 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA041: 41.ATOM 0.005 0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA042: 42.ATOM 0.004 -0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA043: 43.ATOM 0.005 0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA044: 44.ATOM 0.004 -0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA045: 45.ATOM 0.005 0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA046: 46.ATOM 0.004 -0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA047: 47.ATOM 0.005 0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA048: 48.ATOM 0.004 -0.004 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA049: 49.ATOM 0.033 0.024 0.003 0.022
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA050: 50.ATOM 0.034 0.025 0.003 -0.023
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA051: 51.ATOM 0.003 0.000 0.003 -0.001
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA052: 52.ATOM 0.003 0.000 0.003 0.001
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA053: 53.ATOM 0.033 0.024 0.003 -0.022
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA054: 54.ATOM 0.034 0.025 0.003 0.023
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA055: 55.ATOM 0.003 0.000 0.003 0.001
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA056: 56.ATOM 0.003 0.000 0.003 -0.001
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA057: 57.ATOM 0.034 0.024 0.024 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA058: 58.ATOM 0.032 0.025 -0.020 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA059: 59.ATOM 0.031 0.024 -0.019 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA060: 60.ATOM 0.035 0.025 0.025 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA061: 61.ATOM 0.002 0.000 0.002 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA062: 62.ATOM 0.004 0.000 0.004 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA063: 63.ATOM 0.004 0.000 0.003 0.000
VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FVA064: 64.ATOM 0.002 0.000 0.002 0.000
:FSU001: 1.ATOM 0.020 0.003 0.015 0.012
:FSU002: 2.ATOM 0.016 0.003 -0.010 -0.012
:FSU003: 3.ATOM 0.016 0.003 -0.010 0.012
:FSU004: 4.ATOM 0.020 0.003 0.015 -0.012
:FSU005: 5.ATOM 0.020 0.003 0.015 -0.012
:FSU006: 6.ATOM 0.016 0.003 -0.010 0.012
:FSU007: 7.ATOM 0.016 0.003 -0.010 -0.012
:FSU008: 8.ATOM 0.020 0.003 0.015 0.012
:FSU009: 9.ATOM 2.953 -2.953 0.003 0.000
:FSU010: 10.ATOM 3.074 -3.074 0.003 0.000
:FSU011: 11.ATOM 0.003 0.000 0.003 0.000
:FSU012: 12.ATOM 0.003 0.000 0.003 0.000
:FSU013: 13.ATOM 0.003 0.000 0.003 0.000
:FSU014: 14.ATOM 0.003 0.000 0.003 0.000
:FSU015: 15.ATOM 0.003 0.000 0.003 0.000
:FSU016: 16.ATOM 0.003 0.000 0.003 0.000
:FSU017: 17.ATOM 0.214 0.214 -0.003 0.000
:FSU018: 18.ATOM 0.023 0.023 0.003 0.000
:FSU019: 19.ATOM 0.214 0.214 0.009 0.000
:FSU020: 20.ATOM 0.023 0.023 0.003 0.000
:FSU021: 21.ATOM 0.008 -0.007 0.003 0.000
:FSU022: 22.ATOM 0.008 0.007 0.003 0.000
:FSU023: 23.ATOM 0.008 -0.007 0.003 0.000
:FSU024: 24.ATOM 0.008 0.007 0.003 0.000
:FSU025: 25.ATOM 0.214 0.214 0.003 -0.006
:FSU026: 26.ATOM 0.023 0.023 0.003 0.000
:FSU027: 27.ATOM 0.008 -0.007 0.003 0.000
:FSU028: 28.ATOM 0.008 0.007 0.003 0.000
:FSU029: 29.ATOM 0.214 0.214 0.003 0.006
:FSU030: 30.ATOM 0.023 0.023 0.003 0.000
:FSU031: 31.ATOM 0.008 -0.007 0.003 0.000
:FSU032: 32.ATOM 0.008 0.007 0.003 0.000
:FSU033: 33.ATOM 1.309 1.309 -0.003 0.000
:FSU034: 34.ATOM 0.030 0.030 -0.003 0.000
:FSU035: 35.ATOM 0.011 -0.011 -0.003 0.000
:FSU036: 36.ATOM 0.012 0.011 -0.003 0.000
:FSU037: 37.ATOM 0.011 -0.011 -0.003 0.000
:FSU038: 38.ATOM 0.012 0.011 -0.003 0.000
:FSU039: 39.ATOM 0.004 -0.003 -0.003 0.000
:FSU040: 40.ATOM 0.005 0.004 -0.003 0.000
:FSU041: 41.ATOM 0.016 -0.015 -0.003 0.000
:FSU042: 42.ATOM 0.012 0.011 -0.003 0.000
:FSU043: 43.ATOM 0.016 -0.015 -0.003 0.000
:FSU044: 44.ATOM 0.012 0.011 -0.003 0.000
:FSU045: 45.ATOM 0.016 -0.015 -0.003 0.000
:FSU046: 46.ATOM 0.012 0.011 -0.003 0.000
:FSU047: 47.ATOM 0.016 -0.015 -0.003 0.000
:FSU048: 48.ATOM 0.012 0.011 -0.003 0.000
:FSU049: 49.ATOM 0.012 -0.012 -0.003 -0.001
:FSU050: 50.ATOM 0.013 -0.013 -0.003 0.002
:FSU051: 51.ATOM 0.005 0.000 -0.003 0.004
:FSU052: 52.ATOM 0.005 0.000 -0.003 -0.004
:FSU053: 53.ATOM 0.012 -0.012 -0.003 0.001
:FSU054: 54.ATOM 0.013 -0.013 -0.003 -0.002
:FSU055: 55.ATOM 0.005 0.000 -0.003 -0.004
:FSU056: 56.ATOM 0.005 0.000 -0.003 0.004
:FSU057: 57.ATOM 0.013 -0.012 -0.004 0.000
:FSU058: 58.ATOM 0.013 -0.013 -0.001 0.000
:FSU059: 59.ATOM 0.012 -0.012 -0.001 0.000
:FSU060: 60.ATOM 0.013 -0.013 -0.005 0.000
:FSU061: 61.ATOM 0.001 0.000 0.001 0.000
:FSU062: 62.ATOM 0.007 0.000 -0.007 0.000
:FSU063: 63.ATOM 0.006 0.000 -0.006 0.000
:FSU064: 64.ATOM 0.001 0.000 0.001 0.000
1.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO001: 1.ATOM 0.060 0.003 0.040 0.044
:1S 001: 1S -75.535278687 Ry
2.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044
:1S 002: 1S -75.535056420 Ry
3.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO003: 3.ATOM 0.064 0.003 -0.047 0.044
:1S 003: 1S -75.535278839 Ry
4.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO004: 4.ATOM 0.060 0.003 0.041 -0.044
:1S 004: 1S -75.535056268 Ry
5.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO005: 5.ATOM 0.060 0.003 0.040 -0.044
:1S 005: 1S -75.535278841 Ry
6.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO006: 6.ATOM 0.064 0.003 -0.047 0.044
:1S 006: 1S -75.535056265 Ry
7.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044
:1S 007: 1S -75.535278684 Ry
8.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO008: 8.ATOM 0.060 0.003 0.041 0.044
:1S 008: 1S -75.535056423 Ry
9.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO009: 9.ATOM 1.115 1.115 -0.003 0.000
:1S 009: 1S -75.535750251 Ry
10.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO010: 10.ATOM 1.130 1.130 -0.003 0.000
:1S 010: 1S -75.534480734 Ry
11.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000
:1S 011: 1S -75.535285438 Ry
12.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000
:1S 012: 1S -75.535049497 Ry
13.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000
:1S 013: 1S -75.535285456 Ry
14.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000
:1S 014: 1S -75.535049477 Ry
15.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO015: 15.ATOM 0.003 0.000 -0.003 0.000
:1S 015: 1S -75.535239117 Ry
16.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO016: 16.ATOM 0.003 0.000 -0.003 0.000
:1S 016: 1S -75.535195462 Ry
17.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000
:1S 017: 1S -75.535218071 Ry
18.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO018: 18.ATOM 0.114 0.114 -0.003 0.000
:1S 018: 1S -75.535217024 Ry
19.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000
:1S 019: 1S -75.535218071 Ry
20.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO020: 20.ATOM 0.114 0.114 -0.003 0.000
:1S 020: 1S -75.535217026 Ry
21.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000
:1S 021: 1S -75.535217366 Ry
22.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO022: 22.ATOM 0.022 0.022 -0.003 0.000
:1S 022: 1S -75.535217151 Ry
23.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000
:1S 023: 1S -75.535217365 Ry
24.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO024: 24.ATOM 0.022 0.022 -0.003 0.000
:1S 024: 1S -75.535217151 Ry
25.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002
:1S 025: 1S -75.535218072 Ry
26.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO026: 26.ATOM 0.114 0.114 -0.003 0.000
:1S 026: 1S -75.535217024 Ry
27.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000
:1S 027: 1S -75.535217366 Ry
28.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO028: 28.ATOM 0.022 0.022 -0.003 0.000
:1S 028: 1S -75.535217152 Ry
29.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002
:1S 029: 1S -75.535218072 Ry
30.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO030: 30.ATOM 0.114 0.114 -0.003 0.000
:1S 030: 1S -75.535217024 Ry
31.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000
:1S 031: 1S -75.535217366 Ry
32.ATOM Na 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO032: 32.ATOM 0.022 0.022 -0.003 0.000
:1S 032: 1S -75.535217151 Ry
33.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO033: 33.ATOM 2.485 -2.485 0.025 0.000
:1S 033: 1S -201.646071150 Ry
:2S 033: 2S -18.028640949 Ry
:2PP033: 2P* -13.622260376 Ry
:2P 033: 2P -13.497590296 Ry
34.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO034: 34.ATOM 0.455 0.455 0.025 0.000
:1S 034: 1S -201.646075482 Ry
:2S 034: 2S -18.028644592 Ry
:2PP034: 2P* -13.622264092 Ry
:2P 034: 2P -13.497594007 Ry
35.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO035: 35.ATOM 0.187 -0.185 0.025 0.000
:1S 035: 1S -201.646075813 Ry
:2S 035: 2S -18.028644953 Ry
:2PP035: 2P* -13.622264450 Ry
:2P 035: 2P -13.497594365 Ry
36.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO036: 36.ATOM 0.226 0.225 0.025 0.000
:1S 036: 1S -201.646075536 Ry
:2S 036: 2S -18.028644673 Ry
:2PP036: 2P* -13.622264170 Ry
:2P 036: 2P -13.497594085 Ry
37.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO037: 37.ATOM 0.187 -0.186 0.025 0.000
:1S 037: 1S -201.646075813 Ry
:2S 037: 2S -18.028644953 Ry
:2PP037: 2P* -13.622264449 Ry
:2P 037: 2P -13.497594365 Ry
38.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO038: 38.ATOM 0.226 0.225 0.025 0.000
:1S 038: 1S -201.646075535 Ry
:2S 038: 2S -18.028644672 Ry
:2PP038: 2P* -13.622264169 Ry
:2P 038: 2P -13.497594084 Ry
39.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO039: 39.ATOM 0.067 -0.062 0.025 0.000
:1S 039: 1S -201.646075699 Ry
:2S 039: 2S -18.028644867 Ry
:2PP039: 2P* -13.622264360 Ry
:2P 039: 2P -13.497594276 Ry
40.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO040: 40.ATOM 0.067 0.062 0.025 0.000
:1S 040: 1S -201.646075506 Ry
:2S 040: 2S -18.028644671 Ry
:2PP040: 2P* -13.622264165 Ry
:2P 040: 2P -13.497594080 Ry
41.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO041: 41.ATOM 0.278 -0.277 0.026 0.001
:1S 041: 1S -201.646076090 Ry
:2S 041: 2S -18.028645231 Ry
:2PP041: 2P* -13.622264727 Ry
:2P 041: 2P -13.497594643 Ry
42.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO042: 42.ATOM 0.185 0.183 0.025 0.000
:1S 042: 1S -201.646075566 Ry
:2S 042: 2S -18.028644704 Ry
:2PP042: 2P* -13.622264200 Ry
:2P 042: 2P -13.497594116 Ry
43.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO043: 43.ATOM 0.278 -0.277 0.024 0.001
:1S 043: 1S -201.646076090 Ry
:2S 043: 2S -18.028645230 Ry
:2PP043: 2P* -13.622264726 Ry
:2P 043: 2P -13.497594642 Ry
44.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO044: 44.ATOM 0.185 0.183 0.025 0.000
:1S 044: 1S -201.646075566 Ry
:2S 044: 2S -18.028644704 Ry
:2PP044: 2P* -13.622264201 Ry
:2P 044: 2P -13.497594116 Ry
45.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001
:1S 045: 1S -201.646076090 Ry
:2S 045: 2S -18.028645231 Ry
:2PP045: 2P* -13.622264727 Ry
:2P 045: 2P -13.497594643 Ry
46.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO046: 46.ATOM 0.185 0.183 0.025 0.000
:1S 046: 1S -201.646075566 Ry
:2S 046: 2S -18.028644704 Ry
:2PP046: 2P* -13.622264200 Ry
:2P 046: 2P -13.497594116 Ry
47.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001
:1S 047: 1S -201.646076090 Ry
:2S 047: 2S -18.028645230 Ry
:2PP047: 2P* -13.622264726 Ry
:2P 047: 2P -13.497594642 Ry
48.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO048: 48.ATOM 0.185 0.183 0.025 0.000
:1S 048: 1S -201.646075566 Ry
:2S 048: 2S -18.028644704 Ry
:2PP048: 2P* -13.622264201 Ry
:2P 048: 2P -13.497594116 Ry
49.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO049: 49.ATOM 0.728 0.396 0.025 0.611
:1S 049: 1S -201.646270111 Ry
:2S 049: 2S -18.028840410 Ry
:2PP049: 2P* -13.622459787 Ry
:2P 049: 2P -13.497789709 Ry
50.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO050: 50.ATOM 0.731 0.396 0.025 -0.614
:1S 050: 1S -201.645881279 Ry
:2S 050: 2S -18.028449187 Ry
:2PP050: 2P* -13.622068812 Ry
:2P 050: 2P -13.497398720 Ry
51.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO051: 51.ATOM 0.072 -0.005 0.025 0.067
:1S 051: 1S -201.646113611 Ry
:2S 051: 2S -18.028683234 Ry
:2PP051: 2P* -13.622302680 Ry
:2P 051: 2P -13.497632598 Ry
52.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066
:1S 052: 1S -201.646038014 Ry
:2S 052: 2S -18.028606646 Ry
:2PP052: 2P* -13.622226195 Ry
:2P 052: 2P -13.497556108 Ry
53.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO053: 53.ATOM 0.728 0.396 0.025 -0.611
:1S 053: 1S -201.646270111 Ry
:2S 053: 2S -18.028840410 Ry
:2PP053: 2P* -13.622459787 Ry
:2P 053: 2P -13.497789709 Ry
54.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO054: 54.ATOM 0.731 0.396 0.025 0.614
:1S 054: 1S -201.645881279 Ry
:2S 054: 2S -18.028449187 Ry
:2PP054: 2P* -13.622068812 Ry
:2P 054: 2P -13.497398720 Ry
55.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067
:1S 055: 1S -201.646113611 Ry
:2S 055: 2S -18.028683234 Ry
:2PP055: 2P* -13.622302680 Ry
:2P 055: 2P -13.497632598 Ry
56.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO056: 56.ATOM 0.071 -0.006 0.025 0.066
:1S 056: 1S -201.646038014 Ry
:2S 056: 2S -18.028606646 Ry
:2PP056: 2P* -13.622226195 Ry
:2P 056: 2P -13.497556108 Ry
57.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO057: 57.ATOM 0.748 0.395 0.635 0.000
:1S 057: 1S -201.646270007 Ry
:2S 057: 2S -18.028840314 Ry
:2PP057: 2P* -13.622459689 Ry
:2P 057: 2P -13.497789612 Ry
58.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO058: 58.ATOM 0.709 0.396 -0.588 0.000
:1S 058: 1S -201.645881379 Ry
:2S 058: 2S -18.028449280 Ry
:2PP058: 2P* -13.622068906 Ry
:2P 058: 2P -13.497398814 Ry
59.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO059: 59.ATOM 0.706 0.395 -0.585 0.000
:1S 059: 1S -201.646270039 Ry
:2S 059: 2S -18.028840343 Ry
:2PP059: 2P* -13.622459719 Ry
:2P 059: 2P -13.497789641 Ry
60.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO060: 60.ATOM 0.751 0.396 0.638 0.000
:1S 060: 1S -201.645881363 Ry
:2S 060: 2S -18.028449266 Ry
:2PP060: 2P* -13.622068892 Ry
:2P 060: 2P -13.497398800 Ry
61.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO061: 61.ATOM 0.092 -0.005 0.092 0.000
:1S 061: 1S -201.646113617 Ry
:2S 061: 2S -18.028683240 Ry
:2PP061: 2P* -13.622302686 Ry
:2P 061: 2P -13.497632604 Ry
62.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000
:1S 062: 1S -201.646038009 Ry
:2S 062: 2S -18.028606640 Ry
:2PP062: 2P* -13.622226190 Ry
:2P 062: 2P -13.497556102 Ry
63.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000
:1S 063: 1S -201.646113617 Ry
:2S 063: 2S -18.028683239 Ry
:2PP063: 2P* -13.622302685 Ry
:2P 063: 2P -13.497632604 Ry
64.ATOM Cl 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO064: 64.ATOM 0.092 -0.006 0.091 0.000
:1S 064: 1S -201.646038007 Ry
:2S 064: 2S -18.028606638 Ry
:2PP064: 2P* -13.622226188 Ry
:2P 064: 2P -13.497556100 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 50.044774 0.000000 823.018015 873.062789
:RTO002: 2 50.047333 0.000000 823.017865 873.065198
:RTO003: 3 50.044774 0.000000 823.018015 873.062788
:RTO004: 4 50.047333 0.000000 823.017865 873.065198
:RTO005: 5 50.044774 0.000000 823.018015 873.062789
:RTO006: 6 50.047333 0.000000 823.017865 873.065198
:RTO007: 7 50.044774 0.000000 823.018015 873.062789
:RTO008: 8 50.047333 0.000000 823.017865 873.065198
:RTO009: 9 50.048155 0.000000 823.017851 873.066005
:RTO010: 10 50.047664 0.000000 823.017811 873.065475
:RTO011: 11 50.044814 0.000000 823.018013 873.062827
:RTO012: 12 50.047291 0.000000 823.017867 873.065158
:RTO013: 13 50.044814 0.000000 823.018013 873.062827
:RTO014: 14 50.047291 0.000000 823.017867 873.065158
:RTO015: 15 50.044395 0.000000 823.018037 873.062432
:RTO016: 16 50.043998 0.000000 823.018060 873.062058
:RTO017: 17 50.044202 0.000000 823.018048 873.062250
:RTO018: 18 50.044194 0.000000 823.018048 873.062242
:RTO019: 19 50.044202 0.000000 823.018048 873.062250
:RTO020: 20 50.044194 0.000000 823.018049 873.062243
:RTO021: 21 50.044197 0.000000 823.018048 873.062246
:RTO022: 22 50.044195 0.000000 823.018049 873.062244
:RTO023: 23 50.044197 0.000000 823.018048 873.062246
:RTO024: 24 50.044195 0.000000 823.018049 873.062244
:RTO025: 25 50.044202 0.000000 823.018048 873.062250
:RTO026: 26 50.044194 0.000000 823.018049 873.062243
:RTO027: 27 50.044197 0.000000 823.018048 873.062246
:RTO028: 28 50.044195 0.000000 823.018049 873.062244
:RTO029: 29 50.044202 0.000000 823.018048 873.062250
:RTO030: 30 50.044194 0.000000 823.018049 873.062243
:RTO031: 31 50.044197 0.000000 823.018048 873.062245
:RTO032: 32 50.044195 0.000000 823.018049 873.062244
:RTO033: 33 25.473588 0.000000 3536.577561 3562.051149
:RTO034: 34 25.473587 0.000000 3536.577569 3562.051156
:RTO035: 35 25.473586 0.000000 3536.577569 3562.051155
:RTO036: 36 25.473586 0.000000 3536.577569 3562.051155
:RTO037: 37 25.473586 0.000000 3536.577569 3562.051155
:RTO038: 38 25.473586 0.000000 3536.577569 3562.051155
:RTO039: 39 25.473585 0.000000 3536.577569 3562.051154
:RTO040: 40 25.473585 0.000000 3536.577569 3562.051154
:RTO041: 41 25.473586 0.000000 3536.577569 3562.051155
:RTO042: 42 25.473586 0.000000 3536.577569 3562.051155
:RTO043: 43 25.473586 0.000000 3536.577569 3562.051155
:RTO044: 44 25.473586 0.000000 3536.577569 3562.051155
:RTO045: 45 25.473586 0.000000 3536.577569 3562.051155
:RTO046: 46 25.473586 0.000000 3536.577569 3562.051155
:RTO047: 47 25.473586 0.000000 3536.577569 3562.051155
:RTO048: 48 25.473586 0.000000 3536.577569 3562.051155
:RTO049: 49 25.473559 0.000000 3536.577556 3562.051115
:RTO050: 50 25.473617 0.000000 3536.577583 3562.051200
:RTO051: 51 25.473582 0.000000 3536.577563 3562.051145
:RTO052: 52 25.473591 0.000000 3536.577575 3562.051165
:RTO053: 53 25.473559 0.000000 3536.577556 3562.051115
:RTO054: 54 25.473617 0.000000 3536.577583 3562.051200
:RTO055: 55 25.473582 0.000000 3536.577563 3562.051145
:RTO056: 56 25.473591 0.000000 3536.577575 3562.051165
:RTO057: 57 25.473558 0.000000 3536.577556 3562.051114
:RTO058: 58 25.473618 0.000000 3536.577582 3562.051200
:RTO059: 59 25.473559 0.000000 3536.577556 3562.051115
:RTO060: 60 25.473617 0.000000 3536.577583 3562.051200
:RTO061: 61 25.473582 0.000000 3536.577563 3562.051145
:RTO062: 62 25.473591 0.000000 3536.577575 3562.051165
:RTO063: 63 25.473582 0.000000 3536.577563 3562.051145
:RTO064: 64 25.473591 0.000000 3536.577575 3562.051165
Note: symmetry trapping
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389
:NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636
:OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000
:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000
:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000
:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000
:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000
:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000
:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000
:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000
:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000
:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000
:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000
:DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000
:DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000
:DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000
:DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000
:DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000
:DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000
:DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000
:DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000
:DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000
:DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000
:DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000
:DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000
:DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000
:DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000
:DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000
:DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000
:DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000
:DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000
:DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000
:DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000
:DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000
:DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000
:DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000
:DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000
:DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000
:DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000
:DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000
:DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000
:DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000
:DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000
:DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000
:DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000
:DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000
:DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000
:DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000
:DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000
:DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000
:DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000
:DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000
:DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000
:DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000
:DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000
:DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000
:DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000
:DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000
:DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000
:DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000
:DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000
:DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000
:DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000
:DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000
:BIG check (qbig,qrms,qtot) 0.985D-10 0.727D-10 0.942D-10
******************************************************
* MULTISECANT MIXING VER4 OPTIONS *
* Unpredicted Step Limit 0.100000 *
* Plane Wave Dynamic Rescaling *
* Dynamic Regularization active *
* Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 *
* SQRT Multiplicity/Degeneracy *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.567E-09 %
:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.864E-10 %
:INFO : Dynamic rescale 1.054E+01 1.000E-01
:INFO : Number of Memory Steps 3 Skipping 0
:INFO : Singular value 5.615E+00 Weight 1.000E+00 Projections 3.422E-09 4.656E-10
:INFO : Singular value 2.203E-01 Weight 1.000E+00 Projections 3.805E-09 -9.381E-09
:INFO : Singular value 3.093E-05 Weight 7.748E-03 Projections -7.882E-09 3.070E-10
:INFO : Bounds 0.812D-01 0.200D+00 0.209D+00 0.812D-01
:DIRM : MEMORY 3/8 RESCALE 10.54 RED 0.895 PRED 1.000 NEXT 0.478 COND 1.86E+00
:DIRP : |BROYD|= 1.877E-09 |PRATT|= 1.991E-10 ANGLE= 13.6 DEGREES
:DIRB : |BROYD|= 2.577E-09 |PRATT|= 3.056E-10 ANGLE= 22.2 DEGREES
:MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.081
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636
:CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935
:CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833
:CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934
:CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834
:CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934
:CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834
:CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935
:CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833
:CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489
:CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616
:CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817
:CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952
:CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817
:CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952
:CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867
:CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897
:CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867
:CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882
:CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867
:CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882
:CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882
:CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882
:CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882
:CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882
:CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867
:CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882
:CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882
:CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882
:CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867
:CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882
:CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882
:CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882
:CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277
:CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177
:CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181
:CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181
:CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181
:CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181
:CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185
:CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185
:CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180
:CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181
:CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180
:CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181
:CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180
:CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181
:CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180
:CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181
:CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932
:CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421
:CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179
:CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180
:CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932
:CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421
:CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179
:CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180
:CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934
:CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419
:CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932
:CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420
:CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179
:CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180
:CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179
:CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
:FOR001: 1.ATOM 0.020518 -0.004000 -0.009000 -0.018000 total forces
:FOR002: 2.ATOM 0.032588 -0.003000 0.027000 0.018000 total forces
:FOR003: 3.ATOM 0.031875 -0.004000 0.026000 -0.018000 total forces
:FOR004: 4.ATOM 0.019925 -0.003000 -0.008000 0.018000 total forces
:FOR005: 5.ATOM 0.020518 -0.004000 -0.009000 0.018000 total forces
:FOR006: 6.ATOM 0.032588 -0.003000 0.027000 -0.018000 total forces
:FOR007: 7.ATOM 0.031875 -0.004000 0.026000 0.018000 total forces
:FOR008: 8.ATOM 0.019925 -0.003000 -0.008000 -0.018000 total forces
:FOR009: 9.ATOM 0.196255 0.196000 0.010000 0.000000 total forces
:FOR010: 10.ATOM 0.216187 0.216000 0.009000 0.000000 total forces
:FOR011: 11.ATOM 0.010050 0.001000 0.010000 0.000000 total forces
:FOR012: 12.ATOM 0.010198 0.002000 0.010000 0.000000 total forces
:FOR013: 13.ATOM 0.010050 0.001000 0.010000 0.000000 total forces
:FOR014: 14.ATOM 0.010198 0.002000 0.010000 0.000000 total forces
:FOR015: 15.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces
:FOR016: 16.ATOM 0.010000 0.000000 0.010000 0.000000 total forces
:FOR017: 17.ATOM 0.069584 0.069000 0.009000 0.000000 total forces
:FOR018: 18.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces
:FOR019: 19.ATOM 0.068593 0.068000 0.009000 0.000000 total forces
:FOR020: 20.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces
:FOR021: 21.ATOM 0.013454 0.009000 0.010000 0.000000 total forces
:FOR022: 22.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces
:FOR023: 23.ATOM 0.012728 0.009000 0.009000 0.000000 total forces
:FOR024: 24.ATOM 0.013454 -0.010000 0.009000 0.000000 total forces
:FOR025: 25.ATOM 0.068739 0.068000 0.010000 0.001000 total forces
:FOR026: 26.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces
:FOR027: 27.ATOM 0.013454 0.009000 0.010000 0.000000 total forces
:FOR028: 28.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces
:FOR029: 29.ATOM 0.068739 0.068000 0.010000 -0.001000 total forces
:FOR030: 30.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces
:FOR031: 31.ATOM 0.013454 0.009000 0.010000 0.000000 total forces
:FOR032: 32.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces
:FOR033: 33.ATOM 0.979041 -0.979000 0.009000 0.000000 total forces
:FOR034: 34.ATOM 0.056719 0.056000 0.009000 0.000000 total forces
:FOR035: 35.ATOM 0.023770 -0.022000 0.009000 0.000000 total forces
:FOR036: 36.ATOM 0.028460 0.027000 0.009000 0.000000 total forces
:FOR037: 37.ATOM 0.024698 -0.023000 0.009000 0.000000 total forces
:FOR038: 38.ATOM 0.028460 0.027000 0.009000 0.000000 total forces
:FOR039: 39.ATOM 0.011402 -0.007000 0.009000 0.000000 total forces
:FOR040: 40.ATOM 0.011402 0.007000 0.009000 0.000000 total forces
:FOR041: 41.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces
:FOR042: 42.ATOM 0.021932 0.020000 0.009000 0.000000 total forces
:FOR043: 43.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces
:FOR044: 44.ATOM 0.021932 0.020000 0.009000 0.000000 total forces
:FOR045: 45.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces
:FOR046: 46.ATOM 0.021932 0.020000 0.009000 0.000000 total forces
:FOR047: 47.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces
:FOR048: 48.ATOM 0.021932 0.020000 0.009000 0.000000 total forces
:FOR049: 49.ATOM 0.103566 0.057000 0.009000 0.086000 total forces
:FOR050: 50.ATOM 0.103566 0.057000 0.009000 -0.086000 total forces
:FOR051: 51.ATOM 0.012083 -0.001000 0.009000 0.008000 total forces
:FOR052: 52.ATOM 0.011446 -0.001000 0.009000 -0.007000 total forces
:FOR053: 53.ATOM 0.103566 0.057000 0.009000 -0.086000 total forces
:FOR054: 54.ATOM 0.103566 0.057000 0.009000 0.086000 total forces
:FOR055: 55.ATOM 0.012083 -0.001000 0.009000 -0.008000 total forces
:FOR056: 56.ATOM 0.011446 -0.001000 0.009000 0.007000 total forces
:FOR057: 57.ATOM 0.109932 0.057000 0.094000 0.000000 total forces
:FOR058: 58.ATOM 0.095000 0.057000 -0.076000 0.000000 total forces
:FOR059: 59.ATOM 0.093600 0.056000 -0.075000 0.000000 total forces
:FOR060: 60.ATOM 0.109932 0.057000 0.094000 0.000000 total forces
:FOR061: 61.ATOM 0.017029 -0.001000 0.017000 0.000000 total forces
:FOR062: 62.ATOM 0.001414 -0.001000 0.001000 0.000000 total forces
:FOR063: 63.ATOM 0.001414 -0.001000 0.001000 0.000000 total forces
:FOR064: 64.ATOM 0.016031 -0.001000 0.016000 0.000000 total forces
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM -0.004000 -0.009000 -0.018000 total forces
:FCA002: 2.ATOM -0.003000 0.027000 0.018000 total forces
:FCA003: 3.ATOM -0.004000 0.026000 -0.018000 total forces
:FCA004: 4.ATOM -0.003000 -0.008000 0.018000 total forces
:FCA005: 5.ATOM -0.004000 -0.009000 0.018000 total forces
:FCA006: 6.ATOM -0.003000 0.027000 -0.018000 total forces
:FCA007: 7.ATOM -0.004000 0.026000 0.018000 total forces
:FCA008: 8.ATOM -0.003000 -0.008000 -0.018000 total forces
:FCA009: 9.ATOM 0.196000 0.010000 0.000000 total forces
:FCA010: 10.ATOM 0.216000 0.009000 0.000000 total forces
:FCA011: 11.ATOM 0.001000 0.010000 0.000000 total forces
:FCA012: 12.ATOM 0.002000 0.010000 0.000000 total forces
:FCA013: 13.ATOM 0.001000 0.010000 0.000000 total forces
:FCA014: 14.ATOM 0.002000 0.010000 0.000000 total forces
:FCA015: 15.ATOM -0.001000 0.010000 0.000000 total forces
:FCA016: 16.ATOM 0.000000 0.010000 0.000000 total forces
:FCA017: 17.ATOM 0.069000 0.009000 0.000000 total forces
:FCA018: 18.ATOM -0.039000 0.010000 0.000000 total forces
:FCA019: 19.ATOM 0.068000 0.009000 0.000000 total forces
:FCA020: 20.ATOM -0.039000 0.009000 0.000000 total forces
:FCA021: 21.ATOM 0.009000 0.010000 0.000000 total forces
:FCA022: 22.ATOM -0.010000 0.010000 0.000000 total forces
:FCA023: 23.ATOM 0.009000 0.009000 0.000000 total forces
:FCA024: 24.ATOM -0.010000 0.009000 0.000000 total forces
:FCA025: 25.ATOM 0.068000 0.010000 0.001000 total forces
:FCA026: 26.ATOM -0.039000 0.010000 0.000000 total forces
:FCA027: 27.ATOM 0.009000 0.010000 0.000000 total forces
:FCA028: 28.ATOM -0.010000 0.010000 0.000000 total forces
:FCA029: 29.ATOM 0.068000 0.010000 -0.001000 total forces
:FCA030: 30.ATOM -0.039000 0.010000 0.000000 total forces
:FCA031: 31.ATOM 0.009000 0.010000 0.000000 total forces
:FCA032: 32.ATOM -0.010000 0.010000 0.000000 total forces
:FCA033: 33.ATOM -0.979000 0.009000 0.000000 total forces
:FCA034: 34.ATOM 0.056000 0.009000 0.000000 total forces
:FCA035: 35.ATOM -0.022000 0.009000 0.000000 total forces
:FCA036: 36.ATOM 0.027000 0.009000 0.000000 total forces
:FCA037: 37.ATOM -0.023000 0.009000 0.000000 total forces
:FCA038: 38.ATOM 0.027000 0.009000 0.000000 total forces
:FCA039: 39.ATOM -0.007000 0.009000 0.000000 total forces
:FCA040: 40.ATOM 0.007000 0.009000 0.000000 total forces
:FCA041: 41.ATOM -0.033000 0.009000 0.000000 total forces
:FCA042: 42.ATOM 0.020000 0.009000 0.000000 total forces
:FCA043: 43.ATOM -0.033000 0.009000 0.000000 total forces
:FCA044: 44.ATOM 0.020000 0.009000 0.000000 total forces
:FCA045: 45.ATOM -0.033000 0.009000 0.000000 total forces
:FCA046: 46.ATOM 0.020000 0.009000 0.000000 total forces
:FCA047: 47.ATOM -0.033000 0.009000 0.000000 total forces
:FCA048: 48.ATOM 0.020000 0.009000 0.000000 total forces
:FCA049: 49.ATOM 0.057000 0.009000 0.086000 total forces
:FCA050: 50.ATOM 0.057000 0.009000 -0.086000 total forces
:FCA051: 51.ATOM -0.001000 0.009000 0.008000 total forces
:FCA052: 52.ATOM -0.001000 0.009000 -0.007000 total forces
:FCA053: 53.ATOM 0.057000 0.009000 -0.086000 total forces
:FCA054: 54.ATOM 0.057000 0.009000 0.086000 total forces
:FCA055: 55.ATOM -0.001000 0.009000 -0.008000 total forces
:FCA056: 56.ATOM -0.001000 0.009000 0.007000 total forces
:FCA057: 57.ATOM 0.057000 0.094000 0.000000 total forces
:FCA058: 58.ATOM 0.057000 -0.076000 0.000000 total forces
:FCA059: 59.ATOM 0.056000 -0.075000 0.000000 total forces
:FCA060: 60.ATOM 0.057000 0.094000 0.000000 total forces
:FCA061: 61.ATOM -0.001000 0.017000 0.000000 total forces
:FCA062: 62.ATOM -0.001000 0.001000 0.000000 total forces
:FCA063: 63.ATOM -0.001000 0.001000 0.000000 total forces
:FCA064: 64.ATOM -0.001000 0.016000 0.000000 total forces
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM -0.004000000 -0.009000000 -0.018000000 total forces
:FGL002: 2.ATOM -0.003000000 0.027000000 0.018000000 total forces
:FGL003: 3.ATOM -0.004000000 0.026000000 -0.018000000 total forces
:FGL004: 4.ATOM -0.003000000 -0.008000000 0.018000000 total forces
:FGL005: 5.ATOM -0.004000000 -0.009000000 0.018000000 total forces
:FGL006: 6.ATOM -0.003000000 0.027000000 -0.018000000 total forces
:FGL007: 7.ATOM -0.004000000 0.026000000 0.018000000 total forces
:FGL008: 8.ATOM -0.003000000 -0.008000000 -0.018000000 total forces
:FGL009: 9.ATOM 0.196000000 0.010000000 0.000000000 total forces
:FGL010: 10.ATOM 0.216000000 0.009000000 0.000000000 total forces
:FGL011: 11.ATOM 0.001000000 0.010000000 0.000000000 total forces
:FGL012: 12.ATOM 0.002000000 0.010000000 0.000000000 total forces
:FGL013: 13.ATOM 0.001000000 0.010000000 0.000000000 total forces
:FGL014: 14.ATOM 0.002000000 0.010000000 0.000000000 total forces
:FGL015: 15.ATOM -0.001000000 0.010000000 0.000000000 total forces
:FGL016: 16.ATOM 0.000000000 0.010000000 0.000000000 total forces
:FGL017: 17.ATOM 0.069000000 0.009000000 0.000000000 total forces
:FGL018: 18.ATOM -0.039000000 0.010000000 0.000000000 total forces
:FGL019: 19.ATOM 0.068000000 0.009000000 0.000000000 total forces
:FGL020: 20.ATOM -0.039000000 0.009000000 0.000000000 total forces
:FGL021: 21.ATOM 0.009000000 0.010000000 0.000000000 total forces
:FGL022: 22.ATOM -0.010000000 0.010000000 0.000000000 total forces
:FGL023: 23.ATOM 0.009000000 0.009000000 0.000000000 total forces
:FGL024: 24.ATOM -0.010000000 0.009000000 0.000000000 total forces
:FGL025: 25.ATOM 0.068000000 0.010000000 0.001000000 total forces
:FGL026: 26.ATOM -0.039000000 0.010000000 0.000000000 total forces
:FGL027: 27.ATOM 0.009000000 0.010000000 0.000000000 total forces
:FGL028: 28.ATOM -0.010000000 0.010000000 0.000000000 total forces
:FGL029: 29.ATOM 0.068000000 0.010000000 -0.001000000 total forces
:FGL030: 30.ATOM -0.039000000 0.010000000 0.000000000 total forces
:FGL031: 31.ATOM 0.009000000 0.010000000 0.000000000 total forces
:FGL032: 32.ATOM -0.010000000 0.010000000 0.000000000 total forces
:FGL033: 33.ATOM -0.979000000 0.009000000 0.000000000 total forces
:FGL034: 34.ATOM 0.056000000 0.009000000 0.000000000 total forces
:FGL035: 35.ATOM -0.022000000 0.009000000 0.000000000 total forces
:FGL036: 36.ATOM 0.027000000 0.009000000 0.000000000 total forces
:FGL037: 37.ATOM -0.023000000 0.009000000 0.000000000 total forces
:FGL038: 38.ATOM 0.027000000 0.009000000 0.000000000 total forces
:FGL039: 39.ATOM -0.007000000 0.009000000 0.000000000 total forces
:FGL040: 40.ATOM 0.007000000 0.009000000 0.000000000 total forces
:FGL041: 41.ATOM -0.033000000 0.009000000 0.000000000 total forces
:FGL042: 42.ATOM 0.020000000 0.009000000 0.000000000 total forces
:FGL043: 43.ATOM -0.033000000 0.009000000 0.000000000 total forces
:FGL044: 44.ATOM 0.020000000 0.009000000 0.000000000 total forces
:FGL045: 45.ATOM -0.033000000 0.009000000 0.000000000 total forces
:FGL046: 46.ATOM 0.020000000 0.009000000 0.000000000 total forces
:FGL047: 47.ATOM -0.033000000 0.009000000 0.000000000 total forces
:FGL048: 48.ATOM 0.020000000 0.009000000 0.000000000 total forces
:FGL049: 49.ATOM 0.057000000 0.009000000 0.086000000 total forces
:FGL050: 50.ATOM 0.057000000 0.009000000 -0.086000000 total forces
:FGL051: 51.ATOM -0.001000000 0.009000000 0.008000000 total forces
:FGL052: 52.ATOM -0.001000000 0.009000000 -0.007000000 total forces
:FGL053: 53.ATOM 0.057000000 0.009000000 -0.086000000 total forces
:FGL054: 54.ATOM 0.057000000 0.009000000 0.086000000 total forces
:FGL055: 55.ATOM -0.001000000 0.009000000 -0.008000000 total forces
:FGL056: 56.ATOM -0.001000000 0.009000000 0.007000000 total forces
:FGL057: 57.ATOM 0.057000000 0.094000000 0.000000000 total forces
:FGL058: 58.ATOM 0.057000000 -0.076000000 0.000000000 total forces
:FGL059: 59.ATOM 0.056000000 -0.075000000 0.000000000 total forces
:FGL060: 60.ATOM 0.057000000 0.094000000 0.000000000 total forces
:FGL061: 61.ATOM -0.001000000 0.017000000 0.000000000 total forces
:FGL062: 62.ATOM -0.001000000 0.001000000 0.000000000 total forces
:FGL063: 63.ATOM -0.001000000 0.001000000 0.000000000 total forces
:FGL064: 64.ATOM -0.001000000 0.016000000 0.000000000 total forces
:FSUM : Sum of forces Fx,Fy,Fz -0.01700 0.59400 0.00000
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