... :VKCOUL : VK-COUL convergence: 0.307E-06 ATOMNUMBER= 1 F VCOUL-ZERO = 0.28636E+00 :EFG001: EFG = 6.98155 *10**21 V / m**2 V20 TOT/SRF= -3.15944 -0.61904 V22 TOT/SRF= 5.07740 1.07421 V22M TOT/SRF= 0.06185 0.00939 V21 TOT/SRF= 0.92134 0.14812 V21M TOT/SRF= -0.20536 -0.01217 6.90150 0.06185 0.92134 6.98155 0.00000 0.00000 0.06185 -3.25329 -0.20536 0.00000 -3.80760 0.00000 0.92134 -0.20536 -3.64821 0.00000 0.00000 -3.17395 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0882 0.0284 0.0043 0.3803 1.0000 0.0866 1.0000 -0.3778 :ANG001: ANGLE WITH OLD X-AXIS = 5.3 :ETA001: ASYMM. ETA = 0.09076 ATOMNUMBER= 2 F VCOUL-ZERO = 0.24338E+00 :EFG002: EFG = 5.78535 *10**21 V / m**2 V20 TOT/SRF= 4.93653 0.80506 V22 TOT/SRF= -2.35125 -0.30832 V22M TOT/SRF= -0.04393 -0.00926 V21 TOT/SRF= 0.15543 0.04446 V21M TOT/SRF= -0.72130 -0.22776 -5.20136 -0.04393 0.15543 -5.20382 0.00000 0.00000 -0.04393 -0.49886 -0.72130 0.00000 5.78535 0.00000 0.15543 -0.72130 5.70022 0.00000 0.00000 -0.58153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0146 -0.0056 0.0072 -0.1149 1.0000 -0.0138 1.0000 0.1150 :ANG002: ANGLE WITH OLD X-AXIS = 0.9 :ETA002: ASYMM. ETA = 0.79896 ATOMNUMBER= 3 F VCOUL-ZERO = 0.19691E+00 :EFG003: EFG = 8.98867 *10**21 V / m**2 V20 TOT/SRF= -1.67477 -0.39934 V22 TOT/SRF= -8.02172 -1.13226 V22M TOT/SRF= -0.01953 0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.05479 -0.01953 0.00000 -7.05481 0.00000 0.00000 -0.01953 8.98865 0.00000 0.00000 8.98867 0.00000 0.00000 0.00000 -1.93386 0.00000 0.00000 -1.93386 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.56971 ATOMNUMBER= 4 Ca VCOUL-ZERO = -0.24762E+00 :EFG004: EFG = -2.26243 *10**21 V / m**2 V20 TOT/SRF= 1.73886 0.03329 V22 TOT/SRF= -1.24844 -0.03072 V22M TOT/SRF= 0.15884 0.00430 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.25237 0.15884 0.00000 -2.26243 0.00000 0.00000 0.15884 0.24450 0.00000 0.00000 0.25457 0.00000 0.00000 0.00000 2.00787 0.00000 0.00000 2.00787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0634 0.0000 -0.0634 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 3.6 :ETA004: ASYMM. ETA = 0.77496 ATOMNUMBER= 5 Al VCOUL-ZERO = -0.78228E+00 :EFG005: EFG = 2.96921 *10**21 V / m**2 V20 TOT/SRF= -0.08020 0.00489 V22 TOT/SRF= -2.90484 -0.11830 V22M TOT/SRF= -0.03740 -0.00157 V21 TOT/SRF= 0.27082 0.00970 V21M TOT/SRF= 0.23490 0.02708 -2.85854 -0.03740 0.27082 -2.88543 0.00000 0.00000 -0.03740 2.95115 0.23490 0.00000 -0.08379 0.00000 0.27082 0.23490 -0.09260 0.00000 0.00000 2.96921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0986 -0.0029 0.0103 -0.0762 1.0000 -0.0978 1.0000 0.0765 :ANG005: ANGLE WITH OLD X-AXIS = 5.6 :ETA005: ASYMM. ETA = 0.94356 ...