DDD MM M MM AAA RRRRR EEEEE LLL DDDDD MMM MMM MMM AAAAA RR RR EEEEE LLL DD DD MM MM MM MM AA AA RR RR EE LLL DD DD MM MM AAAAAAA RRRR EEEE LLL DD DD MM MM AA AA RR RR EE LLL DDDDD MM MM AA AA RR RR EEEEE LLLLLLL DDD MM MM AA AA RR RR EEEEE LLLLLLL Version 3.11 Dated September 2003. Jobtime = 1000. seconds ============================================================================== act.dat.dmain R=0.0 8.dmain ============================================================================== LENGTH OF ARRAY SPACE IS 5000000 WORDS LENGTH OF ARRAY ISPACE IS 1000000 WORDS LENGTH OF ARRAY LSPACE IS 100000 WORDS Directive jobt not relevant to CRAY use - ignored Scaling factor for multipoles = 1.00000000 Symmetry Adapted Number of formula units per primitive cell (read from FDAT file) = 8 C-vector magnitude= 12.953700 Angstroms Cut off for short range potentials = 14.999996 Angstroms Cut off for higher multipole summation = 14.99999599 Angstroms The printing options are as follows. REG1 REG2 RECI SYMM PLUT CLAS LATT BASI STRU MATR ENGY MINI BOND POTE TORS PHON MOLE EPRS GEOM 202 101 1 0 10012 0 0 0 1 0 0 2 2 1 2 0 1 0 1 START OF LATTICE VECTOR PROCESSING. THE LATTICE VECTORS ARE AS FOLLOWS. 0.286760346736300 0.000000000000000 0.058575068924300 0.000000000000000 0.971405853153901 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000001 Start of basis species processing. Basis species as input THE 56 BASIS SPECIES ARE AS FOLLOWS. ALL QUANTITIES ARE IN LATTICE UNITS NO. ORTHOGONAL COORDINATES LABEL MOLECULE X Y Z 1 0.18921307958700 0.05894490716940 0.91742958772830 OXY1 CODA 1 2 0.09754726714930 0.54464783374630 0.64114548119600 OXY1 CODA 2 3 0.09754726714930 0.91246094598450 0.14114548119600 OXI1 CODA 3 4 0.18921307958700 0.42675801940760 0.41742958772830 OXI1 CODA 4 5 0.23530693772140 0.17295881215410 1.25023494430720 OXY2 CODA 1 6 0.05145340901490 0.65866173873100 0.30834012461710 OXY2 CODA 2 7 0.05145340901490 0.79844704099990 -0.19165987538290 OXI2 CODA 3 8 0.23530693772140 0.31274411442290 0.75023494430720 OXI2 CODA 4 9 0.26614801301290 0.21677893018980 0.94386469297000 NIT1 CODA 1 10 0.02061233372340 0.70248185676680 0.61471037595430 NIT1 CODA 2 11 0.02061233372340 0.75462692296410 0.11471037595430 NII1 CODA 3 12 0.26614801301290 0.26892399638710 0.44386469297000 NII1 CODA 4 13 0.21395189469990 0.11935663717700 1.08325285892440 NIT2 CODA 1 14 0.07280845203630 0.60505956375400 0.47532220999990 NIT2 CODA 2 15 0.07280845203630 0.85204921597690 -0.02467779000010 NII2 CODA 3 16 0.21395189469990 0.36634628939990 0.58325285892440 NII2 CODA 4 17 0.22022047587960 0.12554449246160 0.97672330993110 CAR1 CODA 1 18 0.06653987085670 0.61124741903860 0.58185175899320 CAR1 CODA 2 19 0.06653987085670 0.84586136069230 0.08185175899320 CAI1 CODA 3 20 0.22022047587960 0.36015843411530 0.47672330993110 CAI1 CODA 4 21 0.24680029241860 0.19063839868150 1.15809263306970 CAR2 CODA 1 22 0.03996005431770 0.67634132525840 0.40048243585460 CAR2 CODA 2 23 0.03996005431770 0.78076745447250 -0.09951756414540 CAI2 CODA 3 24 0.24680029241860 0.29506452789550 0.65809263306970 CAI2 CODA 4 25 0.29409854400930 0.28394193087690 1.11348400493810 CAR3 CODA 1 26 -0.00733819727300 0.76964485745390 0.44509106398620 CAR3 CODA 2 27 -0.00733819727300 0.68746392227700 -0.05490893601380 CAI3 CODA 3 28 0.29409854400930 0.20176099570010 0.61348400493810 CAI3 CODA 4 29 0.30142813847180 0.29241258991640 1.00904118369980 CAR4 CODA 1 30 -0.01466779173560 0.77811551649340 0.54953388522450 CAR4 CODA 2 31 -0.01466779173560 0.67899326323750 0.04953388522450 CAI4 CODA 3 32 0.30142813847180 0.19329033666060 0.50904118369980 CAI4 CODA 4 33 0.33079239797760 0.36258694874820 1.18075927075760 CAR5 CODA 1 34 -0.04403205124140 0.84828987532520 0.37781579816670 CAR5 CODA 2 35 -0.04403205124140 0.60881890440570 -0.12218420183330 CAI5 CODA 3 36 0.33079239797760 0.12311597782870 0.68075927075760 CAI5 CODA 4 37 0.36243066703300 0.43036193512280 1.23828185811210 CAR6 CODA 1 38 -0.07567032029680 0.91606486169970 0.32029321081230 CAR6 CODA 2 39 -0.07567032029680 0.54104391803110 -0.17970678918770 CAI6 CODA 3 40 0.36243066703300 0.05534099145420 0.73828185811210 CAI6 CODA 4 41 0.27230189005380 0.22453074889800 0.86664171394910 HPD1 CODA 1 42 0.01445845668240 0.71023367547500 0.69193335497520 HPD1 CODA 2 43 0.01445845668240 0.74687510425590 0.19193335497520 HPI1 CODA 3 44 0.27230189005380 0.26117217767900 0.36664171394910 HPI1 CODA 4 45 0.18098879284260 0.05412673413770 1.11093965475160 HPD2 CODA 1 46 0.10577155389370 0.53982966071470 0.44763541417270 HPD2 CODA 2 47 0.10577155389370 0.91727911901620 -0.05236458582730 HPI2 CODA 3 48 0.18098879284260 0.43157619243920 0.61093965475160 HPI2 CODA 4 49 0.33546659162940 0.35928416884750 0.97252404438110 HYD3 CODA 1 50 -0.04870624489320 0.84498709542450 0.58605102454320 HYD3 CODA 2 51 -0.04870624489320 0.61212168430640 0.08605102454320 HYI3 CODA 3 52 0.33546659162940 0.12641875772950 0.47252404438110 HYI3 CODA 4 53 0.38960407748980 0.48864628631200 1.28921243164330 HYD4 CODA 1 54 -0.10284373075350 0.97434921288900 0.26936263728100 HYD4 CODA 2 55 -0.10284373075350 0.48275956684190 -0.23063736271900 HYI4 CODA 3 56 0.38960407748980 -0.00294335973510 0.78921243164330 HYI4 CODA 4 Origin of basis 0.000000000000000 0.000000000000000 0.000000000000000 Basis origin shifted Cut off value for direct lattice sum = 0.700192 lattice units Cut off value for reciprocal lattice sum = 6.280583 reciprocal lattice units Values of the constants used in these summations are: Eta parameter for division of sum between real and reciprocal lattice= 5.308433 PI/(ETA^2 * Vol.Cell) = 0.400219 START OF SHORT RANGE POTENTIAL PROCESSING The species types input are as follows: Index Label Type Charge Mass Distributed multipoles (Atomic Units: [electron charge and Bohr radii]) 1 OXY1 CODA -0.824695E+00 0.159994E+02 Level 1 multipoles 0.20000000E-05 -0.35565800E+00 0.50310000E-02 Level 2 multipoles 0.36386200E+00 -0.50000000E-05 -0.30000000E-05 0.28513400E+00 0.20540000E-01 Level 3 multipoles 0.70000000E-05 0.11533200E+00 -0.18196000E-01 -0.13000000E-04 -0.60000000E-05 0.51585800E+00 0.84470000E-02 Level 4 multipoles -0.31321000E-01 0.30000000E-04 0.80000000E-05 -0.44445200E+00 -0.47935000E-01 -0.37000000E-04 -0.50000000E-05 0.95955700E+00 -0.17219000E-01 2 OXI1 CODA -0.824695E+00 0.159994E+02 Level 1 multipoles -0.20000000E-05 -0.35565800E+00 0.50310000E-02 Level 2 multipoles 0.36386200E+00 0.50000000E-05 0.30000000E-05 0.28513400E+00 0.20540000E-01 Level 3 multipoles -0.70000000E-05 0.11533200E+00 -0.18196000E-01 0.13000000E-04 0.60000000E-05 0.51585800E+00 0.84470000E-02 Level 4 multipoles -0.31321000E-01 -0.30000000E-04 -0.80000000E-05 -0.44445200E+00 -0.47935000E-01 0.37000000E-04 0.50000000E-05 0.95955700E+00 -0.17219000E-01 3 OXY2 CODA -0.766716E+00 0.159994E+02 Level 1 multipoles -0.20000000E-05 0.16164500E+00 0.28281100E+00 Level 2 multipoles 0.39796000E+00 -0.18000000E-04 0.70000000E-05 -0.23863200E+00 0.15744700E+00 Level 3 multipoles 0.17000000E-04 -0.83871000E-01 0.38829000E-01 0.37000000E-04 0.66000000E-04 0.16247500E+00 0.22930500E+00 Level 4 multipoles 0.16023800E+00 0.62000000E-04 -0.79000000E-04 0.54983200E+00 -0.15531200E+00 0.14900000E-03 -0.82000000E-04 0.11071100E+00 0.34079000E-01 4 OXI2 CODA -0.766716E+00 0.159994E+02 Level 1 multipoles 0.20000000E-05 0.16164500E+00 0.28281100E+00 Level 2 multipoles 0.39796000E+00 0.18000000E-04 -0.70000000E-05 -0.23863200E+00 0.15744700E+00 Level 3 multipoles -0.17000000E-04 -0.83871000E-01 0.38829000E-01 -0.37000000E-04 -0.66000000E-04 0.16247500E+00 0.22930500E+00 Level 4 multipoles 0.16023800E+00 -0.62000000E-04 0.79000000E-04 0.54983200E+00 -0.15531200E+00 -0.14900000E-03 0.82000000E-04 0.11071100E+00 0.34079000E-01 5 NIT1 CODA -0.438812E+00 0.140067E+02 Level 1 multipoles 0.30000000E-05 0.25134300E+00 0.10600400E+00 Level 2 multipoles -0.60465100E+00 0.70000000E-05 0.60000000E-05 0.30460700E+00 0.25684200E+00 Level 3 multipoles -0.42000000E-04 -0.64183200E+00 -0.26209700E+00 0.10000000E-05 -0.80000000E-05 -0.24457740E+01 -0.99387000E-01 Level 4 multipoles 0.10633000E+00 0.18000000E-04 -0.15000000E-04 -0.22079900E+00 -0.45368300E+00 0.19000000E-03 0.70000000E-05 0.11782760E+01 -0.26981630E+01 6 NII1 CODA -0.438812E+00 0.140067E+02 Level 1 multipoles -0.30000000E-05 0.25134300E+00 0.10600400E+00 Level 2 multipoles -0.60465100E+00 -0.70000000E-05 -0.60000000E-05 0.30460700E+00 0.25684200E+00 Level 3 multipoles 0.42000000E-04 -0.64183200E+00 -0.26209700E+00 -0.10000000E-05 0.80000000E-05 -0.24457740E+01 -0.99387000E-01 Level 4 multipoles 0.10633000E+00 -0.18000000E-04 0.15000000E-04 -0.22079900E+00 -0.45368300E+00 -0.19000000E-03 -0.70000000E-05 0.11782760E+01 -0.26981630E+01 7 NIT2 CODA -0.557264E+00 0.140067E+02 Level 1 multipoles -0.11000000E-04 0.48709000E-01 -0.84000000E-03 Level 2 multipoles -0.34331600E+00 -0.12000000E-04 0.35000000E-04 0.83245000E-01 -0.18320400E+00 Level 3 multipoles 0.43000000E-04 -0.10709300E+00 0.13402800E+00 -0.53000000E-04 0.11800000E-03 -0.29929720E+01 -0.56117700E+00 Level 4 multipoles -0.73846700E+00 0.30000000E-05 -0.46000000E-04 0.14369500E+00 0.61745000E+00 -0.37000000E-04 0.18600000E-03 -0.15166350E+01 0.15735170E+01 8 NII2 CODA -0.557264E+00 0.140067E+02 Level 1 multipoles 0.11000000E-04 0.48709000E-01 -0.84000000E-03 Level 2 multipoles -0.34331600E+00 0.12000000E-04 -0.35000000E-04 0.83245000E-01 -0.18320400E+00 Level 3 multipoles -0.43000000E-04 -0.10709300E+00 0.13402800E+00 0.53000000E-04 -0.11800000E-03 -0.29929720E+01 -0.56117700E+00 Level 4 multipoles -0.73846700E+00 -0.30000000E-05 0.46000000E-04 0.14369500E+00 0.61745000E+00 0.37000000E-04 -0.18600000E-03 -0.15166350E+01 0.15735170E+01 9 CAR1 CODA 0.106743E+01 0.120107E+02 Level 1 multipoles 0.90000000E-05 -0.19864500E+00 -0.18430000E-01 Level 2 multipoles -0.67868000E-01 -0.24000000E-04 -0.30000000E-05 0.64927000E-01 -0.24207000E-01 Level 3 multipoles 0.20000000E-05 0.55561500E+00 0.23314000E-01 -0.23000000E-04 -0.11000000E-04 0.13849630E+01 0.34030000E-02 Level 4 multipoles 0.14550700E+00 0.75000000E-04 -0.20000000E-05 0.73974000E-01 -0.30242000E-01 0.24000000E-04 -0.30000000E-05 -0.23246600E+00 -0.15616600E+00 10 CAI1 CODA 0.106743E+01 0.120107E+02 Level 1 multipoles -0.90000000E-05 -0.19864500E+00 -0.18430000E-01 Level 2 multipoles -0.67868000E-01 0.24000000E-04 0.30000000E-05 0.64927000E-01 -0.24207000E-01 Level 3 multipoles -0.20000000E-05 0.55561500E+00 0.23314000E-01 0.23000000E-04 0.11000000E-04 0.13849630E+01 0.34030000E-02 Level 4 multipoles 0.14550700E+00 -0.75000000E-04 0.20000000E-05 0.73974000E-01 -0.30242000E-01 -0.24000000E-04 0.30000000E-05 -0.23246600E+00 -0.15616600E+00 11 CAR2 CODA 0.887029E+00 0.120107E+02 Level 1 multipoles 0.16000000E-04 0.81687000E-01 0.37435000E+00 Level 2 multipoles -0.76218000E-01 -0.12000000E-04 -0.31000000E-04 0.12006200E+00 0.69040000E-01 Level 3 multipoles -0.12400000E-03 -0.42151500E+00 -0.53467700E+00 0.12100000E-03 0.13300000E-03 0.15702990E+01 0.88313100E+00 Level 4 multipoles 0.22551900E+00 0.77000000E-04 0.11500000E-03 0.59270000E-02 -0.23962700E+00 0.20400000E-03 -0.27800000E-03 0.11781160E+01 0.93203000E-01 12 CAI2 CODA 0.887029E+00 0.120107E+02 Level 1 multipoles -0.16000000E-04 0.81687000E-01 0.37435000E+00 Level 2 multipoles -0.76218000E-01 0.12000000E-04 0.31000000E-04 0.12006200E+00 0.69040000E-01 Level 3 multipoles 0.12400000E-03 -0.42151500E+00 -0.53467700E+00 -0.12100000E-03 -0.13300000E-03 0.15702990E+01 0.88313100E+00 Level 4 multipoles 0.22551900E+00 -0.77000000E-04 -0.11500000E-03 0.59270000E-02 -0.23962700E+00 -0.20400000E-03 0.27800000E-03 0.11781160E+01 0.93203000E-01 13 CAR3 CODA -0.367016E+00 0.120107E+02 Level 1 multipoles 0.38000000E-04 -0.44657700E+00 -0.74870000E-01 Level 2 multipoles 0.77316900E+00 0.28000000E-04 -0.57000000E-04 -0.15805280E+01 0.21822100E+00 Level 3 multipoles -0.15100000E-03 0.28137370E+01 0.81540400E+00 0.10400000E-03 0.14800000E-03 -0.45391650E+01 -0.24268000E-01 Level 4 multipoles -0.27995900E+01 -0.94000000E-04 0.19400000E-03 0.52009270E+01 -0.20337210E+01 0.34600000E-03 0.14000000E-04 -0.65568500E+01 -0.16856000E-01 14 CAI3 CODA -0.367016E+00 0.120107E+02 Level 1 multipoles -0.38000000E-04 -0.44657700E+00 -0.74870000E-01 Level 2 multipoles 0.77316900E+00 -0.28000000E-04 0.57000000E-04 -0.15805280E+01 0.21822100E+00 Level 3 multipoles 0.15100000E-03 0.28137370E+01 0.81540400E+00 -0.10400000E-03 -0.14800000E-03 -0.45391650E+01 -0.24268000E-01 Level 4 multipoles -0.27995900E+01 0.94000000E-04 -0.19400000E-03 0.52009270E+01 -0.20337210E+01 -0.34600000E-03 -0.14000000E-04 -0.65568500E+01 -0.16856000E-01 15 CAR4 CODA 0.112142E+00 0.120107E+02 Level 1 multipoles -0.44000000E-04 -0.34223900E+00 -0.18530000E-01 Level 2 multipoles 0.52173000E-01 -0.51000000E-04 -0.73000000E-04 0.42412600E+00 -0.71151000E-01 Level 3 multipoles 0.14800000E-03 -0.38381100E+00 -0.80532200E+00 -0.26000000E-04 -0.11400000E-03 0.17480990E+01 -0.96516600E+00 Level 4 multipoles 0.49925700E+00 0.16700000E-03 0.23900000E-03 0.37913800E+00 -0.18563060E+01 0.25900000E-03 -0.27000000E-03 0.16421250E+01 -0.17010000E-02 16 CAI4 CODA 0.112142E+00 0.120107E+02 Level 1 multipoles 0.44000000E-04 -0.34223900E+00 -0.18530000E-01 Level 2 multipoles 0.52173000E-01 0.51000000E-04 0.73000000E-04 0.42412600E+00 -0.71151000E-01 Level 3 multipoles -0.14800000E-03 -0.38381100E+00 -0.80532200E+00 0.26000000E-04 0.11400000E-03 0.17480990E+01 -0.96516600E+00 Level 4 multipoles 0.49925700E+00 -0.16700000E-03 -0.23900000E-03 0.37913800E+00 -0.18563060E+01 -0.25900000E-03 0.27000000E-03 0.16421250E+01 -0.17010000E-02 17 CAR5 CODA 0.581090E+00 0.120107E+02 Level 1 multipoles 0.22200000E-03 -0.24766100E+00 0.55435000E-01 Level 2 multipoles 0.60838800E+00 0.43400000E-03 -0.20000000E-04 -0.10575600E+01 0.27578000E-01 Level 3 multipoles -0.88200000E-03 -0.93125700E+00 -0.84345000E-01 0.10940000E-02 0.10000000E-04 0.13518760E+01 0.18612000E+00 Level 4 multipoles -0.20445430E+01 -0.57200000E-03 0.74000000E-04 0.28857940E+01 0.31472000E-01 0.59100000E-03 -0.53000000E-04 -0.42724230E+01 0.44425000E-01 18 CAI5 CODA 0.581090E+00 0.120107E+02 Level 1 multipoles -0.22200000E-03 -0.24766100E+00 0.55435000E-01 Level 2 multipoles 0.60838800E+00 -0.43400000E-03 0.20000000E-04 -0.10575600E+01 0.27578000E-01 Level 3 multipoles 0.88200000E-03 -0.93125700E+00 -0.84345000E-01 -0.10940000E-02 -0.10000000E-04 0.13518760E+01 0.18612000E+00 Level 4 multipoles -0.20445430E+01 0.57200000E-03 -0.74000000E-04 0.28857940E+01 0.31472000E-01 -0.59100000E-03 0.53000000E-04 -0.42724230E+01 0.44425000E-01 19 CAR6 CODA -0.515345E+00 0.120107E+02 Level 1 multipoles -0.27300000E-03 0.11029260E+01 -0.21707000E-01 Level 2 multipoles 0.11515160E+01 0.57400000E-03 -0.50000000E-05 -0.20109270E+01 0.74844000E-01 Level 3 multipoles 0.78500000E-03 -0.13945860E+01 0.34443000E-01 -0.10120000E-02 0.15000000E-04 0.17782610E+01 -0.13492600E+00 Level 4 multipoles -0.22523730E+01 -0.16530000E-02 0.21000000E-04 0.33503960E+01 -0.10295700E+00 0.14550000E-02 -0.56000000E-04 -0.44036290E+01 0.27216400E+00 20 CAI6 CODA -0.515345E+00 0.120107E+02 Level 1 multipoles 0.27300000E-03 0.11029260E+01 -0.21707000E-01 Level 2 multipoles 0.11515160E+01 -0.57400000E-03 0.50000000E-05 -0.20109270E+01 0.74844000E-01 Level 3 multipoles -0.78500000E-03 -0.13945860E+01 0.34443000E-01 0.10120000E-02 -0.15000000E-04 0.17782610E+01 -0.13492600E+00 Level 4 multipoles -0.22523730E+01 0.16530000E-02 -0.21000000E-04 0.33503960E+01 -0.10295700E+00 -0.14550000E-02 0.56000000E-04 -0.44036290E+01 0.27216400E+00 21 HPD1 CODA 0.323564E+00 0.100794E+01 Level 1 multipoles -0.10000000E-05 -0.62139000E-01 -0.95258000E-01 Level 2 multipoles 0.11210000E-02 0.00000000E+00 0.00000000E+00 0.75430000E-02 -0.20440000E-01 Level 3 multipoles 0.00000000E+00 -0.45230000E-02 -0.83780000E-02 0.00000000E+00 0.00000000E+00 0.47200000E-02 -0.27200000E-02 Level 4 multipoles 0.87850000E-02 0.00000000E+00 0.00000000E+00 0.41210000E-02 -0.61320000E-02 0.00000000E+00 0.00000000E+00 0.98800000E-03 -0.16570000E-02 22 HPI1 CODA 0.323564E+00 0.100794E+01 Level 1 multipoles 0.10000000E-05 -0.62139000E-01 -0.95258000E-01 Level 2 multipoles 0.11210000E-02 0.00000000E+00 0.00000000E+00 0.75430000E-02 -0.20440000E-01 Level 3 multipoles 0.00000000E+00 -0.45230000E-02 -0.83780000E-02 0.00000000E+00 0.00000000E+00 0.47200000E-02 -0.27200000E-02 Level 4 multipoles 0.87850000E-02 0.00000000E+00 0.00000000E+00 0.41210000E-02 -0.61320000E-02 0.00000000E+00 0.00000000E+00 0.98800000E-03 -0.16570000E-02 23 HPD2 CODA 0.323818E+00 0.100794E+01 Level 1 multipoles 0.30000000E-05 -0.56906000E-01 0.96678000E-01 Level 2 multipoles 0.11940000E-02 0.10000000E-05 0.00000000E+00 0.98090000E-02 0.17352000E-01 Level 3 multipoles 0.00000000E+00 -0.50210000E-02 0.83920000E-02 0.00000000E+00 0.00000000E+00 0.37500000E-02 0.57000000E-04 Level 4 multipoles 0.91310000E-02 0.00000000E+00 -0.10000000E-05 0.35140000E-02 0.64240000E-02 0.10000000E-05 0.00000000E+00 -0.72400000E-03 0.12500000E-02 24 HPI2 CODA 0.323818E+00 0.100794E+01 Level 1 multipoles -0.30000000E-05 -0.56906000E-01 0.96678000E-01 Level 2 multipoles 0.11940000E-02 -0.10000000E-05 0.00000000E+00 0.98090000E-02 0.17352000E-01 Level 3 multipoles 0.00000000E+00 -0.50210000E-02 0.83920000E-02 0.00000000E+00 0.00000000E+00 0.37500000E-02 0.57000000E-04 Level 4 multipoles 0.91310000E-02 0.00000000E+00 0.10000000E-05 0.35140000E-02 0.64240000E-02 -0.10000000E-05 0.00000000E+00 -0.72400000E-03 0.12500000E-02 25 HYD3 CODA 0.565340E-01 0.100794E+01 Level 1 multipoles 0.30000000E-05 0.98762000E-01 -0.18986200E+00 Level 2 multipoles 0.38600000E-01 -0.10000000E-05 0.20000000E-05 0.50043000E-01 0.65729000E-01 Level 3 multipoles -0.10000000E-05 -0.40510000E-02 0.94580000E-02 -0.10000000E-05 -0.10000000E-05 -0.28296000E-01 0.61580000E-02 Level 4 multipoles 0.13113000E-01 0.00000000E+00 0.00000000E+00 0.72180000E-02 0.10124000E-01 0.00000000E+00 0.00000000E+00 -0.20180000E-02 0.92400000E-02 26 HYI3 CODA 0.565340E-01 0.100794E+01 Level 1 multipoles -0.30000000E-05 0.98762000E-01 -0.18986200E+00 Level 2 multipoles 0.38600000E-01 0.10000000E-05 -0.20000000E-05 0.50043000E-01 0.65729000E-01 Level 3 multipoles 0.10000000E-05 -0.40510000E-02 0.94580000E-02 0.10000000E-05 0.10000000E-05 -0.28296000E-01 0.61580000E-02 Level 4 multipoles 0.13113000E-01 0.00000000E+00 0.00000000E+00 0.72180000E-02 0.10124000E-01 0.00000000E+00 0.00000000E+00 -0.20180000E-02 0.92400000E-02 27 HYD4 CODA 0.118243E+00 0.100794E+01 Level 1 multipoles 0.22000000E-04 0.23205700E+00 0.20490000E-02 Level 2 multipoles 0.50420000E-01 -0.17000000E-04 0.00000000E+00 -0.87576000E-01 -0.12710000E-02 Level 3 multipoles -0.50000000E-05 -0.22113000E-01 -0.12700000E-03 0.70000000E-05 0.00000000E+00 0.28738000E-01 0.49100000E-03 Level 4 multipoles 0.41730000E-02 -0.10000000E-05 0.00000000E+00 -0.61850000E-02 -0.10900000E-03 0.10000000E-05 0.00000000E+00 0.80370000E-02 0.28900000E-03 28 HYI4 CODA 0.118243E+00 0.100794E+01 Level 1 multipoles -0.22000000E-04 0.23205700E+00 0.20490000E-02 Level 2 multipoles 0.50420000E-01 0.17000000E-04 0.00000000E+00 -0.87576000E-01 -0.12710000E-02 Level 3 multipoles 0.50000000E-05 -0.22113000E-01 -0.12700000E-03 -0.70000000E-05 0.00000000E+00 0.28738000E-01 0.49100000E-03 Level 4 multipoles 0.41730000E-02 0.10000000E-05 0.00000000E+00 -0.61850000E-02 -0.10900000E-03 -0.10000000E-05 0.00000000E+00 0.80370000E-02 0.28900000E-03 POTENTIAL BETWEEN SPECIES OX CODA AND OX CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.23844658E+04 0.25252500E+00 0.11645288E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES NI CODA AND OX CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.25080448E+04 0.25839800E+00 0.12898341E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES CA CODA AND OX CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.30228502E+04 0.26455000E+00 0.17160239E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES OX CODA AND HP CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.35256176E+03 0.23201900E+00 0.16108370E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HY CODA AND OX CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.54391604E+03 0.25974000E+00 0.40574520E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES NI CODA AND NI CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.26380285E+04 0.26455000E+00 0.14286224E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES CA CODA AND NI CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.31795146E+04 0.27100300E+00 0.19006710E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HP CODA AND NI CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.37083387E+03 0.23696700E+00 0.17841660E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HY CODA AND NI CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.57210541E+03 0.26595700E+00 0.44940410E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES CA CODA AND CA CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.38321470E+04 0.27777800E+00 0.25286949E+02 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES CA CODA AND HP CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.44695185E+03 0.24213100E+00 0.23736930E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES CA CODA AND HY CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.68953672E+03 0.27248000E+00 0.59789720E+01 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HP CODA AND HP CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.52128991E+02 0.21459200E+00 0.22281900E+00 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HY CODA AND HP CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.80422205E+02 0.23809500E+00 0.56124800E+00 0.00000000E+00 0.70000000E+02 POTENTIAL BETWEEN SPECIES HY CODA AND HY CODA WITH 1 RANGES LIST OF GENERAL INTERACTIONS BUCKINGHAM POTENTIAL V(R) = A * EXP(-R/RHO) - C/R**6 A RHO C RMIN RMAX 0.12407167E+03 0.26738000E+00 0.14136980E+01 0.00000000E+00 0.70000000E+02 Charges on each molecule molecule charge (e) 1 0.100000E-05 2 0.100000E-05 3 0.100000E-05 4 0.100000E-05 Warning: Unit cell not charge neutral - total charge = 0.4000000E-05 Program requested to continue with directive CHGC START OF NEIGHBOUR LIST PROCESSING CUTOFF FOR INTRAMOLECULAR INTERACTIONS SEARCH = 0.20000000E+02 NEIGHBOUR LIST WILL BE SET UP OUT TO 20 NEIGHBOURS THERE ARE 28 NEAREST NEIGHBOUR CUTOFFS (IN ANGSTROMS) SPECIES TYPES CUTOFF OXY1 CODA CAR1 CODA 0.13000000E+01 OXI1 CODA CAI1 CODA 0.13000000E+01 OXY2 CODA CAR2 CODA 0.13000000E+01 OXI2 CODA CAI2 CODA 0.13000000E+01 NIT1 CODA CAR1 CODA 0.15000000E+01 NIT1 CODA CAR4 CODA 0.15000000E+01 NIT1 CODA HPD1 CODA 0.12000000E+01 NII1 CODA CAI1 CODA 0.15000000E+01 NII1 CODA CAI4 CODA 0.15000000E+01 NII1 CODA HPI1 CODA 0.12000000E+01 NIT2 CODA CAR1 CODA 0.15000000E+01 NIT2 CODA CAR2 CODA 0.15000000E+01 NIT2 CODA HPD2 CODA 0.12000000E+01 NII2 CODA CAI1 CODA 0.15000000E+01 NII2 CODA CAI2 CODA 0.15000000E+01 NII2 CODA HPI2 CODA 0.12000000E+01 CAR2 CODA CAR3 CODA 0.16000000E+01 CAI2 CODA CAI3 CODA 0.16000000E+01 CAR3 CODA CAR4 CODA 0.16000000E+01 CAR3 CODA CAR5 CODA 0.16000000E+01 CAI3 CODA CAI4 CODA 0.16000000E+01 CAI3 CODA CAI5 CODA 0.16000000E+01 CAR4 CODA HYD3 CODA 0.13000000E+01 CAI4 CODA HYI3 CODA 0.13000000E+01 CAR5 CODA CAR6 CODA 0.16000000E+01 CAI5 CODA CAI6 CODA 0.16000000E+01 CAR6 CODA HYD4 CODA 0.13000000E+01 CAI6 CODA HYI4 CODA 0.13000000E+01 LIST OF NEIGHBOURS SPECIES NUMBERS AND TYPES MOLECULE LATTICE VECTORS SPACING DISTANCE 1 5 OXY1 CODA OXY2 CODA 1 0 0 0 4 0.4596E+01 2 6 OXY1 CODA OXY2 CODA 2 0 0 0 4 0.4596E+01 1 9 OXY1 CODA NIT1 CODA 1 0 0 0 2 0.2300E+01 2 10 OXY1 CODA NIT1 CODA 2 0 0 0 2 0.2300E+01 1 13 OXY1 CODA NIT2 CODA 1 0 0 0 2 0.2308E+01 2 14 OXY1 CODA NIT2 CODA 2 0 0 0 2 0.2308E+01 1 17 OXY1 CODA CAR1 CODA 1 0 0 0 1 0.1223E+01 2 18 OXY1 CODA CAR1 CODA 2 0 0 0 1 0.1223E+01 1 21 OXY1 CODA CAR2 CODA 1 0 0 0 3 0.3631E+01 2 22 OXY1 CODA CAR2 CODA 2 0 0 0 3 0.3631E+01 1 25 OXY1 CODA CAR3 CODA 1 0 0 0 4 0.4098E+01 2 26 OXY1 CODA CAR3 CODA 2 0 0 0 4 0.4098E+01 1 29 OXY1 CODA CAR4 CODA 1 0 0 0 3 0.3559E+01 2 30 OXY1 CODA CAR4 CODA 2 0 0 0 3 0.3559E+01 1 33 OXY1 CODA CAR5 CODA 1 0 0 0 5 0.5520E+01 2 34 OXY1 CODA CAR5 CODA 2 0 0 0 5 0.5520E+01 1 37 OXY1 CODA CAR6 CODA 1 0 0 0 6 0.6742E+01 2 38 OXY1 CODA CAR6 CODA 2 0 0 0 6 0.6742E+01 1 41 OXY1 CODA HPD1 CODA 1 0 0 0 3 0.2488E+01 2 42 OXY1 CODA HPD1 CODA 2 0 0 0 3 0.2488E+01 1 45 OXY1 CODA HPD2 CODA 1 0 0 0 3 0.2510E+01 2 46 OXY1 CODA HPD2 CODA 2 0 0 0 3 0.2510E+01 1 49 OXY1 CODA HYD3 CODA 1 0 0 0 4 0.4386E+01 2 50 OXY1 CODA HYD3 CODA 2 0 0 0 4 0.4386E+01 1 53 OXY1 CODA HYD4 CODA 1 0 0 0 7 0.7805E+01 2 54 OXY1 CODA HYD4 CODA 2 0 0 0 7 0.7805E+01 3 7 OXI1 CODA OXI2 CODA 3 0 0 0 4 0.4596E+01 4 8 OXI1 CODA OXI2 CODA 4 0 0 0 4 0.4596E+01 3 11 OXI1 CODA NII1 CODA 3 0 0 0 2 0.2300E+01 4 12 OXI1 CODA NII1 CODA 4 0 0 0 2 0.2300E+01 3 15 OXI1 CODA NII2 CODA 3 0 0 0 2 0.2308E+01 4 16 OXI1 CODA NII2 CODA 4 0 0 0 2 0.2308E+01 3 19 OXI1 CODA CAI1 CODA 3 0 0 0 1 0.1223E+01 4 20 OXI1 CODA CAI1 CODA 4 0 0 0 1 0.1223E+01 3 23 OXI1 CODA CAI2 CODA 3 0 0 0 3 0.3631E+01 4 24 OXI1 CODA CAI2 CODA 4 0 0 0 3 0.3631E+01 3 27 OXI1 CODA CAI3 CODA 3 0 0 0 4 0.4098E+01 4 28 OXI1 CODA CAI3 CODA 4 0 0 0 4 0.4098E+01 3 31 OXI1 CODA CAI4 CODA 3 0 0 0 3 0.3559E+01 4 32 OXI1 CODA CAI4 CODA 4 0 0 0 3 0.3559E+01 3 35 OXI1 CODA CAI5 CODA 3 0 0 0 5 0.5520E+01 4 36 OXI1 CODA CAI5 CODA 4 0 0 0 5 0.5520E+01 3 39 OXI1 CODA CAI6 CODA 3 0 0 0 6 0.6742E+01 4 40 OXI1 CODA CAI6 CODA 4 0 0 0 6 0.6742E+01 3 43 OXI1 CODA HPI1 CODA 3 0 0 0 3 0.2488E+01 4 44 OXI1 CODA HPI1 CODA 4 0 0 0 3 0.2488E+01 3 47 OXI1 CODA HPI2 CODA 3 0 0 0 3 0.2510E+01 4 48 OXI1 CODA HPI2 CODA 4 0 0 0 3 0.2510E+01 3 51 OXI1 CODA HYI3 CODA 3 0 0 0 4 0.4386E+01 4 52 OXI1 CODA HYI3 CODA 4 0 0 0 4 0.4386E+01 3 55 OXI1 CODA HYI4 CODA 3 0 0 0 7 0.7805E+01 4 56 OXI1 CODA HYI4 CODA 4 0 0 0 7 0.7805E+01 5 9 OXY2 CODA NIT1 CODA 1 0 0 0 4 0.4029E+01 6 10 OXY2 CODA NIT1 CODA 2 0 0 0 4 0.4029E+01 5 13 OXY2 CODA NIT2 CODA 1 0 0 0 2 0.2289E+01 6 14 OXY2 CODA NIT2 CODA 2 0 0 0 2 0.2289E+01 5 17 OXY2 CODA CAR1 CODA 1 0 0 0 3 0.3601E+01 6 18 OXY2 CODA CAR1 CODA 2 0 0 0 3 0.3601E+01 5 21 OXY2 CODA CAR2 CODA 1 0 0 0 1 0.1224E+01 6 22 OXY2 CODA CAR2 CODA 2 0 0 0 1 0.1224E+01 5 25 OXY2 CODA CAR3 CODA 1 0 0 0 2 0.2405E+01 6 26 OXY2 CODA CAR3 CODA 2 0 0 0 2 0.2405E+01 5 29 OXY2 CODA CAR4 CODA 1 0 0 0 3 0.3590E+01 6 30 OXY2 CODA CAR4 CODA 2 0 0 0 3 0.3590E+01 5 33 OXY2 CODA CAR5 CODA 1 0 0 0 3 0.2894E+01 6 34 OXY2 CODA CAR5 CODA 2 0 0 0 3 0.2894E+01 5 37 OXY2 CODA CAR6 CODA 1 0 0 0 4 0.3722E+01 6 38 OXY2 CODA CAR6 CODA 2 0 0 0 4 0.3722E+01 5 41 OXY2 CODA HPD1 CODA 1 0 0 0 5 0.5037E+01 6 42 OXY2 CODA HPD1 CODA 2 0 0 0 5 0.5037E+01 5 45 OXY2 CODA HPD2 CODA 1 0 0 0 3 0.2474E+01 6 46 OXY2 CODA HPD2 CODA 2 0 0 0 3 0.2474E+01 5 49 OXY2 CODA HYD3 CODA 1 0 0 0 4 0.4522E+01 6 50 OXY2 CODA HYD3 CODA 2 0 0 0 4 0.4522E+01 5 53 OXY2 CODA HYD4 CODA 1 0 0 0 5 0.4580E+01 6 54 OXY2 CODA HYD4 CODA 2 0 0 0 5 0.4580E+01 7 11 OXI2 CODA NII1 CODA 3 0 0 0 4 0.4029E+01 8 12 OXI2 CODA NII1 CODA 4 0 0 0 4 0.4029E+01 7 15 OXI2 CODA NII2 CODA 3 0 0 0 2 0.2289E+01 8 16 OXI2 CODA NII2 CODA 4 0 0 0 2 0.2289E+01 7 19 OXI2 CODA CAI1 CODA 3 0 0 0 3 0.3601E+01 8 20 OXI2 CODA CAI1 CODA 4 0 0 0 3 0.3601E+01 7 23 OXI2 CODA CAI2 CODA 3 0 0 0 1 0.1224E+01 8 24 OXI2 CODA CAI2 CODA 4 0 0 0 1 0.1224E+01 7 27 OXI2 CODA CAI3 CODA 3 0 0 0 2 0.2405E+01 8 28 OXI2 CODA CAI3 CODA 4 0 0 0 2 0.2405E+01 7 31 OXI2 CODA CAI4 CODA 3 0 0 0 3 0.3590E+01 8 32 OXI2 CODA CAI4 CODA 4 0 0 0 3 0.3590E+01 7 35 OXI2 CODA CAI5 CODA 3 0 0 0 3 0.2894E+01 8 36 OXI2 CODA CAI5 CODA 4 0 0 0 3 0.2894E+01 7 39 OXI2 CODA CAI6 CODA 3 0 0 0 4 0.3722E+01 8 40 OXI2 CODA CAI6 CODA 4 0 0 0 4 0.3722E+01 7 43 OXI2 CODA HPI1 CODA 3 0 0 0 5 0.5037E+01 8 44 OXI2 CODA HPI1 CODA 4 0 0 0 5 0.5037E+01 7 47 OXI2 CODA HPI2 CODA 3 0 0 0 3 0.2474E+01 8 48 OXI2 CODA HPI2 CODA 4 0 0 0 3 0.2474E+01 7 51 OXI2 CODA HYI3 CODA 3 0 0 0 4 0.4522E+01 8 52 OXI2 CODA HYI3 CODA 4 0 0 0 4 0.4522E+01 7 55 OXI2 CODA HYI4 CODA 3 0 0 0 5 0.4580E+01 8 56 OXI2 CODA HYI4 CODA 4 0 0 0 5 0.4580E+01 9 13 NIT1 CODA NIT2 CODA 1 0 0 0 2 0.2304E+01 10 14 NIT1 CODA NIT2 CODA 2 0 0 0 2 0.2304E+01 9 17 NIT1 CODA CAR1 CODA 1 0 0 0 1 0.1390E+01 10 18 NIT1 CODA CAR1 CODA 2 0 0 0 1 0.1390E+01 9 21 NIT1 CODA CAR2 CODA 1 0 0 0 3 0.2807E+01 10 22 NIT1 CODA CAR2 CODA 2 0 0 0 3 0.2807E+01 9 25 NIT1 CODA CAR3 CODA 1 0 0 0 2 0.2391E+01 10 26 NIT1 CODA CAR3 CODA 2 0 0 0 2 0.2391E+01 9 29 NIT1 CODA CAR4 CODA 1 0 0 0 1 0.1372E+01 10 30 NIT1 CODA CAR4 CODA 2 0 0 0 1 0.1372E+01 9 33 NIT1 CODA CAR5 CODA 1 0 0 0 3 0.3699E+01 10 34 NIT1 CODA CAR5 CODA 2 0 0 0 3 0.3699E+01 9 37 NIT1 CODA CAR6 CODA 1 0 0 0 4 0.4874E+01 10 38 NIT1 CODA CAR6 CODA 2 0 0 0 4 0.4874E+01 9 41 NIT1 CODA HPD1 CODA 1 0 0 0 1 0.1009E+01 10 42 NIT1 CODA HPD1 CODA 2 0 0 0 1 0.1009E+01 9 45 NIT1 CODA HPD2 CODA 1 0 0 0 3 0.3216E+01 10 46 NIT1 CODA HPD2 CODA 2 0 0 0 3 0.3216E+01 9 49 NIT1 CODA HYD3 CODA 1 0 0 0 2 0.2086E+01 10 50 NIT1 CODA HYD3 CODA 2 0 0 0 2 0.2086E+01 9 53 NIT1 CODA HYD4 CODA 1 0 0 0 5 0.5914E+01 10 54 NIT1 CODA HYD4 CODA 2 0 0 0 5 0.5914E+01 11 15 NII1 CODA NII2 CODA 3 0 0 0 2 0.2304E+01 12 16 NII1 CODA NII2 CODA 4 0 0 0 2 0.2304E+01 11 19 NII1 CODA CAI1 CODA 3 0 0 0 1 0.1390E+01 12 20 NII1 CODA CAI1 CODA 4 0 0 0 1 0.1390E+01 11 23 NII1 CODA CAI2 CODA 3 0 0 0 3 0.2807E+01 12 24 NII1 CODA CAI2 CODA 4 0 0 0 3 0.2807E+01 11 27 NII1 CODA CAI3 CODA 3 0 0 0 2 0.2391E+01 12 28 NII1 CODA CAI3 CODA 4 0 0 0 2 0.2391E+01 11 31 NII1 CODA CAI4 CODA 3 0 0 0 1 0.1372E+01 12 32 NII1 CODA CAI4 CODA 4 0 0 0 1 0.1372E+01 11 35 NII1 CODA CAI5 CODA 3 0 0 0 3 0.3699E+01 12 36 NII1 CODA CAI5 CODA 4 0 0 0 3 0.3699E+01 11 39 NII1 CODA CAI6 CODA 3 0 0 0 4 0.4874E+01 12 40 NII1 CODA CAI6 CODA 4 0 0 0 4 0.4874E+01 11 43 NII1 CODA HPI1 CODA 3 0 0 0 1 0.1009E+01 12 44 NII1 CODA HPI1 CODA 4 0 0 0 1 0.1009E+01 11 47 NII1 CODA HPI2 CODA 3 0 0 0 3 0.3216E+01 12 48 NII1 CODA HPI2 CODA 4 0 0 0 3 0.3216E+01 11 51 NII1 CODA HYI3 CODA 3 0 0 0 2 0.2086E+01 12 52 NII1 CODA HYI3 CODA 4 0 0 0 2 0.2086E+01 11 55 NII1 CODA HYI4 CODA 3 0 0 0 5 0.5914E+01 12 56 NII1 CODA HYI4 CODA 4 0 0 0 5 0.5914E+01 13 17 NIT2 CODA CAR1 CODA 1 0 0 0 1 0.1385E+01 14 18 NIT2 CODA CAR1 CODA 2 0 0 0 1 0.1385E+01 13 21 NIT2 CODA CAR2 CODA 1 0 0 0 1 0.1405E+01 14 22 NIT2 CODA CAR2 CODA 2 0 0 0 1 0.1405E+01 13 25 NIT2 CODA CAR3 CODA 1 0 0 0 2 0.2403E+01 14 26 NIT2 CODA CAR3 CODA 2 0 0 0 2 0.2403E+01 13 29 NIT2 CODA CAR4 CODA 1 0 0 0 3 0.2690E+01 14 30 NIT2 CODA CAR4 CODA 2 0 0 0 3 0.2690E+01 13 33 NIT2 CODA CAR5 CODA 1 0 0 0 3 0.3717E+01 14 34 NIT2 CODA CAR5 CODA 2 0 0 0 3 0.3717E+01 13 37 NIT2 CODA CAR6 CODA 1 0 0 0 4 0.4895E+01 14 38 NIT2 CODA CAR6 CODA 2 0 0 0 4 0.4895E+01 13 41 NIT2 CODA HPD1 CODA 1 0 0 0 3 0.3209E+01 14 42 NIT2 CODA HPD1 CODA 2 0 0 0 3 0.3209E+01 13 45 NIT2 CODA HPD2 CODA 1 0 0 0 1 0.1012E+01 14 46 NIT2 CODA HPD2 CODA 2 0 0 0 1 0.1012E+01 13 49 NIT2 CODA HYD3 CODA 1 0 0 0 4 0.3768E+01 14 50 NIT2 CODA HYD3 CODA 2 0 0 0 4 0.3768E+01 13 53 NIT2 CODA HYD4 CODA 1 0 0 0 5 0.5931E+01 14 54 NIT2 CODA HYD4 CODA 2 0 0 0 5 0.5931E+01 15 19 NII2 CODA CAI1 CODA 3 0 0 0 1 0.1385E+01 16 20 NII2 CODA CAI1 CODA 4 0 0 0 1 0.1385E+01 15 23 NII2 CODA CAI2 CODA 3 0 0 0 1 0.1405E+01 16 24 NII2 CODA CAI2 CODA 4 0 0 0 1 0.1405E+01 15 27 NII2 CODA CAI3 CODA 3 0 0 0 2 0.2403E+01 16 28 NII2 CODA CAI3 CODA 4 0 0 0 2 0.2403E+01 15 31 NII2 CODA CAI4 CODA 3 0 0 0 3 0.2690E+01 16 32 NII2 CODA CAI4 CODA 4 0 0 0 3 0.2690E+01 15 35 NII2 CODA CAI5 CODA 3 0 0 0 3 0.3717E+01 16 36 NII2 CODA CAI5 CODA 4 0 0 0 3 0.3717E+01 15 39 NII2 CODA CAI6 CODA 3 0 0 0 4 0.4895E+01 16 40 NII2 CODA CAI6 CODA 4 0 0 0 4 0.4895E+01 15 43 NII2 CODA HPI1 CODA 3 0 0 0 3 0.3209E+01 16 44 NII2 CODA HPI1 CODA 4 0 0 0 3 0.3209E+01 15 47 NII2 CODA HPI2 CODA 3 0 0 0 1 0.1012E+01 16 48 NII2 CODA HPI2 CODA 4 0 0 0 1 0.1012E+01 15 51 NII2 CODA HYI3 CODA 3 0 0 0 4 0.3768E+01 16 52 NII2 CODA HYI3 CODA 4 0 0 0 4 0.3768E+01 15 55 NII2 CODA HYI4 CODA 3 0 0 0 5 0.5931E+01 16 56 NII2 CODA HYI4 CODA 4 0 0 0 5 0.5931E+01 17 21 CAR1 CODA CAR2 CODA 1 0 0 0 2 0.2520E+01 18 22 CAR1 CODA CAR2 CODA 2 0 0 0 2 0.2520E+01 17 25 CAR1 CODA CAR3 CODA 1 0 0 0 3 0.2875E+01 18 26 CAR1 CODA CAR3 CODA 2 0 0 0 3 0.2875E+01 17 29 CAR1 CODA CAR4 CODA 1 0 0 0 2 0.2440E+01 18 30 CAR1 CODA CAR4 CODA 2 0 0 0 2 0.2440E+01 17 33 CAR1 CODA CAR5 CODA 1 0 0 0 4 0.4297E+01 18 34 CAR1 CODA CAR5 CODA 2 0 0 0 4 0.4297E+01 17 37 CAR1 CODA CAR6 CODA 1 0 0 0 5 0.5519E+01 18 38 CAR1 CODA CAR6 CODA 2 0 0 0 5 0.5519E+01 17 41 CAR1 CODA HPD1 CODA 1 0 0 0 2 0.2033E+01 18 42 CAR1 CODA HPD1 CODA 2 0 0 0 2 0.2033E+01 17 45 CAR1 CODA HPD2 CODA 1 0 0 0 2 0.2034E+01 18 46 CAR1 CODA HPD2 CODA 2 0 0 0 2 0.2034E+01 17 49 CAR1 CODA HYD3 CODA 1 0 0 0 3 0.3376E+01 18 50 CAR1 CODA HYD3 CODA 2 0 0 0 3 0.3376E+01 17 53 CAR1 CODA HYD4 CODA 1 0 0 0 6 0.6582E+01 18 54 CAR1 CODA HYD4 CODA 2 0 0 0 6 0.6582E+01 19 23 CAI1 CODA CAI2 CODA 3 0 0 0 2 0.2520E+01 20 24 CAI1 CODA CAI2 CODA 4 0 0 0 2 0.2520E+01 19 27 CAI1 CODA CAI3 CODA 3 0 0 0 3 0.2875E+01 20 28 CAI1 CODA CAI3 CODA 4 0 0 0 3 0.2875E+01 19 31 CAI1 CODA CAI4 CODA 3 0 0 0 2 0.2440E+01 20 32 CAI1 CODA CAI4 CODA 4 0 0 0 2 0.2440E+01 19 35 CAI1 CODA CAI5 CODA 3 0 0 0 4 0.4297E+01 20 36 CAI1 CODA CAI5 CODA 4 0 0 0 4 0.4297E+01 19 39 CAI1 CODA CAI6 CODA 3 0 0 0 5 0.5519E+01 20 40 CAI1 CODA CAI6 CODA 4 0 0 0 5 0.5519E+01 19 43 CAI1 CODA HPI1 CODA 3 0 0 0 2 0.2033E+01 20 44 CAI1 CODA HPI1 CODA 4 0 0 0 2 0.2033E+01 19 47 CAI1 CODA HPI2 CODA 3 0 0 0 2 0.2034E+01 20 48 CAI1 CODA HPI2 CODA 4 0 0 0 2 0.2034E+01 19 51 CAI1 CODA HYI3 CODA 3 0 0 0 3 0.3376E+01 20 52 CAI1 CODA HYI3 CODA 4 0 0 0 3 0.3376E+01 19 55 CAI1 CODA HYI4 CODA 3 0 0 0 6 0.6582E+01 20 56 CAI1 CODA HYI4 CODA 4 0 0 0 6 0.6582E+01 21 25 CAR2 CODA CAR3 CODA 1 0 0 0 1 0.1473E+01 22 26 CAR2 CODA CAR3 CODA 2 0 0 0 1 0.1473E+01 21 29 CAR2 CODA CAR4 CODA 1 0 0 0 2 0.2443E+01 22 30 CAR2 CODA CAR4 CODA 2 0 0 0 2 0.2443E+01 21 33 CAR2 CODA CAR5 CODA 1 0 0 0 2 0.2496E+01 22 34 CAR2 CODA CAR5 CODA 2 0 0 0 2 0.2496E+01 21 37 CAR2 CODA CAR6 CODA 1 0 0 0 3 0.3601E+01 22 38 CAR2 CODA CAR6 CODA 2 0 0 0 3 0.3601E+01 21 41 CAR2 CODA HPD1 CODA 1 0 0 0 4 0.3815E+01 22 42 CAR2 CODA HPD1 CODA 2 0 0 0 4 0.3815E+01 21 45 CAR2 CODA HPD2 CODA 1 0 0 0 2 0.2056E+01 22 46 CAR2 CODA HPD2 CODA 2 0 0 0 2 0.2056E+01 21 49 CAR2 CODA HYD3 CODA 1 0 0 0 3 0.3445E+01 22 50 CAR2 CODA HYD3 CODA 2 0 0 0 3 0.3445E+01 21 53 CAR2 CODA HYD4 CODA 1 0 0 0 4 0.4605E+01 22 54 CAR2 CODA HYD4 CODA 2 0 0 0 4 0.4605E+01 23 27 CAI2 CODA CAI3 CODA 3 0 0 0 1 0.1473E+01 24 28 CAI2 CODA CAI3 CODA 4 0 0 0 1 0.1473E+01 23 31 CAI2 CODA CAI4 CODA 3 0 0 0 2 0.2443E+01 24 32 CAI2 CODA CAI4 CODA 4 0 0 0 2 0.2443E+01 23 35 CAI2 CODA CAI5 CODA 3 0 0 0 2 0.2496E+01 24 36 CAI2 CODA CAI5 CODA 4 0 0 0 2 0.2496E+01 23 39 CAI2 CODA CAI6 CODA 3 0 0 0 3 0.3601E+01 24 40 CAI2 CODA CAI6 CODA 4 0 0 0 3 0.3601E+01 23 43 CAI2 CODA HPI1 CODA 3 0 0 0 4 0.3815E+01 24 44 CAI2 CODA HPI1 CODA 4 0 0 0 4 0.3815E+01 23 47 CAI2 CODA HPI2 CODA 3 0 0 0 2 0.2056E+01 24 48 CAI2 CODA HPI2 CODA 4 0 0 0 2 0.2056E+01 23 51 CAI2 CODA HYI3 CODA 3 0 0 0 3 0.3445E+01 24 52 CAI2 CODA HYI3 CODA 4 0 0 0 3 0.3445E+01 23 55 CAI2 CODA HYI4 CODA 3 0 0 0 4 0.4605E+01 24 56 CAI2 CODA HYI4 CODA 4 0 0 0 4 0.4605E+01 25 29 CAR3 CODA CAR4 CODA 1 0 0 0 1 0.1361E+01 26 30 CAR3 CODA CAR4 CODA 2 0 0 0 1 0.1361E+01 25 33 CAR3 CODA CAR5 CODA 1 0 0 0 1 0.1422E+01 26 34 CAR3 CODA CAR5 CODA 2 0 0 0 1 0.1422E+01 25 37 CAR3 CODA CAR6 CODA 1 0 0 0 2 0.2645E+01 26 38 CAR3 CODA CAR6 CODA 2 0 0 0 2 0.2645E+01 25 41 CAR3 CODA HPD1 CODA 1 0 0 0 3 0.3301E+01 26 42 CAR3 CODA HPD1 CODA 2 0 0 0 3 0.3301E+01 25 45 CAR3 CODA HPD2 CODA 1 0 0 0 3 0.3318E+01 26 46 CAR3 CODA HPD2 CODA 2 0 0 0 3 0.3318E+01 25 49 CAR3 CODA HYD3 CODA 1 0 0 0 2 0.2139E+01 26 50 CAR3 CODA HYD3 CODA 2 0 0 0 2 0.2139E+01 25 53 CAR3 CODA HYD4 CODA 1 0 0 0 3 0.3707E+01 26 54 CAR3 CODA HYD4 CODA 2 0 0 0 3 0.3707E+01 27 31 CAI3 CODA CAI4 CODA 3 0 0 0 1 0.1361E+01 28 32 CAI3 CODA CAI4 CODA 4 0 0 0 1 0.1361E+01 27 35 CAI3 CODA CAI5 CODA 3 0 0 0 1 0.1422E+01 28 36 CAI3 CODA CAI5 CODA 4 0 0 0 1 0.1422E+01 27 39 CAI3 CODA CAI6 CODA 3 0 0 0 2 0.2645E+01 28 40 CAI3 CODA CAI6 CODA 4 0 0 0 2 0.2645E+01 27 43 CAI3 CODA HPI1 CODA 3 0 0 0 3 0.3301E+01 28 44 CAI3 CODA HPI1 CODA 4 0 0 0 3 0.3301E+01 27 47 CAI3 CODA HPI2 CODA 3 0 0 0 3 0.3318E+01 28 48 CAI3 CODA HPI2 CODA 4 0 0 0 3 0.3318E+01 27 51 CAI3 CODA HYI3 CODA 3 0 0 0 2 0.2139E+01 28 52 CAI3 CODA HYI3 CODA 4 0 0 0 2 0.2139E+01 27 55 CAI3 CODA HYI4 CODA 3 0 0 0 3 0.3707E+01 28 56 CAI3 CODA HYI4 CODA 4 0 0 0 3 0.3707E+01 29 33 CAR4 CODA CAR5 CODA 1 0 0 0 2 0.2433E+01 30 34 CAR4 CODA CAR5 CODA 2 0 0 0 2 0.2433E+01 29 37 CAR4 CODA CAR6 CODA 1 0 0 0 3 0.3555E+01 30 38 CAR4 CODA CAR6 CODA 2 0 0 0 3 0.3555E+01 29 41 CAR4 CODA HPD1 CODA 1 0 0 0 2 0.2078E+01 30 42 CAR4 CODA HPD1 CODA 2 0 0 0 2 0.2078E+01 29 45 CAR4 CODA HPD2 CODA 1 0 0 0 4 0.3702E+01 30 46 CAR4 CODA HPD2 CODA 2 0 0 0 4 0.3702E+01 29 49 CAR4 CODA HYD3 CODA 1 0 0 0 1 0.1081E+01 30 50 CAR4 CODA HYD3 CODA 2 0 0 0 1 0.1081E+01 29 53 CAR4 CODA HYD4 CODA 1 0 0 0 4 0.4576E+01 30 54 CAR4 CODA HYD4 CODA 2 0 0 0 4 0.4576E+01 31 35 CAI4 CODA CAI5 CODA 3 0 0 0 2 0.2433E+01 32 36 CAI4 CODA CAI5 CODA 4 0 0 0 2 0.2433E+01 31 39 CAI4 CODA CAI6 CODA 3 0 0 0 3 0.3555E+01 32 40 CAI4 CODA CAI6 CODA 4 0 0 0 3 0.3555E+01 31 43 CAI4 CODA HPI1 CODA 3 0 0 0 2 0.2078E+01 32 44 CAI4 CODA HPI1 CODA 4 0 0 0 2 0.2078E+01 31 47 CAI4 CODA HPI2 CODA 3 0 0 0 4 0.3702E+01 32 48 CAI4 CODA HPI2 CODA 4 0 0 0 4 0.3702E+01 31 51 CAI4 CODA HYI3 CODA 3 0 0 0 1 0.1081E+01 32 52 CAI4 CODA HYI3 CODA 4 0 0 0 1 0.1081E+01 31 55 CAI4 CODA HYI4 CODA 3 0 0 0 4 0.4576E+01 32 56 CAI4 CODA HYI4 CODA 4 0 0 0 4 0.4576E+01 33 37 CAR5 CODA CAR6 CODA 1 0 0 0 1 0.1222E+01 34 38 CAR5 CODA CAR6 CODA 2 0 0 0 1 0.1222E+01 33 41 CAR5 CODA HPD1 CODA 1 0 0 0 4 0.4509E+01 34 42 CAR5 CODA HPD1 CODA 2 0 0 0 4 0.4509E+01 33 45 CAR5 CODA HPD2 CODA 1 0 0 0 4 0.4533E+01 34 46 CAR5 CODA HPD2 CODA 2 0 0 0 4 0.4533E+01 33 49 CAR5 CODA HYD3 CODA 1 0 0 0 3 0.2698E+01 34 50 CAR5 CODA HYD3 CODA 2 0 0 0 3 0.2698E+01 33 53 CAR5 CODA HYD4 CODA 1 0 0 0 2 0.2285E+01 34 54 CAR5 CODA HYD4 CODA 2 0 0 0 2 0.2285E+01 35 39 CAI5 CODA CAI6 CODA 3 0 0 0 1 0.1222E+01 36 40 CAI5 CODA CAI6 CODA 4 0 0 0 1 0.1222E+01 35 43 CAI5 CODA HPI1 CODA 3 0 0 0 4 0.4509E+01 36 44 CAI5 CODA HPI1 CODA 4 0 0 0 4 0.4509E+01 35 47 CAI5 CODA HPI2 CODA 3 0 0 0 4 0.4533E+01 36 48 CAI5 CODA HPI2 CODA 4 0 0 0 4 0.4533E+01 35 51 CAI5 CODA HYI3 CODA 3 0 0 0 3 0.2698E+01 36 52 CAI5 CODA HYI3 CODA 4 0 0 0 3 0.2698E+01 35 55 CAI5 CODA HYI4 CODA 3 0 0 0 2 0.2285E+01 36 56 CAI5 CODA HYI4 CODA 4 0 0 0 2 0.2285E+01 37 41 CAR6 CODA HPD1 CODA 1 0 0 0 5 0.5626E+01 38 42 CAR6 CODA HPD1 CODA 2 0 0 0 5 0.5626E+01 37 45 CAR6 CODA HPD2 CODA 1 0 0 0 5 0.5657E+01 38 46 CAR6 CODA HPD2 CODA 2 0 0 0 5 0.5657E+01 37 49 CAR6 CODA HYD3 CODA 1 0 0 0 4 0.3581E+01 38 50 CAR6 CODA HYD3 CODA 2 0 0 0 4 0.3581E+01 37 53 CAR6 CODA HYD4 CODA 1 0 0 0 1 0.1063E+01 38 54 CAR6 CODA HYD4 CODA 2 0 0 0 1 0.1063E+01 39 43 CAI6 CODA HPI1 CODA 3 0 0 0 5 0.5626E+01 40 44 CAI6 CODA HPI1 CODA 4 0 0 0 5 0.5626E+01 39 47 CAI6 CODA HPI2 CODA 3 0 0 0 5 0.5657E+01 40 48 CAI6 CODA HPI2 CODA 4 0 0 0 5 0.5657E+01 39 51 CAI6 CODA HYI3 CODA 3 0 0 0 4 0.3581E+01 40 52 CAI6 CODA HYI3 CODA 4 0 0 0 4 0.3581E+01 39 55 CAI6 CODA HYI4 CODA 3 0 0 0 1 0.1063E+01 40 56 CAI6 CODA HYI4 CODA 4 0 0 0 1 0.1063E+01 41 45 HPD1 CODA HPD2 CODA 1 0 0 0 4 0.4036E+01 42 46 HPD1 CODA HPD2 CODA 2 0 0 0 4 0.4036E+01 41 49 HPD1 CODA HYD3 CODA 1 0 0 0 3 0.2366E+01 42 50 HPD1 CODA HYD3 CODA 2 0 0 0 3 0.2366E+01 41 53 HPD1 CODA HYD4 CODA 1 0 0 0 6 0.6632E+01 42 54 HPD1 CODA HYD4 CODA 2 0 0 0 6 0.6632E+01 43 47 HPI1 CODA HPI2 CODA 3 0 0 0 4 0.4036E+01 44 48 HPI1 CODA HPI2 CODA 4 0 0 0 4 0.4036E+01 43 51 HPI1 CODA HYI3 CODA 3 0 0 0 3 0.2366E+01 44 52 HPI1 CODA HYI3 CODA 4 0 0 0 3 0.2366E+01 43 55 HPI1 CODA HYI4 CODA 3 0 0 0 6 0.6632E+01 44 56 HPI1 CODA HYI4 CODA 4 0 0 0 6 0.6632E+01 45 49 HPD2 CODA HYD3 CODA 1 0 0 0 5 0.4780E+01 46 50 HPD2 CODA HYD3 CODA 2 0 0 0 5 0.4780E+01 45 53 HPD2 CODA HYD4 CODA 1 0 0 0 6 0.6657E+01 46 54 HPD2 CODA HYD4 CODA 2 0 0 0 6 0.6657E+01 47 51 HPI2 CODA HYI3 CODA 3 0 0 0 5 0.4780E+01 48 52 HPI2 CODA HYI3 CODA 4 0 0 0 5 0.4780E+01 47 55 HPI2 CODA HYI4 CODA 3 0 0 0 6 0.6657E+01 48 56 HPI2 CODA HYI4 CODA 4 0 0 0 6 0.6657E+01 49 53 HYD3 CODA HYD4 CODA 1 0 0 0 5 0.4486E+01 50 54 HYD3 CODA HYD4 CODA 2 0 0 0 5 0.4486E+01 51 55 HYI3 CODA HYI4 CODA 3 0 0 0 5 0.4486E+01 52 56 HYI3 CODA HYI4 CODA 4 0 0 0 5 0.4486E+01 Local axis set for molecule: 1 x=> 0.332895 0.713739 0.616244 y=> -0.291528 -0.543602 0.787088 z=> 0.896768 -0.441670 0.027113 QUARTERNION PARAMETERS 0.45177567E+00 0.67996042E+00 0.15523389E+00 0.55628680E+00 Local axis set for molecule: 2 x=> -0.332895 0.713739 -0.616244 y=> 0.291528 -0.543602 -0.787088 z=> -0.896768 -0.441670 -0.027113 QUARTERNION PARAMETERS 0.15523389E+00 -0.55628680E+00 -0.45177567E+00 0.67996042E+00 Local axis set for molecule: 3 x=> -0.332895 -0.713739 -0.616244 y=> 0.291528 0.543602 -0.787088 z=> 0.896768 -0.441670 0.027113 QUARTERNION PARAMETERS 0.55628680E+00 -0.15523389E+00 0.67996042E+00 -0.45177567E+00 Local axis set for molecule: 4 x=> 0.332895 -0.713739 0.616244 y=> -0.291528 0.543602 0.787088 z=> -0.896768 -0.441670 -0.027113 QUARTERNION PARAMETERS 0.67996042E+00 0.45177567E+00 -0.55628680E+00 -0.15523389E+00 Atom positions in local axis system for molecule 1 basis No. Species x y z (Angstroms) Mass 1 OXY1 -3.126530 -0.292796 0.000018 15.999400 5 OXY2 0.783027 2.123475 0.000046 15.999400 9 NIT1 -1.124482 -1.425220 0.000004 14.006740 13 NIT2 -1.137602 0.879068 0.000003 14.006740 17 CAR1 -1.903748 -0.274322 0.000005 12.010700 21 CAR2 0.260507 1.016122 0.000048 12.010700 25 CAR3 0.971017 -0.274322 0.000005 12.010700 29 CAR4 0.247210 -1.426516 0.000005 12.010700 33 CAR5 2.393401 -0.280764 -0.000063 12.010700 37 CAR6 3.615633 -0.291007 -0.000095 12.010700 41 HPD1 -1.642719 -2.290387 0.000019 1.007940 45 HPD2 -1.661820 1.745162 0.000009 1.007940 49 HYD3 0.720754 -2.398263 -0.000003 1.007940 53 HYD4 4.678243 -0.284769 -0.000008 1.007940 Atom positions in local axis system for molecule 2 basis No. Species x y z (Angstroms) Mass 2 OXY1 -3.126530 -0.292796 0.000018 15.999400 6 OXY2 0.783027 2.123475 0.000046 15.999400 10 NIT1 -1.124482 -1.425220 0.000004 14.006740 14 NIT2 -1.137602 0.879068 0.000003 14.006740 18 CAR1 -1.903748 -0.274322 0.000005 12.010700 22 CAR2 0.260507 1.016122 0.000048 12.010700 26 CAR3 0.971017 -0.274322 0.000005 12.010700 30 CAR4 0.247210 -1.426516 0.000005 12.010700 34 CAR5 2.393401 -0.280764 -0.000063 12.010700 38 CAR6 3.615633 -0.291007 -0.000095 12.010700 42 HPD1 -1.642719 -2.290387 0.000019 1.007940 46 HPD2 -1.661820 1.745162 0.000009 1.007940 50 HYD3 0.720754 -2.398263 -0.000003 1.007940 54 HYD4 4.678243 -0.284769 -0.000008 1.007940 Atom positions in local axis system for molecule 3 basis No. Species x y z (Angstroms) Mass 3 OXI1 -3.126530 -0.292796 -0.000018 15.999400 7 OXI2 0.783027 2.123475 -0.000046 15.999400 11 NII1 -1.124482 -1.425220 -0.000004 14.006740 15 NII2 -1.137602 0.879068 -0.000003 14.006740 19 CAI1 -1.903748 -0.274322 -0.000005 12.010700 23 CAI2 0.260507 1.016122 -0.000048 12.010700 27 CAI3 0.971017 -0.274322 -0.000005 12.010700 31 CAI4 0.247210 -1.426516 -0.000005 12.010700 35 CAI5 2.393401 -0.280764 0.000063 12.010700 39 CAI6 3.615633 -0.291007 0.000095 12.010700 43 HPI1 -1.642719 -2.290387 -0.000019 1.007940 47 HPI2 -1.661820 1.745162 -0.000009 1.007940 51 HYI3 0.720754 -2.398263 0.000003 1.007940 55 HYI4 4.678243 -0.284769 0.000008 1.007940 Atom positions in local axis system for molecule 4 basis No. Species x y z (Angstroms) Mass 4 OXI1 -3.126530 -0.292796 -0.000018 15.999400 8 OXI2 0.783027 2.123475 -0.000046 15.999400 12 NII1 -1.124482 -1.425220 -0.000004 14.006740 16 NII2 -1.137602 0.879068 -0.000003 14.006740 20 CAI1 -1.903748 -0.274322 -0.000005 12.010700 24 CAI2 0.260507 1.016122 -0.000048 12.010700 28 CAI3 0.971017 -0.274322 -0.000005 12.010700 32 CAI4 0.247210 -1.426516 -0.000005 12.010700 36 CAI5 2.393401 -0.280764 0.000063 12.010700 40 CAI6 3.615633 -0.291007 0.000095 12.010700 44 HPI1 -1.642719 -2.290387 -0.000019 1.007940 48 HPI2 -1.661820 1.745162 -0.000009 1.007940 52 HYI3 0.720754 -2.398263 0.000003 1.007940 56 HYI4 4.678243 -0.284769 0.000008 1.007940 Molecule No. Centred at Total Mass x y z (Angstroms) 1 3.406441 2.835926 1.087569 136.108240 2 0.308167 9.127576 6.148045 136.108240 3 0.308167 9.747374 -0.328805 136.108240 4 3.406441 3.455724 7.564419 136.108240 Molecule No. Principal axes of inertia 1 0.13326114E-04 -0.16671081E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 0.17715326E-04 0.99657947E+00 0.82639891E-01 -0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 1 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 2 0.13326114E-04 -0.16671082E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 0.17715327E-04 0.99657947E+00 0.82639891E-01 -0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 2 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 3 -0.13326114E-04 0.16671082E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 -0.17715327E-04 0.99657947E+00 0.82639891E-01 0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 3 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 4 -0.13326115E-04 0.16671081E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 -0.17715326E-04 0.99657947E+00 0.82639891E-01 0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 4 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 STAR PLUT Commencing with PLUTO calculation. Will write video frame every 10 cycles Warning - number of formula units per cell = 8 which differs from number of molecules per cell = 4 Start relaxation to zero pressure Maximum number of iterations = 200 Maximum relaxation of a coordinate per cycle (Angstroms) = 0.50000000E+00 Maximum rotation of a molecule per cycle (Degrees) = 0.57295780E-01 Maximum number of hessian updates before recalculation = 1000 Iteration will terminate when all displacements are less than 0.77198021E-07 Iteration will also terminate when dot product of gradient and displacement vectors is less than 0.77198021E-11 Contributions to intra-molecular electrostatics (eV per unit cell [kJ/mol]) Z = 8 CHAR-CHAR -134.880261 ( -1626.73269) CHAR-DIPL -24.954467 ( -300.965072) DIPL-DIPL -4.22237379 ( -50.9242304) QUAD-CHAR -8.29606163 ( -100.055224) QUAD-DIPL 32.2820276 ( 389.339621) OCTO-CHAR -30.032564 ( -362.20981) QUAD-QUAD 45.8986372 ( 553.56368) OCTO-DIPL 7.05001026 ( 85.0271351) HEXA-CHAR -2.42573642 ( -29.2557615) Number of Energy calculations = 364 Molecular dipole moments in local axis systems (eA) Molecule dipole magnitude x y z 1 0.1689604 -0.7941903 0.0000058 0.8119641 2 0.1689604 -0.7941903 0.0000058 0.8119641 3 0.1689604 -0.7941903 -0.0000058 0.8119641 4 0.1689604 -0.7941903 -0.0000058 0.8119641 Dipole per unit cell in global axis system (eA) x y z total dipole 0.0000000 0.0000000 0.0000000 0.0000000 Cutoffs used in original reciprocal sum: 2 7 7 Contributions to inter-molecular electrostatics (eV per unit cell [kJ/mol]) Z = 8 CHAR-CHAR 0. ( 0.) CHAR-DIPL 0. ( 0.) DIPL-DIPL 0. ( 0.) QUAD-CHAR 0.557058508 ( 6.71844257) QUAD-DIPL -0.711389443 ( -8.57976147) OCTO-CHAR 0.37780537 ( 4.55654773) QUAD-QUAD 0.040748001 ( 0.491444078) OCTO-DIPL 0.0336858967 ( 0.406271082) HEXA-CHAR -0.109872111 ( -1.32512017) Number of atom pairs calculated = 38696 Centralisation of forces (global axes) and torques (global axes) for molecule: 1 Basis No. Species force (eV per Angstrom) x y z magnitude 1 OXY1 -0.394592677759E+01 -0.824757156964E+01 -0.772065468811E+01 0.119666738797E+02 5 OXY2 -0.112950075938E+01 -0.193573040470E+01 0.115027248934E+02 0.117190231734E+02 9 NIT1 0.577640748275E+00 0.137232330676E+01 -0.253628752073E+00 0.151038658502E+01 13 NIT2 -0.203946333315E+00 -0.429368329908E+00 0.974486395942E+00 0.108423936724E+01 17 CAR1 0.328436206870E+01 0.708870578971E+01 0.667457257640E+01 0.102755390637E+02 21 CAR2 0.121076929971E+01 0.217385753850E+01 -0.106851787506E+02 0.109710830744E+02 25 CAR3 -0.712093222635E+00 -0.150181463248E+01 -0.188909840463E+01 0.251619091693E+01 29 CAR4 0.110806531812E-01 -0.209792412808E-01 -0.499593577962E-01 0.553068428953E-01 33 CAR5 -0.285434780339E+00 -0.847360432962E+00 0.216092429608E+00 0.919885131585E+00 37 CAR6 0.426431838797E+00 0.100247156696E+01 0.163592560138E+00 0.110161512401E+01 41 HPD1 0.181377261638E+00 0.628072578432E-01 -0.114960749685E+01 0.116552128230E+01 45 HPD2 -0.354766642213E+00 -0.633968617805E+00 0.190885736816E+00 0.751141094142E+00 49 HYD3 0.235488172007E-01 0.979928732303E-01 0.433856991414E+00 0.445408844764E+00 53 HYD4 0.854500942382E+00 0.178299713624E+01 0.156556415631E+01 0.252195197731E+01 Central force -0.694795468200E-04 -0.232418138546E-04 0.429579402953E-04 0.849292291968E-04 Central torque -0.336063383607E-03 0.161118171638E-03 0.222756260760E-04 0.373354880175E-03 (eV per radian) [ 0.168498513472E-04 0.279205104533E-04 -0.371927942155E-03 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 2 Basis No. Species force (eV per Angstrom) x y z magnitude 2 OXY1 0.394592677758E+01 -0.824757156963E+01 0.772065468809E+01 0.119666738797E+02 6 OXY2 0.112950075937E+01 -0.193573040470E+01 -0.115027248934E+02 0.117190231734E+02 10 NIT1 -0.577640748274E+00 0.137232330676E+01 0.253628752072E+00 0.151038658502E+01 14 NIT2 0.203946333311E+00 -0.429368329911E+00 -0.974486395940E+00 0.108423936724E+01 18 CAR1 -0.328436206869E+01 0.708870578971E+01 -0.667457257638E+01 0.102755390636E+02 22 CAR2 -0.121076929971E+01 0.217385753850E+01 0.106851787506E+02 0.109710830744E+02 26 CAR3 0.712093222638E+00 -0.150181463248E+01 0.188909840463E+01 0.251619091693E+01 30 CAR4 -0.110806531810E-01 -0.209792412809E-01 0.499593577963E-01 0.553068428954E-01 34 CAR5 0.285434780341E+00 -0.847360432972E+00 -0.216092429602E+00 0.919885131593E+00 38 CAR6 -0.426431838816E+00 0.100247156697E+01 -0.163592560147E+00 0.110161512403E+01 42 HPD1 -0.181377261639E+00 0.628072578429E-01 0.114960749685E+01 0.116552128230E+01 46 HPD2 0.354766642214E+00 -0.633968617802E+00 -0.190885736815E+00 0.751141094139E+00 50 HYD3 -0.235488172009E-01 0.979928732304E-01 -0.433856991414E+00 0.445408844764E+00 54 HYD4 -0.854500942368E+00 0.178299713623E+01 -0.156556415630E+01 0.252195197730E+01 Central force 0.694795462766E-04 -0.232418144210E-04 -0.429579400285E-04 0.849292287724E-04 Central torque 0.336063383381E-03 0.161118172944E-03 -0.222756236932E-04 0.373354880392E-03 (eV per radian) [ 0.168498508860E-04 0.279205078025E-04 -0.371927942594E-03 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 3 Basis No. Species force (eV per Angstrom) x y z magnitude 3 OXI1 0.394592677759E+01 0.824757156964E+01 0.772065468811E+01 0.119666738797E+02 7 OXI2 0.112950075937E+01 0.193573040470E+01 -0.115027248934E+02 0.117190231734E+02 11 NII1 -0.577640748273E+00 -0.137232330676E+01 0.253628752073E+00 0.151038658502E+01 15 NII2 0.203946333311E+00 0.429368329910E+00 -0.974486395939E+00 0.108423936724E+01 19 CAI1 -0.328436206870E+01 -0.708870578971E+01 -0.667457257640E+01 0.102755390637E+02 23 CAI2 -0.121076929971E+01 -0.217385753850E+01 0.106851787506E+02 0.109710830744E+02 27 CAI3 0.712093222638E+00 0.150181463248E+01 0.188909840463E+01 0.251619091693E+01 31 CAI4 -0.110806531811E-01 0.209792412809E-01 0.499593577962E-01 0.553068428953E-01 35 CAI5 0.285434780338E+00 0.847360432969E+00 -0.216092429607E+00 0.919885131591E+00 39 CAI6 -0.426431838808E+00 -0.100247156697E+01 -0.163592560134E+00 0.110161512402E+01 43 HPI1 -0.181377261639E+00 -0.628072578428E-01 0.114960749685E+01 0.116552128230E+01 47 HPI2 0.354766642214E+00 0.633968617803E+00 -0.190885736815E+00 0.751141094140E+00 51 HYI3 -0.235488172008E-01 -0.979928732303E-01 -0.433856991414E+00 0.445408844764E+00 55 HYI4 -0.854500942373E+00 -0.178299713623E+01 -0.156556415631E+01 0.252195197731E+01 Central force 0.694795469746E-04 0.232418151422E-04 -0.429579399445E-04 0.849292294983E-04 Central torque -0.336063384301E-03 0.161118172374E-03 0.222756237285E-04 0.373354880977E-03 (eV per radian) [ -0.168498501948E-04 -0.279205084083E-04 -0.371927943166E-03 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 4 Basis No. Species force (eV per Angstrom) x y z magnitude 4 OXI1 -0.394592677758E+01 0.824757156963E+01 -0.772065468809E+01 0.119666738797E+02 8 OXI2 -0.112950075938E+01 0.193573040470E+01 0.115027248934E+02 0.117190231734E+02 12 NII1 0.577640748275E+00 -0.137232330676E+01 -0.253628752072E+00 0.151038658503E+01 16 NII2 -0.203946333316E+00 0.429368329909E+00 0.974486395941E+00 0.108423936724E+01 20 CAI1 0.328436206869E+01 -0.708870578971E+01 0.667457257638E+01 0.102755390637E+02 24 CAI2 0.121076929971E+01 -0.217385753850E+01 -0.106851787506E+02 0.109710830744E+02 28 CAI3 -0.712093222631E+00 0.150181463248E+01 -0.188909840463E+01 0.251619091692E+01 32 CAI4 0.110806531810E-01 0.209792412818E-01 -0.499593577959E-01 0.553068428954E-01 36 CAI5 -0.285434780347E+00 0.847360432966E+00 0.216092429597E+00 0.919885131588E+00 40 CAI6 0.426431838806E+00 -0.100247156697E+01 0.163592560153E+00 0.110161512402E+01 44 HPI1 0.181377261637E+00 -0.628072578420E-01 -0.114960749685E+01 0.116552128230E+01 48 HPI2 -0.354766642213E+00 0.633968617804E+00 0.190885736816E+00 0.751141094141E+00 52 HYI3 0.235488172009E-01 -0.979928732305E-01 0.433856991414E+00 0.445408844764E+00 56 HYI4 0.854500942377E+00 -0.178299713623E+01 0.156556415630E+01 0.252195197731E+01 Central force -0.694795464183E-04 0.232418131524E-04 0.429579396786E-04 0.849292283642E-04 Central torque 0.336063382799E-03 0.161118171484E-03 -0.222756271100E-04 0.373354879443E-03 (eV per radian) [ -0.168498521433E-04 -0.279205111154E-04 -0.371927941335E-03 ] Strain derivatives for matrix deformation of form: / | | E 1/2 E 1/2 E | | 1 6 5 | | | R => R + | 1/2 E E 1/2 E | R | 6 2 4 | | | | 1/2 E 1/2 E E | | 5 4 3/ dU/dE dU/dE dU/dE dU/dE dU/dE dU/dE 1 2 3 4 5 6 0.0000 -0.0016 -0.0018 0.0000 -0.0002 0.0000 [ 0.00 -0.15 -0.18 0.00 -0.02 0.00 ] Units for strain derivatives : eV [kJ/mol]. Contributions to lattice energy (eV per unit cell [kJ/mol]) Z = 8 Ewald summed charge-charge energy.......= -0.137503775740E+03[ -0.165837377507E+04 ] Intra-molecular charge-charge energy....= -0.134880260918E+03[ -0.162673269354E+04 ] Inter-molecular charge-charge energy....= -0.262351482148E+01[ -0.316410815270E+02 ] Total charge-dipole energy= -0.166134742607E+01[ -0.200367952651E+02 ] Total dipole-dipole energy= 0.119333591046E+01[ 0.143923100883E+02 ] Total charge-dipole+dipole-dipole energy= -0.468011515604E+00[ -0.564448517673E+01 ] Higher multipole interaction energy.....= 0.188036221390E+00[ 0.226782382258E+01 ] Total isotropic short range energy......= -0.182855424913E+01[ -0.220534046918E+02 ] Total anisotropic short range energy....= 0.000000000000E+00[ 0.000000000000E+00 ] Total lattice energy....................= -0.473204436482E+01[ -0.570711475730E+02 ] GD1 = -0.5663E-07 ALPHA= 1.00000 ALPHA2= 1.00000 MINIMISATION SET-UP. GD1 = -0.5663E-07 Lattice energy = -8.51368218 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.5663E-07 GD2= 0.3450E-07 LINEAR INTERPOLATION ALPHA= -0.3786E+00 ALPHA2= 0.6214E+00 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.5663E-07 GD2 = 0.3450E-07 GD3 = 0.3450E-07 GD4 = -0.5663E-07 Lattice energy = -8.51368219 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.5663E-07 GD2= 0.4386E-11 CHANGE DIRECTION GD1 = -0.8545E-08 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.85E-08 GD2= 0.00E+00 IKIND= 0 DELMAX= 0.1723366E-04 IN COMPONENT 5 Lattice energy = -8.51368221 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.8545E-08 GD2= -0.3390E-08 LINEAR EXTRAPOLATION ALPHA= 0.6575E+00 ALPHA2= 0.1657E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.8545E-08 GD2 = -0.3390E-08 GD3 = -0.3390E-08 GD4 = -0.8545E-08 Lattice energy = -8.51368221 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.8545E-08 GD2= 0.1394E-13 CHANGE DIRECTION GD1 = -0.4257E-08 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.43E-08 GD2= 0.00E+00 IKIND= 0 DELMAX= 0.1771449E-04 IN COMPONENT 5 Lattice energy = -8.51368221 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.4257E-08 GD2= -0.2281E-08 LINEAR EXTRAPOLATION ALPHA= 0.1155E+01 ALPHA2= 0.2155E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.4257E-08 GD2 = -0.2281E-08 GD3 = -0.2281E-08 GD4 = -0.4257E-08 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.4257E-08 GD2= 0.7357E-14 CHANGE DIRECTION GD1 = -0.1364E-08 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.14E-08 GD2= 0.00E+00 IKIND= 1 DELMAX= 0.7372053E-05 IN COMPONENT 10 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.1364E-08 GD2= -0.3930E-09 LINEAR EXTRAPOLATION ALPHA= 0.4045E+00 ALPHA2= 0.1405E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.1364E-08 GD2 = -0.3930E-09 GD3 = -0.3930E-09 GD4 = -0.1364E-08 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.1364E-08 GD2= -0.9408E-15 CHANGE DIRECTION GD1 = -0.5038E-09 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.50E-09 GD2= 0.00E+00 IKIND= 0 DELMAX= 0.4455570E-05 IN COMPONENT 6 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.5038E-09 GD2= -0.2787E-09 LINEAR EXTRAPOLATION ALPHA= 0.1239E+01 ALPHA2= 0.2239E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.5038E-09 GD2 = -0.2787E-09 GD3 = -0.2787E-09 GD4 = -0.5038E-09 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.5038E-09 GD2= -0.8638E-15 CHANGE DIRECTION GD1 = -0.2798E-09 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.28E-09 GD2= 0.00E+00 IKIND= 0 DELMAX= 0.2076785E-05 IN COMPONENT 5 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.2798E-09 GD2= -0.2038E-09 LINEAR EXTRAPOLATION ALPHA= 0.2684E+01 ALPHA2= 0.3684E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.2798E-09 GD2 = -0.2038E-09 GD3 = -0.2038E-09 GD4 = -0.2798E-09 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.2798E-09 GD2= -0.4437E-14 CHANGE DIRECTION GD1 = -0.2513E-09 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.25E-09 GD2= 0.00E+00 IKIND= 1 DELMAX= 0.2960392E-05 IN COMPONENT 6 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.2513E-09 GD2= -0.1701E-10 CHANGE DIRECTION GD1 = -0.1895E-10 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.19E-10 GD2= 0.00E+00 IKIND= 0 DELMAX= 0.5269441E-06 IN COMPONENT 10 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.1895E-10 GD2= -0.7817E-11 LINEAR EXTRAPOLATION ALPHA= 0.7024E+00 ALPHA2= 0.1702E+01 ALPHA3= 0.1000E+01 ALPHA4= 0.0000E+00 GD1 = -0.1895E-10 GD2 = -0.7817E-11 GD3 = -0.7817E-11 GD4 = -0.1895E-10 Lattice energy = -8.51368222 EV. (Short range cutoff = 1.158 lattice units) GD1= -0.1895E-10 GD2= 0.3022E-16 CHANGE DIRECTION GD1 = -0.3157E-11 ALPHA= 1.00000 ALPHA2= 1.00000 HESSIAN UPDATE COMPLETE ... GD1= -0.32E-11 GD2= 0.00E+00 IKIND= 1 DELMAX= 0.1638228E-06 IN COMPONENT 10 VALID MINIMISATION - GRADIENT TEST SATISFIED THIS PROBABLY INDICATES A MINIMUM WITH ZERO CURVATURE On returning from minimiser proposed alterations are: Molecular translations (Angstroms) Molecule No. x y z magnitude 1 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 All will be scaled by a factor of 1.000000 Molecular rotations: Molecule No. Global [local] rotation axis magnitude x y z (Degrees) 1 -0.587374 -0.557883 0.586309 0.000007 [ -0.232392 0.935974 -0.264473 ] 2 0.587374 -0.557883 -0.586309 0.000007 [ -0.232392 0.935974 -0.264473 ] 3 -0.587374 -0.557883 0.586309 0.000007 [ 0.232392 -0.935974 -0.264473 ] 4 0.587374 -0.557883 -0.586309 0.000007 [ 0.232392 -0.935974 -0.264473 ] All will be scaled by a factor of 1.000000 Strain matrix to be applied: E E E E E E 1 2 3 4 5 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Coordinates dumped Cutoffs used in original reciprocal sum: 2 7 7 Contributions to inter-molecular electrostatics (eV per unit cell [kJ/mol]) Z = 8 CHAR-CHAR 0. ( 0.) CHAR-DIPL 0. ( 0.) DIPL-DIPL 0. ( 0.) QUAD-CHAR 0.557052264 ( 6.71836727) QUAD-DIPL -0.71127552 ( -8.57838749) OCTO-CHAR 0.377779389 ( 4.55623439) QUAD-QUAD 0.0407158254 ( 0.491056022) OCTO-DIPL 0.0337138721 ( 0.406608481) HEXA-CHAR -0.109865837 ( -1.32504451) Number of atom pairs calculated = 38696 Cutoffs used in original reciprocal sum: 2 7 7 Contributions to inter-molecular electrostatics (eV per unit cell [kJ/mol]) Z = 8 CHAR-CHAR 0. ( 0.) CHAR-DIPL 0. ( 0.) DIPL-DIPL 0. ( 0.) QUAD-CHAR 0.557052264 ( 6.71836727) QUAD-DIPL -0.71127552 ( -8.57838749) OCTO-CHAR 0.377779389 ( 4.55623439) QUAD-QUAD 0.0407158254 ( 0.491056022) OCTO-DIPL 0.0337138721 ( 0.406608481) HEXA-CHAR -0.109865837 ( -1.32504451) Number of atom pairs calculated = 38696 initial gradients -3.78572759E-06 -9.70036282E-06 -1.06343163E-06 3.78572122E-06 -9.70036952E-06 1.06343475E-06 3.7857292E-06 9.70037781E-06 1.06343526E-06 -3.78572295E-06 9.70035491E-06 -1.06343881E-06 -2.09707187E-07 4.42857332E-07 -2.43132892E-07 2.09706987E-07 4.428585E-07 2.43135035E-07 -2.09707832E-07 4.42857981E-07 -2.43134987E-07 2.0970649E-07 4.42857206E-07 2.43131962E-07 ICTRL2 = 2 WSTIFF Calculated Numerically and from Updating 0.236028100056E+03 0.236028100125E+03 0.567142790935E+03 0.567142791719E+03 0.514735220925E+03 0.514735221550E+03 0.236028100130E+03 0.236028100125E+03 0.567142790894E+03 0.567142791719E+03 0.514735221094E+03 0.514735221550E+03 0.236028100094E+03 0.236028100125E+03 0.567142790930E+03 0.567142791719E+03 0.514735220928E+03 0.514735221550E+03 0.236028100163E+03 0.236028100125E+03 0.567142790900E+03 0.567142791719E+03 0.514735220776E+03 0.514735221550E+03 0.297139760697E+02 0.246167173858E+02 0.113792756407E+02 0.108145675384E+02 0.363503705018E+01 0.884645925319E+01 0.297139760605E+02 0.246167173858E+02 0.113792756273E+02 0.108145675384E+02 0.363503704245E+01 0.884645925320E+01 0.297139759963E+02 0.246167173858E+02 0.113792756289E+02 0.108145675384E+02 0.363503704948E+01 0.884645925320E+01 0.297139760413E+02 0.246167173858E+02 0.113792756361E+02 0.108145675384E+02 0.363503704230E+01 0.884645925320E+01 0.000000000000E+00 0.832180123284E+02 0.000000000000E+00 0.173580338453E+03 0.000000000000E+00 0.207160906344E+03 0.000000000000E+00 0.473790852324E+02 0.000000000000E+00 0.122855565881E+02 0.000000000000E+00 0.529139870250E+02 k=0 phonon eigenvectors For each mode: molecule 1 - Trans(X), Trans(Y), Trans(Z) molecule 2 - Trans(X), Trans(Y), Trans(Z) molecule 3 - Trans(X), Trans(Y), Trans(Z) molecule 4 - Trans(X), Trans(Y), Trans(Z) molecule 1 - Rot(X) , Rot(Y) , Rot(Z) molecule 2 - Rot(X) , Rot(Y) , Rot(Z) molecule 3 - Rot(X) , Rot(Y) , Rot(Z) molecule 4 - Rot(X) , Rot(Y) , Rot(Z) ------------------- 0.17045372E-08 0.40431717E+00 -0.29415578E+00 -0.20064073E-08 0.40431717E+00 -0.29415578E+00 0.25641455E-08 0.40431717E+00 -0.29415578E+00 -0.22622752E-08 0.40431717E+00 -0.29415578E+00 -0.22457881E-08 0.99924722E-09 -0.77713577E-09 0.54967269E-09 -0.30884406E-08 0.64323743E-08 0.28008823E-08 0.28389149E-10 0.20107818E-09 -0.15933796E-08 -0.20509851E-08 0.26817614E-08 0.36480183E+00 -0.20116438E+00 -0.27650048E+00 0.36480183E+00 -0.20116438E+00 -0.27650048E+00 0.36480183E+00 -0.20116438E+00 -0.27650048E+00 0.36480183E+00 -0.20116438E+00 -0.27650048E+00 -0.13656717E-08 0.31049142E-08 -0.40128831E-08 0.23092639E-08 -0.11421952E-08 0.10934174E-08 0.18535322E-08 0.30757762E-08 -0.22759281E-08 -0.26619343E-08 -0.60226384E-09 0.46305635E-09 0.34193512E+00 0.21461714E+00 0.29499129E+00 0.34193512E+00 0.21461714E+00 0.29499129E+00 0.34193512E+00 0.21461714E+00 0.29499129E+00 0.34193512E+00 0.21461714E+00 0.29499129E+00 0.10704961E-08 -0.22590119E-08 0.45271232E-08 -0.15867409E-08 -0.95296934E-09 -0.91461112E-09 -0.10255772E-08 -0.19000317E-08 0.25519693E-08 0.23380701E-08 0.68800348E-10 -0.17398649E-08 -0.48173639E+00 0.29770101E-08 -0.21534134E-01 0.48173639E+00 0.32501115E-08 0.21534134E-01 -0.48173639E+00 0.28376969E-08 -0.21534131E-01 0.48173639E+00 0.28439663E-08 0.21534131E-01 -0.28882905E-01 -0.24991184E-01 -0.12652095E+00 -0.28882906E-01 -0.24991185E-01 -0.12652095E+00 0.28882907E-01 -0.24991183E-01 -0.12652095E+00 0.28882906E-01 -0.24991183E-01 -0.12652095E+00 -0.36453341E+00 0.93154873E-01 -0.31652704E+00 0.36453341E+00 0.93154874E-01 0.31652704E+00 0.36453342E+00 -0.93154874E-01 0.31652704E+00 -0.36453342E+00 -0.93154874E-01 -0.31652704E+00 -0.23981013E-01 0.80568466E-01 -0.34377689E-01 -0.23981012E-01 0.80568466E-01 -0.34377691E-01 -0.23981013E-01 -0.80568464E-01 0.34377689E-01 -0.23981013E-01 -0.80568466E-01 0.34377690E-01 0.12558643E+00 0.99846337E-01 0.38905445E-01 0.12558643E+00 -0.99846337E-01 0.38905445E-01 -0.12558643E+00 -0.99846333E-01 -0.38905448E-01 -0.12558642E+00 0.99846336E-01 -0.38905447E-01 -0.14986409E+00 -0.31207465E+00 0.32077296E+00 0.14986409E+00 0.31207466E+00 -0.32077296E+00 -0.14986409E+00 0.31207465E+00 -0.32077296E+00 0.14986409E+00 -0.31207465E+00 0.32077296E+00 0.28448564E+00 -0.14191123E+00 -0.31354317E+00 -0.28448564E+00 -0.14191123E+00 0.31354317E+00 -0.28448564E+00 0.14191123E+00 0.31354318E+00 0.28448564E+00 0.14191123E+00 -0.31354317E+00 -0.15881546E+00 0.13859176E+00 -0.78675135E-01 -0.15881546E+00 0.13859175E+00 -0.78675135E-01 -0.15881546E+00 -0.13859176E+00 0.78675134E-01 -0.15881547E+00 -0.13859175E+00 0.78675133E-01 -0.41448896E+00 0.27323367E+00 0.16674052E-01 -0.41448896E+00 -0.27323368E+00 0.16674059E-01 0.41448896E+00 -0.27323367E+00 -0.16674053E-01 0.41448896E+00 0.27323368E+00 -0.16674057E-01 -0.84378447E-02 -0.52939330E-01 0.19760217E-01 0.84378468E-02 0.52939327E-01 -0.19760210E-01 -0.84378445E-02 0.52939334E-01 -0.19760214E-01 0.84378474E-02 -0.52939324E-01 0.19760207E-01 0.23138192E-08 -0.36870487E+00 -0.94740044E-08 -0.16691456E-08 0.36870485E+00 0.11392750E-07 -0.30893352E-08 -0.36870485E+00 0.10446856E-07 -0.10133436E-08 0.36870487E+00 -0.10326935E-07 -0.89992613E-01 0.23742430E+00 0.22268308E+00 0.89992630E-01 -0.23742433E+00 -0.22268305E+00 0.89992628E-01 0.23742434E+00 0.22268305E+00 -0.89992615E-01 -0.23742430E+00 -0.22268308E+00 -0.18711232E-01 0.15629618E+00 0.18582356E+00 0.18711223E-01 0.15629622E+00 -0.18582356E+00 0.18711229E-01 -0.15629622E+00 -0.18582356E+00 -0.18711219E-01 -0.15629617E+00 0.18582356E+00 -0.13463518E+00 0.30362403E+00 -0.28350804E+00 -0.13463517E+00 0.30362401E+00 -0.28350807E+00 -0.13463517E+00 -0.30362400E+00 0.28350807E+00 -0.13463518E+00 -0.30362403E+00 0.28350805E+00 0.33859637E-01 0.18536711E-08 -0.13905448E+00 -0.33859635E-01 0.14383268E-08 0.13905448E+00 0.33859635E-01 0.62913876E-08 -0.13905448E+00 -0.33859637E-01 0.15522187E-08 0.13905448E+00 0.88728578E-01 0.42193016E+00 -0.20885296E+00 0.88728575E-01 0.42193016E+00 -0.20885296E+00 -0.88728573E-01 0.42193016E+00 -0.20885296E+00 -0.88728574E-01 0.42193016E+00 -0.20885296E+00 0.94990757E-01 0.45733060E-08 0.67203797E-01 -0.94990758E-01 -0.19940455E-09 -0.67203797E-01 0.94990758E-01 0.11537734E-08 0.67203793E-01 -0.94990757E-01 -0.11149294E-08 -0.67203793E-01 0.21334988E+00 -0.21784263E+00 -0.37879655E+00 0.21334987E+00 -0.21784262E+00 -0.37879655E+00 -0.21334988E+00 -0.21784263E+00 -0.37879655E+00 -0.21334987E+00 -0.21784263E+00 -0.37879655E+00 0.17626618E-09 0.10575358E+00 -0.49387714E-08 0.18934318E-08 -0.10575358E+00 -0.56017171E-08 -0.64260864E-09 0.10575358E+00 -0.49451192E-08 -0.88501365E-10 -0.10575358E+00 -0.63236272E-08 0.20312776E+00 -0.15089510E+00 0.41807411E+00 -0.20312776E+00 0.15089510E+00 -0.41807411E+00 -0.20312776E+00 -0.15089510E+00 0.41807411E+00 0.20312776E+00 0.15089510E+00 -0.41807411E+00 0.85788804E-02 0.36765329E-01 -0.40041704E+00 0.85788806E-02 -0.36765329E-01 -0.40041704E+00 -0.85788807E-02 -0.36765334E-01 0.40041704E+00 -0.85788806E-02 0.36765334E-01 0.40041704E+00 -0.28269266E+00 0.75865474E-02 -0.90929670E-01 0.28269266E+00 -0.75865467E-02 0.90929672E-01 -0.28269267E+00 -0.75865508E-02 0.90929670E-01 0.28269267E+00 0.75865522E-02 -0.90929671E-01 0.52971288E-09 -0.30609020E+00 0.95918130E-09 0.57278955E-09 0.30609020E+00 0.22330154E-08 0.77918965E-09 -0.30609020E+00 -0.35544311E-08 0.28985695E-09 0.30609020E+00 -0.39454088E-08 0.38887797E-01 -0.38512476E+00 -0.80470170E-01 -0.38887795E-01 0.38512476E+00 0.80470168E-01 -0.38887791E-01 -0.38512476E+00 -0.80470170E-01 0.38887793E-01 0.38512476E+00 0.80470171E-01 0.77875686E-01 -0.28329222E-08 -0.33357921E+00 -0.77875685E-01 -0.33399001E-08 0.33357921E+00 0.77875686E-01 0.26992214E-08 -0.33357921E+00 -0.77875687E-01 0.20933528E-08 0.33357921E+00 -0.31113454E+00 -0.12231042E+00 -0.14455363E+00 -0.31113454E+00 -0.12231041E+00 -0.14455362E+00 0.31113455E+00 -0.12231041E+00 -0.14455361E+00 0.31113455E+00 -0.12231041E+00 -0.14455362E+00 -0.32382309E-01 -0.44814110E-02 -0.81719730E-02 -0.32382311E-01 0.44814046E-02 -0.81719659E-02 0.32382311E-01 0.44814098E-02 0.81719657E-02 0.32382309E-01 -0.44814030E-02 0.81719705E-02 -0.86180138E-01 0.36454502E+00 0.32946080E+00 0.86180143E-01 -0.36454503E+00 -0.32946082E+00 -0.86180131E-01 -0.36454503E+00 -0.32946081E+00 0.86180146E-01 0.36454503E+00 0.32946082E+00 0.27745261E-01 0.17435583E+00 0.32163314E-01 -0.27745262E-01 0.17435583E+00 -0.32163314E-01 -0.27745259E-01 -0.17435583E+00 -0.32163326E-01 0.27745260E-01 -0.17435583E+00 0.32163326E-01 -0.23272786E+00 0.14255766E+00 0.37856417E+00 -0.23272786E+00 0.14255765E+00 0.37856415E+00 -0.23272785E+00 -0.14255766E+00 -0.37856417E+00 -0.23272785E+00 -0.14255764E+00 -0.37856416E+00 -0.86312428E-01 -0.29325883E+00 0.64372084E-01 0.86312426E-01 -0.29325883E+00 -0.64372086E-01 0.86312428E-01 0.29325883E+00 -0.64372083E-01 -0.86312426E-01 0.29325883E+00 0.64372085E-01 0.18874086E+00 0.31458362E+00 0.13349040E+00 0.18874087E+00 0.31458363E+00 0.13349040E+00 0.18874087E+00 -0.31458362E+00 -0.13349040E+00 0.18874086E+00 -0.31458362E+00 -0.13349040E+00 0.21794996E+00 0.35280095E+00 0.15872324E+00 0.21794996E+00 -0.35280095E+00 0.15872324E+00 -0.21794996E+00 -0.35280095E+00 -0.15872324E+00 -0.21794996E+00 0.35280095E+00 -0.15872324E+00 -0.12211418E+00 0.12968492E+00 -0.14527968E+00 0.12211418E+00 -0.12968492E+00 0.14527968E+00 -0.12211419E+00 -0.12968492E+00 0.14527968E+00 0.12211419E+00 0.12968492E+00 -0.14527968E+00 -0.38177189E-08 -0.95821186E-01 -0.21632594E-08 -0.17352539E-08 0.95821181E-01 -0.17816525E-08 0.39330065E-08 -0.95821172E-01 -0.64466709E-09 0.22061466E-08 0.95821177E-01 0.15091222E-08 0.44623781E+00 0.15013088E+00 -0.13838656E+00 -0.44623781E+00 -0.15013087E+00 0.13838657E+00 -0.44623780E+00 0.15013088E+00 -0.13838657E+00 0.44623781E+00 -0.15013088E+00 0.13838657E+00 -0.41178995E-01 -0.85920925E-09 -0.33824354E+00 0.41178995E-01 -0.92669002E-09 0.33824354E+00 -0.41178994E-01 0.93501253E-09 -0.33824354E+00 0.41178994E-01 0.54545426E-09 0.33824354E+00 0.31459521E+00 -0.94525842E-01 0.16121512E+00 0.31459521E+00 -0.94525841E-01 0.16121512E+00 -0.31459521E+00 -0.94525843E-01 0.16121512E+00 -0.31459521E+00 -0.94525842E-01 0.16121512E+00 0.16617331E+00 0.28346812E+00 -0.10859407E+00 -0.16617331E+00 0.28346812E+00 0.10859407E+00 -0.16617331E+00 -0.28346812E+00 0.10859407E+00 0.16617331E+00 -0.28346812E+00 -0.10859407E+00 0.34101402E+00 0.11326060E+00 0.33482304E-01 0.34101402E+00 0.11326060E+00 0.33482304E-01 0.34101402E+00 -0.11326060E+00 -0.33482303E-01 0.34101402E+00 -0.11326060E+00 -0.33482303E-01 -0.11748428E+00 -0.19883104E+00 0.25022926E+00 -0.11748428E+00 0.19883104E+00 0.25022927E+00 0.11748428E+00 0.19883104E+00 -0.25022926E+00 0.11748428E+00 -0.19883104E+00 -0.25022926E+00 -0.35385806E+00 -0.61665813E-02 -0.93783929E-01 0.35385806E+00 0.61665814E-02 0.93783928E-01 -0.35385806E+00 0.61665812E-02 0.93783928E-01 0.35385806E+00 -0.61665815E-02 -0.93783929E-01 F/c cm-1 --------- -------- -0.241297791933E-04 -0.804882831633E-03 -0.776511711771E-05 -0.259016437888E-03 0.137819310360E-04 0.459715755738E-03 0.105473743995E+01 0.351822555232E+02 0.120300417757E+01 0.401279017579E+02 0.141155296947E+01 0.470843409701E+02 0.155642343232E+01 0.519166996677E+02 0.172354167950E+01 0.574911646028E+02 0.177291012694E+01 0.591379188251E+02 0.178101896957E+01 0.594084007125E+02 0.189584440773E+01 0.632385652190E+02 0.214808793126E+01 0.716525038566E+02 0.231303291798E+01 0.771544766228E+02 0.257347799928E+01 0.858419897927E+02 0.266256091956E+01 0.888134762928E+02 0.280371764736E+01 0.935219581177E+02 0.284073731311E+01 0.947568013031E+02 0.289711559685E+01 0.966373785058E+02 0.327606477596E+01 0.109277763065E+03 0.334378600528E+01 0.111536700222E+03 0.336140434361E+01 0.112124384756E+03 0.369603207150E+01 0.123286364773E+03 0.447205417718E+01 0.149171677060E+03 0.483710908305E+01 0.161348598530E+03 Centralisation of forces (global axes) and torques (global axes) for molecule: 1 Basis No. Species force (eV per Angstrom) x y z magnitude 1 OXY1 -0.394620364695E+01 -0.824713504348E+01 -0.772096525240E+01 0.119666647015E+02 5 OXY2 -0.112906324441E+01 -0.193631058619E+01 0.115026132778E+02 0.117189673058E+02 9 NIT1 0.577652662698E+00 0.137228678420E+01 -0.253533046929E+00 0.151034188934E+01 13 NIT2 -0.203895669423E+00 -0.429389629600E+00 0.974458351191E+00 0.108421306772E+01 17 CAR1 0.328462048397E+01 0.708837707936E+01 0.667481984742E+01 0.102755555246E+02 21 CAR2 0.121037241234E+01 0.217436673395E+01 -0.106851431666E+02 0.109711055305E+02 25 CAR3 -0.712199341789E+00 -0.150171273257E+01 -0.188915012274E+01 0.251619896269E+01 29 CAR4 0.110702152044E-01 -0.209748590891E-01 -0.499524431435E-01 0.552968439831E-01 33 CAR5 -0.285421685942E+00 -0.847346919193E+00 0.216055132951E+00 0.919859859297E+00 37 CAR6 0.426457709926E+00 0.100243011948E+01 0.163632503012E+00 0.110159335457E+01 41 HPD1 0.181326955108E+00 0.628629537702E-01 -0.114956429842E+01 0.116547384862E+01 45 HPD2 -0.354738337915E+00 -0.633952367812E+00 0.190848761110E+00 0.751104614990E+00 49 HYD3 0.235736616758E-01 0.979682261097E-01 0.433866543643E+00 0.445414041701E+00 53 HYD4 0.854568466524E+00 0.178291527274E+01 0.156561165875E+01 0.252194647044E+01 Central force -0.324875451822E-06 -0.832444933270E-06 -0.912592952767E-07 0.898240995000E-06 Central torque -0.233117397022E-06 0.492294756111E-06 -0.270274508912E-06 0.608067560273E-06 (eV per radian) [ 0.107183641031E-06 -0.412404297406E-06 -0.433797787492E-06 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 2 Basis No. Species force (eV per Angstrom) x y z magnitude 2 OXY1 0.394620002178E+01 -0.824712972992E+01 0.772096880333E+01 0.119666621351E+02 6 OXY2 0.112906282815E+01 -0.193631035684E+01 -0.115026133175E+02 0.117189672668E+02 10 NIT1 -0.577652795273E+00 0.137228651070E+01 0.253533269829E+00 0.151034172896E+01 14 NIT2 0.203893627379E+00 -0.429385921676E+00 -0.974456792937E+00 0.108420981471E+01 18 CAR1 -0.328462125324E+01 0.708837887642E+01 -0.667482156390E+01 0.102755581251E+02 22 CAR2 -0.121037160682E+01 0.217436676401E+01 0.106851432856E+02 0.109711055635E+02 26 CAR3 0.712199506671E+00 -0.150171281311E+01 0.188915024241E+01 0.251619914727E+01 30 CAR4 -0.110705664616E-01 -0.209749418370E-01 0.499524004007E-01 0.552969070803E-01 34 CAR5 0.285421150317E+00 -0.847347029973E+00 -0.216055490544E+00 0.919859879138E+00 38 CAR6 -0.426457790485E+00 0.100243011696E+01 -0.163632294788E+00 0.110159335253E+01 42 HPD1 -0.181326825418E+00 0.628631924963E-01 0.114956431589E+01 0.116547385855E+01 46 HPD2 0.354735580588E+00 -0.633948423657E+00 -0.190848130080E+00 0.751099823424E+00 50 HYD3 -0.235727700708E-01 0.979679909811E-01 -0.433867098094E+00 0.445414482874E+00 54 HYD4 -0.854567897945E+00 0.178291501321E+01 -0.156561217717E+01 0.252194641613E+01 Central force 0.324874904507E-06 -0.832445507932E-06 0.912595626558E-07 0.898241356780E-06 Central torque 0.233117174952E-06 0.492296054326E-06 0.270276891398E-06 0.608069585152E-06 (eV per radian) [ 0.107183173262E-06 -0.412406943091E-06 -0.433798226190E-06 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 3 Basis No. Species force (eV per Angstrom) x y z magnitude 3 OXI1 0.394620364695E+01 0.824713504348E+01 0.772096525240E+01 0.119666647015E+02 7 OXI2 0.112906324441E+01 0.193631058619E+01 -0.115026132778E+02 0.117189673058E+02 11 NII1 -0.577652662696E+00 -0.137228678420E+01 0.253533046929E+00 0.151034188934E+01 15 NII2 0.203895669419E+00 0.429389629603E+00 -0.974458351188E+00 0.108421306772E+01 19 CAI1 -0.328462048397E+01 -0.708837707936E+01 -0.667481984742E+01 0.102755555246E+02 23 CAI2 -0.121037241234E+01 -0.217436673395E+01 0.106851431666E+02 0.109711055305E+02 27 CAI3 0.712199341793E+00 0.150171273257E+01 0.188915012273E+01 0.251619896269E+01 31 CAI4 -0.110702152043E-01 0.209748590892E-01 0.499524431435E-01 0.552968439831E-01 35 CAI5 0.285421685941E+00 0.847346919200E+00 -0.216055132949E+00 0.919859859303E+00 39 CAI6 -0.426457709937E+00 -0.100243011949E+01 -0.163632503008E+00 0.110159335459E+01 43 HPI1 -0.181326955110E+00 -0.628629537698E-01 0.114956429842E+01 0.116547384862E+01 47 HPI2 0.354738337916E+00 0.633952367810E+00 -0.190848761110E+00 0.751104614988E+00 51 HYI3 -0.235736616759E-01 -0.979682261097E-01 -0.433866543643E+00 0.445414041701E+00 55 HYI4 -0.854568466514E+00 -0.178291527273E+01 -0.156561165876E+01 0.252194647044E+01 Central force 0.324875589265E-06 0.832446219363E-06 0.912596064345E-07 0.898242268210E-06 Central torque -0.233118114439E-06 0.492295478012E-06 -0.270276837551E-06 0.608069454806E-06 (eV per radian) [ -0.107182482351E-06 0.412406313544E-06 -0.433798812693E-06 ] Centralisation of forces (global axes) and torques (global axes) for molecule: 4 Basis No. Species force (eV per Angstrom) x y z magnitude 4 OXI1 -0.394620002178E+01 0.824712972992E+01 -0.772096880333E+01 0.119666621351E+02 8 OXI2 -0.112906282815E+01 0.193631035683E+01 0.115026133175E+02 0.117189672668E+02 12 NII1 0.577652795274E+00 -0.137228651070E+01 -0.253533269829E+00 0.151034172896E+01 16 NII2 -0.203893627385E+00 0.429385921674E+00 0.974456792938E+00 0.108420981471E+01 20 CAI1 0.328462125324E+01 -0.708837887642E+01 0.667482156390E+01 0.102755581251E+02 24 CAI2 0.121037160683E+01 -0.217436676400E+01 -0.106851432856E+02 0.109711055635E+02 28 CAI3 -0.712199506665E+00 0.150171281311E+01 -0.188915024240E+01 0.251619914727E+01 32 CAI4 0.110705664616E-01 0.209749418379E-01 -0.499524004003E-01 0.552969070802E-01 36 CAI5 -0.285421150322E+00 0.847347029967E+00 0.216055490539E+00 0.919859879132E+00 40 CAI6 0.426457790475E+00 -0.100243011695E+01 0.163632294794E+00 0.110159335252E+01 44 HPI1 0.181326825416E+00 -0.628631924954E-01 -0.114956431589E+01 0.116547385855E+01 48 HPI2 -0.354735580588E+00 0.633948423659E+00 0.190848130081E+00 0.751099823426E+00 52 HYI3 0.235727700708E-01 -0.979679909812E-01 0.433867098094E+00 0.445414482874E+00 56 HYI4 0.854567897954E+00 -0.178291501321E+01 0.156561217717E+01 0.252194641613E+01 Central force -0.324875052878E-06 0.832444254154E-06 -0.912599109326E-07 0.898240283889E-06 Central torque 0.233116622618E-06 0.492294616761E-06 0.270273474700E-06 0.608066690882E-06 (eV per radian) [ -0.107184436742E-06 0.412403633387E-06 -0.433797003504E-06 ] Strain derivatives for matrix deformation of form: / | | E 1/2 E 1/2 E | | 1 6 5 | | | R => R + | 1/2 E E 1/2 E | R | 6 2 4 | | | | 1/2 E 1/2 E E | | 5 4 3/ dU/dE dU/dE dU/dE dU/dE dU/dE dU/dE 1 2 3 4 5 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 [ 0.00 0.00 0.00 0.00 0.00 0.00 ] Units for strain derivatives : eV [kJ/mol]. Contributions to lattice energy (eV per unit cell [kJ/mol]) Z = 8 Ewald summed charge-charge energy.......= -0.137503657280E+03[ -0.165837234638E+04 ] Intra-molecular charge-charge energy....= -0.134880260918E+03[ -0.162673269354E+04 ] Inter-molecular charge-charge energy....= -0.262339636164E+01[ -0.316396528339E+02 ] Total charge-dipole energy= -0.166131716417E+01[ -0.200364302894E+02 ] Total dipole-dipole energy= 0.119320862168E+01[ 0.143907749132E+02 ] Total charge-dipole+dipole-dipole energy= -0.468108542485E+00[ -0.564565537613E+01 ] Higher multipole interaction energy.....= 0.188119994119E+00[ 0.226883416935E+01 ] Total isotropic short range energy......= -0.182865948977E+01[ -0.220546739539E+02 ] Total anisotropic short range energy....= 0.000000000000E+00[ 0.000000000000E+00 ] Total lattice energy....................= -0.473204439981E+01[ -0.570711479949E+02 ] MECHANICAL PROPERTIES CALCULATIED FROM HESSIAN MATRIX Elastic stiffness tensor (Cij): GPa (10**10 DYNE/CM**2) 13.81010 8.46368 4.37332 0.00000 -0.23377 0.00000 8.46368 17.80071 11.26288 0.00000 0.17736 0.00000 4.37332 11.26288 39.81595 0.00000 0.99192 0.00000 0.00000 0.00000 0.00000 4.78973 0.00000 0.29147 -0.23377 0.17736 0.99192 0.00000 1.30602 0.00000 0.00000 0.00000 0.00000 0.29147 0.00000 5.06401 Born stability criteria satisfied. Lowest eigenvalue of shear submatrix of Cij = 1.30602 GPa Corresponding eigenvector: ( 0.00000, 1.00000, 0.00000) Elastic compliance tensor (Sij): GPa^(-1) (10**-10 CM**2/DYNE) 0.10320 -0.05086 0.00247 0.00000 0.02351 0.00000 -0.05086 0.09353 -0.02072 0.00000 -0.00607 0.00000 0.00247 -0.02072 0.03122 0.00000 -0.02045 0.00000 0.00000 0.00000 0.00000 0.20951 0.00000 -0.01206 0.02351 -0.00607 -0.02045 0.00000 0.78625 0.00000 0.00000 0.00000 0.00000 -0.01206 0.00000 0.19817 Mechanical properties calculated for a microcrystalline aggregate. Bulk modulus from elastic constants (Voigt averaging): 13.29183 GPa Bulk modulus from compliance constants (Reuss averaging): 11.14647 GPa Arithmetic mean: 12.21915 GPa Geometric mean: 12.17198 GPa Shear modulus from elastic constants (Voigt averaging): 5.38708 GPa Shear modulus from compliance constants (Reuss averaging): 3.14462 GPa Arithmetic mean: 4.26585 GPa Geometric mean: 4.11586 GPa Young's modulus from elastic constants (Voigt averaging): 14.23775 GPa Young's modulus from compliance constants (Reuss averaging): 8.62297 GPa Arithmetic mean: 11.43036 GPa Geometric mean: 11.08023 GPa Poisson's ratio from elastic constants (Voigt averaging): 0.32147 GPa Poisson's ratio from compliance constants (Reuss averaging): 0.37107 GPa Arithmetic mean: 0.34627 GPa Geometric mean: 0.34538 GPa Single crystal Young's modulus along optical axes x-component: 9.68996 GPa y-component: 10.69156 GPa z-component: 32.03570 GPa arithmetic mean: 17.47241 GPa EIGENVALUES FOR REPRESENTATION 1 -0.29883833E-07 0.38409284E+01 0.13926319E+02 0.25097923E+02 0.12600170E+03 0.85023316E+03 EIGENVALUES FOR REPRESENTATION 2 -0.15512869E-07 0.73494116E-08 0.41074398E+01 0.11095798E+02 0.23549490E+02 0.42202939E+03 EIGENVALUES FOR REPRESENTATION 3 0.32991684E+01 0.12164754E+02 0.22876939E+02 0.32858911E+02 0.39945066E+02 0.25039129E+03 0.78807793E+03 0.12827230E+04 EIGENVALUES FOR REPRESENTATION 4 0.32926115E+01 0.82112207E+01 0.83302321E+01 0.37349580E+02 0.60840908E+02 0.73014001E+02 0.11939194E+03 0.15460366E+03 0.32775561E+03 0.13310520E+04 On returning from minimiser proposed alterations are: Molecular translations (Angstroms) Molecule No. x y z magnitude 1 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 All will be scaled by a factor of 1.000000 Molecular rotations: Molecule No. Global [local] rotation axis magnitude x y z (Degrees) 1 -0.587374 -0.557883 0.586309 0.000007 [ -0.232392 0.935974 -0.264473 ] 2 0.587374 -0.557883 -0.586309 0.000007 [ -0.232392 0.935974 -0.264473 ] 3 -0.587374 -0.557883 0.586309 0.000007 [ 0.232392 -0.935974 -0.264473 ] 4 0.587374 -0.557883 -0.586309 0.000007 [ 0.232392 -0.935974 -0.264473 ] All will be scaled by a factor of 1.000000 Strain matrix to be applied: E E E E E E 1 2 3 4 5 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Final lattice vectors are 0.286761760033475 0.000000000000000 0.058584777732674 0.000000000000000 0.971403595953335 0.000000000000000 0.000031430285790 0.000000000000000 1.000011881827999 Final basis positions are OXY1 CODA 0.189238627069863 0.058953313195922 0.917445766834105 1 OXY1 CODA 0.097570278392297 0.544655111172540 0.641156833640568 2 OXI1 CODA 0.097554563249402 0.912450282757413 0.141150892726568 3 OXI1 CODA 0.189222911926968 0.426748484780795 0.417439825920105 4 OXY2 CODA 0.235346175330290 0.172950391897636 1.250254991009264 1 OXY2 CODA 0.051462730131870 0.658652189874253 0.308347609465409 2 OXI2 CODA 0.051447014988975 0.798453204055799 -0.191658331448591 3 OXI2 CODA 0.235330460187395 0.312751406079082 0.750249050095264 4 NIT1 CODA 0.266174998310975 0.216785827046566 0.943885697715782 1 NIT1 CODA 0.020633907151185 0.702487625023283 0.614716902758891 2 NII1 CODA 0.020618192008290 0.754617768906769 0.114710961844891 3 NII1 CODA 0.266159283168080 0.268915970930052 0.443879756801783 4 NIT2 CODA 0.213984271897785 0.119356655180922 1.083271074628091 1 NIT2 CODA 0.072824633564275 0.605058453157640 0.475331525846582 2 NII2 CODA 0.072808918421380 0.852046940772413 -0.024674415067418 3 NII2 CODA 0.213968556754890 0.366345142795696 0.583265133714091 4 CAR1 CODA 0.220248571452710 0.125549846953539 0.976741583882574 1 CAR1 CODA 0.066560334009449 0.611251644930257 0.581861016592099 2 CAI1 CODA 0.066544618866554 0.845853748999796 0.081855075678100 3 CAI1 CODA 0.220232856309815 0.360151951023078 0.476735642968574 4 CAR2 CODA 0.246835855685969 0.190634579894520 1.158113104538566 1 CAR2 CODA 0.039973049776191 0.676336377871138 0.400489495936107 2 CAI2 CODA 0.039957334633296 0.780769016058915 -0.099516444977893 3 CAI2 CODA 0.246820140543074 0.295067218082197 0.658107163624566 4 CAR3 CODA 0.294132528011993 0.283940241458949 1.113507255882055 1 CAR3 CODA -0.007323622549834 0.769642039435667 0.445095344592618 2 CAI3 CODA -0.007339337692729 0.687463354494386 -0.054910596321382 3 CAI3 CODA 0.294116812869098 0.201761556517769 0.613501314968055 4 CAR4 CODA 0.301457930381065 0.292416129664843 1.009064564768622 1 CAR4 CODA -0.014649024919005 0.778117927641561 0.549538035706051 2 CAI4 CODA -0.014664740061900 0.678987466288492 0.049532094792051 3 CAI4 CODA 0.301442215238170 0.193285668311874 0.509058623854622 4 CAR5 CODA 0.330829280324537 0.362581793464092 1.180784992274138 1 CAR5 CODA -0.044020374862477 0.848283591440810 0.377817608200535 2 CAI5 CODA -0.044036090005372 0.608821802489243 -0.122188332713465 3 CAI5 CODA 0.330813565181642 0.123120004512525 0.680779051360138 4 CAR6 CODA 0.362470028810862 0.430353815786441 1.238309708078907 1 CAR6 CODA -0.075661123348802 0.916055613763059 0.320292892395866 2 CAI6 CODA -0.075676838491697 0.541049780166894 -0.179713048518134 3 CAI6 CODA 0.362454313667967 0.055347982190277 0.738303767164907 4 HPD1 CODA 0.272325779306283 0.224541510367524 0.866662860069433 1 HPD1 CODA 0.014483126155777 0.710243308344242 0.691939740405240 2 HPI1 CODA 0.014467411012882 0.746862085585811 0.191933799491240 3 HPI1 CODA 0.272310064163388 0.261160287609194 0.366656919155433 4 HPD2 CODA 0.181022132987124 0.054125439025534 1.110955923102873 1 HPD2 CODA 0.105786772475036 0.539827237002252 0.447646677371800 2 HPI2 CODA 0.105771057332141 0.917278156927801 -0.052359263542199 3 HPI2 CODA 0.181006417844229 0.431576358951083 0.610949982188873 4 HYD3 CODA 0.335495068342148 0.359289462749614 0.972549411918426 1 HYD3 CODA -0.048686162880089 0.844991260726332 0.586053188556248 2 HYI3 CODA -0.048701878022984 0.612114133203721 0.086047247642248 3 HYI3 CODA 0.335479353199253 0.126412335227103 0.472543471004426 4 HYD4 CODA 0.389645630499429 0.488635544577074 1.289242113398665 1 HYD4 CODA -0.102836725037269 0.974337342553792 0.269360487076008 2 HYI4 CODA -0.102852440180164 0.482768051376261 -0.230645453837992 3 HYI4 CODA 0.389629915356534 -0.002933746600457 0.789236172484665 4 Final molecular centres of mass Molecule Centre of mass coords 1 0.2629717003 0.2189277377 0.0839675589 2 0.0238057749 0.7046295357 0.4746231598 3 0.0237900598 0.7524758582 -0.0253827811 4 0.2629874154 0.2667740602 0.5839734998 Final molecular axes Axes for molecule 1 0.3329214008 0.7137077449 0.6162666596 -0.2914974200 -0.5436412217 0.7870727261 0.8967678602 -0.4416734958 0.0270541692 Axes for molecule 2 -0.3329214008 0.7137077449 -0.6162666596 0.2914974200 -0.5436412217 -0.7870727261 -0.8967678602 -0.4416734958 -0.0270541692 Axes for molecule 3 -0.3329214008 -0.7137077449 -0.6162666596 0.2914974200 0.5436412217 -0.7870727261 0.8967678602 -0.4416734958 0.0270541692 Axes for molecule 4 0.3329214008 -0.7137077449 0.6162666596 -0.2914974200 0.5436412217 0.7870727261 -0.8967678602 -0.4416734958 -0.0270541692 Number of iterations = 17 Changes in structure during program run (Refer to centered cell) Lattice vectors (Angstroms and Degrees) a b c alpha beta gamma Initial => 3.791310 12.583300 12.953700 90.000000 78.455300 90.000000 Final => 3.791353 12.583271 12.953854 90.000000 78.451692 90.000000 diff.(abs) => 0.000043 -0.000029 0.000154 0.000000 -0.003608 0.000000 diff.(%) => 0.001137 -0.000232 0.001188 0.000000 -0.004598 0.000000 Cell Volume ( Cubic Angstroms ) Cell density ( g/cubic cm) Initial => 605.482112 1.493112 Final => 605.486996 1.493100 diff.(abs) => 0.004884 -0.000012 diff.(%) => 0.000807 -0.000807 Dipole per unit cell in global axis system (eA) x y z total dipole Initial : 0.0000000 0.0000000 0.0000000 0.0000000 Final : 0.0000000 0.0000000 0.0000000 0.0000000 Initial crystalographic positions of molecule centres of mass Molecule a-vectors b-vectors c-vectors 1 0.917039 0.225372 0.030243 2 0.082961 0.725372 0.469757 3 0.082961 0.774628 -0.030243 4 0.917039 0.274628 0.530243 Final crystalographic positions of molecule centres of mass Molecule a-vectors b-vectors c-vectors 1 0.917036 0.225373 0.030243 2 0.082964 0.725373 0.469757 3 0.082964 0.774627 -0.030243 4 0.917036 0.274627 0.530243 Direction cosines between axes before and after program run for molecule 1 new axis old axis || X Y Z // X 1.000000 0.000027 0.000038 Y -.000027 1.000000 0.000044 Z -.000038 -.000044 1.000000 Actual angles between axes (Degrees): new axis old axis || X Y Z // X 0.002696 89.998443 89.997799 Y 90.001557 0.002966 89.997476 Z 90.002201 90.002524 0.003349 Euler (y-convention) angles of new system in old: first rotation about z Phi = -48.909469 first rotation about y Theta= 0.003349 second rotation about z Psi = 48.907912 Equivalent to a single rotation of 0.003693 degrees around the global axis vector: -1.000000 0.000000 0.000000 [local axis {orig. system} vector: -0.332895 0.291528 -0.896768 ] Direction cosines between axes before and after program run for molecule 2 new axis old axis || X Y Z // X 1.000000 0.000027 0.000038 Y -.000027 1.000000 0.000044 Z -.000038 -.000044 1.000000 Actual angles between axes (Degrees): new axis old axis || X Y Z // X 0.002696 89.998443 89.997799 Y 90.001557 0.002966 89.997476 Z 90.002201 90.002524 0.003349 Euler (y-convention) angles of new system in old: first rotation about z Phi = -48.909469 first rotation about y Theta= 0.003349 second rotation about z Psi = 48.907912 Equivalent to a single rotation of 0.003693 degrees around the global axis vector: -1.000000 0.000000 0.000000 [local axis {orig. system} vector: 0.332895 -0.291528 0.896768 ] Direction cosines between axes before and after program run for molecule 3 new axis old axis || X Y Z // X 1.000000 0.000027 -.000038 Y -.000027 1.000000 -.000044 Z 0.000038 0.000044 1.000000 Actual angles between axes (Degrees): new axis old axis || X Y Z // X 0.002696 89.998443 90.002201 Y 90.001557 0.002966 90.002524 Z 89.997799 89.997476 0.003349 Euler (y-convention) angles of new system in old: first rotation about z Phi = 131.090531 first rotation about y Theta= 0.003349 second rotation about z Psi = -131.092088 Equivalent to a single rotation of 0.003693 degrees around the global axis vector: 1.000000 0.000000 0.000000 [local axis {orig. system} vector: -0.332895 0.291528 0.896768 ] Direction cosines between axes before and after program run for molecule 4 new axis old axis || X Y Z // X 1.000000 0.000027 -.000038 Y -.000027 1.000000 -.000044 Z 0.000038 0.000044 1.000000 Actual angles between axes (Degrees): new axis old axis || X Y Z // X 0.002696 89.998443 90.002201 Y 90.001557 0.002966 90.002524 Z 89.997799 89.997476 0.003349 Euler (y-convention) angles of new system in old: first rotation about z Phi = 131.090531 first rotation about y Theta= 0.003349 second rotation about z Psi = -131.092088 Equivalent to a single rotation of 0.003693 degrees around the global axis vector: 1.000000 0.000000 0.000000 [local axis {orig. system} vector: 0.332895 -0.291528 -0.896768 ] Molecular movement including strains (Angstroms) Mol. | Dx | 1 0.000122 2 0.000222 3 0.000028 4 0.000296 RMS Aver. 0.000195 Figure of shame as defined in Acta Cryst. B49 868 1993. in our case RMS values are used to take the place of symmetry independent factors so | |2 | |2 | |2 F = |D THETA | + | 10 Dx | + SUM (d=a,b,c) | 100 Dd | |-------RMS| | | | ------ | | 2 | | d | 2 + SUM (d= alpha,beta,gamma) Dd In this case: F= 0.000023 Terms in order are as follows: 0.000003 0.000004 0.000003 0.000013 Initial crystalographic positions of atoms for molecule 1 No. Label Type a-vectors b-vectors c-vectors 1 OXY1 CODA 0.659830 0.060680 0.878780 5 OXY2 CODA 0.820570 0.178050 1.202170 9 NIT1 CODA 0.928120 0.223160 0.889500 13 NIT2 CODA 0.746100 0.122870 1.039550 17 CAR1 CODA 0.767960 0.129240 0.931740 21 CAR2 CODA 0.860650 0.196250 1.107680 25 CAR3 CODA 1.025590 0.292300 1.053410 29 CAR4 CODA 1.051150 0.301020 0.947470 33 CAR5 CODA 1.153550 0.373260 1.113190 37 CAR6 CODA 1.263880 0.443030 1.164250 41 HPD1 CODA 0.949580 0.231140 0.811020 45 HPD2 CODA 0.631150 0.055720 1.073970 49 HYD3 CODA 1.169850 0.369860 0.904000 53 HYD4 CODA 1.358640 0.503030 1.209630 Initial crystalographic positions of atoms for molecule 2 No. Label Type a-vectors b-vectors c-vectors 2 OXY1 CODA 0.340170 0.560680 0.621220 6 OXY2 CODA 0.179430 0.678050 0.297830 10 NIT1 CODA 0.071880 0.723160 0.610500 14 NIT2 CODA 0.253900 0.622870 0.460450 18 CAR1 CODA 0.232040 0.629240 0.568260 22 CAR2 CODA 0.139350 0.696250 0.392320 26 CAR3 CODA -0.025590 0.792300 0.446590 30 CAR4 CODA -0.051150 0.801020 0.552530 34 CAR5 CODA -0.153550 0.873260 0.386810 38 CAR6 CODA -0.263880 0.943030 0.335750 42 HPD1 CODA 0.050420 0.731140 0.688980 46 HPD2 CODA 0.368850 0.555720 0.426030 50 HYD3 CODA -0.169850 0.869860 0.596000 54 HYD4 CODA -0.358640 1.003030 0.290370 Initial crystalographic positions of atoms for molecule 3 No. Label Type a-vectors b-vectors c-vectors 3 OXI1 CODA 0.340170 0.939320 0.121220 7 OXI2 CODA 0.179430 0.821950 -0.202170 11 NII1 CODA 0.071880 0.776840 0.110500 15 NII2 CODA 0.253900 0.877130 -0.039550 19 CAI1 CODA 0.232040 0.870760 0.068260 23 CAI2 CODA 0.139350 0.803750 -0.107680 27 CAI3 CODA -0.025590 0.707700 -0.053410 31 CAI4 CODA -0.051150 0.698980 0.052530 35 CAI5 CODA -0.153550 0.626740 -0.113190 39 CAI6 CODA -0.263880 0.556970 -0.164250 43 HPI1 CODA 0.050420 0.768860 0.188980 47 HPI2 CODA 0.368850 0.944280 -0.073970 51 HYI3 CODA -0.169850 0.630140 0.096000 55 HYI4 CODA -0.358640 0.496970 -0.209630 Initial crystalographic positions of atoms for molecule 4 No. Label Type a-vectors b-vectors c-vectors 4 OXI1 CODA 0.659830 0.439320 0.378780 8 OXI2 CODA 0.820570 0.321950 0.702170 12 NII1 CODA 0.928120 0.276840 0.389500 16 NII2 CODA 0.746100 0.377130 0.539550 20 CAI1 CODA 0.767960 0.370760 0.431740 24 CAI2 CODA 0.860650 0.303750 0.607680 28 CAI3 CODA 1.025590 0.207700 0.553410 32 CAI4 CODA 1.051150 0.198980 0.447470 36 CAI5 CODA 1.153550 0.126740 0.613190 40 CAI6 CODA 1.263880 0.056970 0.664250 44 HPI1 CODA 0.949580 0.268860 0.311020 48 HPI2 CODA 0.631150 0.444280 0.573970 52 HYI3 CODA 1.169850 0.130140 0.404000 56 HYI4 CODA 1.358640 -0.003030 0.709630 Final crystalographic positions of atoms for molecule 1 No. Label Type a-vectors b-vectors c-vectors 1 OXY1 CODA 0.659820 0.060689 0.878780 5 OXY2 CODA 0.820571 0.178042 1.202168 9 NIT1 CODA 0.928112 0.223168 0.889502 13 NIT2 CODA 0.746095 0.122870 1.039549 17 CAR1 CODA 0.767952 0.129246 0.931740 21 CAR2 CODA 0.860648 0.196247 1.107679 25 CAR3 CODA 1.025588 0.292299 1.053411 29 CAR4 CODA 1.051145 0.301024 0.947472 33 CAR5 CODA 1.153551 0.373256 1.113191 37 CAR6 CODA 1.263883 0.443023 1.164252 41 HPD1 CODA 0.949570 0.231152 0.811023 45 HPD2 CODA 0.631145 0.055719 1.073968 49 HYD3 CODA 1.169844 0.369866 0.904004 53 HYD4 CODA 1.358646 0.503020 1.209632 Final crystalographic positions of atoms for molecule 2 No. Label Type a-vectors b-vectors c-vectors 2 OXY1 CODA 0.340180 0.560689 0.621220 6 OXY2 CODA 0.179429 0.678042 0.297832 10 NIT1 CODA 0.071888 0.723168 0.610498 14 NIT2 CODA 0.253905 0.622870 0.460451 18 CAR1 CODA 0.232048 0.629246 0.568260 22 CAR2 CODA 0.139352 0.696247 0.392321 26 CAR3 CODA -0.025588 0.792299 0.446589 30 CAR4 CODA -0.051145 0.801024 0.552528 34 CAR5 CODA -0.153551 0.873256 0.386809 38 CAR6 CODA -0.263883 0.943023 0.335748 42 HPD1 CODA 0.050430 0.731152 0.688977 46 HPD2 CODA 0.368855 0.555719 0.426032 50 HYD3 CODA -0.169844 0.869866 0.595996 54 HYD4 CODA -0.358646 1.003020 0.290368 Final crystalographic positions of atoms for molecule 3 No. Label Type a-vectors b-vectors c-vectors 3 OXI1 CODA 0.340180 0.939311 0.121220 7 OXI2 CODA 0.179429 0.821958 -0.202168 11 NII1 CODA 0.071888 0.776832 0.110498 15 NII2 CODA 0.253905 0.877130 -0.039549 19 CAI1 CODA 0.232048 0.870754 0.068260 23 CAI2 CODA 0.139352 0.803753 -0.107679 27 CAI3 CODA -0.025588 0.707701 -0.053411 31 CAI4 CODA -0.051145 0.698976 0.052528 35 CAI5 CODA -0.153551 0.626744 -0.113191 39 CAI6 CODA -0.263883 0.556977 -0.164252 43 HPI1 CODA 0.050430 0.768848 0.188977 47 HPI2 CODA 0.368855 0.944281 -0.073968 51 HYI3 CODA -0.169844 0.630134 0.095996 55 HYI4 CODA -0.358646 0.496980 -0.209632 Final crystalographic positions of atoms for molecule 4 No. Label Type a-vectors b-vectors c-vectors 4 OXI1 CODA 0.659820 0.439311 0.378780 8 OXI2 CODA 0.820571 0.321958 0.702168 12 NII1 CODA 0.928112 0.276832 0.389502 16 NII2 CODA 0.746095 0.377130 0.539549 20 CAI1 CODA 0.767952 0.370754 0.431740 24 CAI2 CODA 0.860648 0.303753 0.607679 28 CAI3 CODA 1.025588 0.207701 0.553411 32 CAI4 CODA 1.051145 0.198976 0.447472 36 CAI5 CODA 1.153551 0.126744 0.613191 40 CAI6 CODA 1.263883 0.056977 0.664252 44 HPI1 CODA 0.949570 0.268848 0.311023 48 HPI2 CODA 0.631145 0.444281 0.573968 52 HYI3 CODA 1.169844 0.130134 0.404004 56 HYI4 CODA 1.358646 -0.003020 0.709632 Sorted displacements for molecule 1 No. Label Type Displacement, including strain (Angstroms) a-vectors b-vectors c-vectors magnitude 53 HYD4 CODA 0.000073 -0.000128 0.000023 0.000676 37 CAR6 CODA 0.000044 -0.000095 0.000020 0.000633 33 CAR5 CODA 0.000012 -0.000058 0.000016 0.000586 5 OXY2 CODA 0.000013 -0.000107 -0.000029 0.000581 21 CAR2 CODA -0.000021 -0.000045 -0.000012 0.000534 25 CAR3 CODA -0.000026 -0.000014 0.000012 0.000534 49 HYD3 CODA -0.000072 0.000082 0.000047 0.000499 29 CAR4 CODA -0.000067 0.000056 0.000029 0.000493 13 NIT2 CODA -0.000061 0.000004 -0.000014 0.000481 45 HPD2 CODA -0.000059 -0.000016 -0.000030 0.000481 9 NIT1 CODA -0.000103 0.000099 0.000025 0.000452 17 CAR1 CODA -0.000103 0.000075 0.000003 0.000440 41 HPD1 CODA -0.000133 0.000150 0.000037 0.000436 1 OXY1 CODA -0.000136 0.000114 -0.000001 0.000407 Sorted displacements for molecule 2 No. Label Type Displacement, including strain (Angstroms) a-vectors b-vectors c-vectors magnitude 42 HPD1 CODA 0.000133 0.000150 -0.000037 0.000353 2 OXY1 CODA 0.000136 0.000114 0.000001 0.000345 10 NIT1 CODA 0.000103 0.000099 -0.000025 0.000301 18 CAR1 CODA 0.000103 0.000075 -0.000003 0.000296 50 HYD3 CODA 0.000072 0.000082 -0.000047 0.000267 30 CAR4 CODA 0.000067 0.000056 -0.000029 0.000251 46 HPD2 CODA 0.000059 -0.000016 0.000030 0.000247 14 NIT2 CODA 0.000061 0.000004 0.000014 0.000242 22 CAR2 CODA 0.000021 -0.000045 0.000012 0.000202 26 CAR3 CODA 0.000026 -0.000014 -0.000012 0.000200 6 OXY2 CODA -0.000013 -0.000107 0.000029 0.000198 54 HYD4 CODA -0.000073 -0.000128 -0.000023 0.000181 34 CAR5 CODA -0.000012 -0.000058 -0.000016 0.000173 38 CAR6 CODA -0.000044 -0.000095 -0.000020 0.000169 Sorted displacements for molecule 3 No. Label Type Displacement, including strain (Angstroms) a-vectors b-vectors c-vectors magnitude 43 HPI1 CODA 0.000133 -0.000150 -0.000037 0.000205 55 HYI4 CODA -0.000073 0.000128 -0.000023 0.000189 3 OXI1 CODA 0.000136 -0.000114 0.000001 0.000181 11 NII1 CODA 0.000103 -0.000099 -0.000025 0.000141 39 CAI6 CODA -0.000044 0.000095 -0.000020 0.000140 19 CAI1 CODA 0.000103 -0.000075 -0.000003 0.000124 51 HYI3 CODA 0.000072 -0.000082 -0.000047 0.000123 7 OXI2 CODA -0.000013 0.000107 0.000029 0.000117 31 CAI4 CODA 0.000067 -0.000056 -0.000029 0.000088 35 CAI5 CODA -0.000012 0.000058 -0.000016 0.000084 47 HPI2 CODA 0.000059 0.000016 0.000030 0.000070 15 NII2 CODA 0.000061 -0.000004 0.000014 0.000053 23 CAI2 CODA 0.000021 0.000045 0.000012 0.000043 27 CAI3 CODA 0.000026 0.000014 -0.000012 0.000027 Sorted displacements for molecule 4 No. Label Type Displacement, including strain (Angstroms) a-vectors b-vectors c-vectors magnitude 56 HYI4 CODA 0.000073 0.000128 0.000023 0.000471 40 CAI6 CODA 0.000044 0.000095 0.000020 0.000427 36 CAI5 CODA 0.000012 0.000058 0.000016 0.000379 8 OXI2 CODA 0.000013 0.000107 -0.000029 0.000368 28 CAI3 CODA -0.000026 0.000014 0.000012 0.000326 24 CAI2 CODA -0.000021 0.000045 -0.000012 0.000321 52 HYI3 CODA -0.000072 -0.000082 0.000047 0.000312 32 CAI4 CODA -0.000067 -0.000056 0.000029 0.000297 44 HPI1 CODA -0.000133 -0.000150 0.000037 0.000272 16 NII2 CODA -0.000061 -0.000004 -0.000014 0.000268 12 NII1 CODA -0.000103 -0.000099 0.000025 0.000265 48 HPI2 CODA -0.000059 0.000016 -0.000030 0.000265 20 CAI1 CODA -0.000103 -0.000075 0.000003 0.000241 4 OXI1 CODA -0.000136 -0.000114 -0.000001 0.000222 STOP directive encountered. execution terminating. Timing information Program segment Time taken (CPU seconds) Time to set things up................... 0.610000 Reciprocal space part of Ewald sum...... 0.000000 Real space part of Ewald sum............ 0.010002 Short range potential calculation....... 0.029999 Higher multipole energy calculation Energy calculation...................... 0.289997 First derivative chain rule............. 0.020000 Second derivative chain rule............ 0.000000 All other program sections.............. 52.329999 Total run time.......................... 53.289997