diff --git a/.gitattributes b/.gitattributes index 2cacd370864..ebe5bbdbf61 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,5 +1,4 @@ # declare HTML, rST and test files as vendored/docs to exclude them when calculating repo languages on GitHub tests/files/**/* linguist-vendored -cmd_line/* linguist-vendored docs/**/* linguist-generated dev_scripts/**/* linguist-vendored diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 24b61d90aac..dd7568b2365 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -44,7 +44,6 @@ jobs: env: PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} - GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files steps: @@ -61,11 +60,6 @@ jobs: - name: Install uv run: micromamba run -n pmg pip install uv - - name: Copy GULP to bin - if: matrix.os == 'ubuntu-latest' - run: | - sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/ - - name: Install ubuntu-only conda dependencies if: matrix.os == 'ubuntu-latest' run: | diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 580c81d9897..74ab228326a 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,4 +1,4 @@ -exclude: ^(docs|tests/files|cmd_line|tasks.py) +exclude: ^(docs|tests/files|tasks.py) ci: autoupdate_schedule: monthly diff --git a/cmd_line/gulp/Libraries/belashchenko.lib b/cmd_line/gulp/Libraries/belashchenko.lib deleted file mode 100644 index 6c367f940ac..00000000000 --- a/cmd_line/gulp/Libraries/belashchenko.lib +++ /dev/null @@ -1,74 +0,0 @@ -# -# Belashchenko EAM potential for Na -# -# High. Temp., 47, 494-507 (2009) -# -species -Na core 0.0 -# -# EAM potential -# -many -Na core Na core 10.78 -eam_fun belashchenko -Na core 0.90 0.80 0.70 - 0.62 0.28 1.17 2.60 - -0.3314 1.15 1.42 - 0.1619 -0.170 -0.275 0.600 - 0.8800 5.000 -0.100 0.335 -eam_den expo 0 -Na core Na core 3.4418 1.0245 0.0 -# -# Two-body potential -# -buckingham -Na core Na core 16.7666377 0.833333333 0.0 0.0 2.5499999999 -polynomial -5 -Na core Na core 0.35805506 -2.8231320 12.574037 324.38852 & - 1675.1389 2599.4679 2.80 & - 2.55 2.7999999999 -polynomial -3 -Na core Na core 0.12708218 -0.78856218 1.4613397 -23.646932 2.95 & - 2.80 2.9499999999 -polynomial -6 -Na core Na core -0.11093583 -0.30139562 -0.57444694 -7.6710592 & - -29.513198 -53.353203 -35.242442 3.45 & - 2.95 3.4499999999 -polynomial -6 -Na core Na core -0.18380286 -0.031204076 0.66662912 4.8636249 & - 20.310489 37.538781 25.743498 3.95 & - 3.45 3.9499999999 -polynomial -6 -Na core Na core -0.17446597 0.094991311 0.61158912 3.8291921 & - 12.551371 18.518679 10.122143 4.45 & - 3.95 4.4499999999 -polynomial -6 -Na core Na core -0.13020295 0.087927282 -0.56735449 -5.2796190 & - -19.751878 -33.862967 -21.896864 4.95 & - 4.45 4.9499999999 -polynomial -6 -Na core Na core -0.073686510 0.13220064 0.75321670 6.8207026 & - 26.093839 45.498140 29.748444 5.45 & - 4.95 5.4499999999 -polynomial -6 -Na core Na core -0.026368676 0.079378478 -0.076503428 -0.64246319 & - -3.6612803 -8.7641368 -7.2870333 5.95 & - 5.45 5.9499999999 -polynomial -6 -Na core Na core 0.028540069 -0.0019879458 0.0056904208 0.080223638 & - 0.099188093 0.061698530 0.014612381 7.45 & - 5.95 7.4499999999 -polynomial -6 -Na core Na core 0.73629497d-4 0.0 -0.40257317d-2 -0.5299351d-2 & - -0.167443d-2 -0.4226847d-3 -0.65802071d-4 10.78 & - 7.45 10.7799999999 diff --git a/cmd_line/gulp/Libraries/bks.lib b/cmd_line/gulp/Libraries/bks.lib deleted file mode 100644 index a0a0133de43..00000000000 --- a/cmd_line/gulp/Libraries/bks.lib +++ /dev/null @@ -1,24 +0,0 @@ -# -# BKS library - rigid ion potentials for silica -# -# Reference: -# B.W.H. van Beest et al, Phys. Rev. Lett., 64, 1955 (1990) -# -# NOTE: Because of the large C6 terms (which are unphysical -# and the short cutoff given in the paper, there will -# be lots of problems associated with potential -# discontinuities if using this library. It should also -# be noted that the SiO2 potential is known to give the -# incorrect ground state polymorph for silica. You have -# been warned! -# -species -Al core 1.4 -Si core 2.4 -P core 3.4 -O core -1.2 -buck -Al core O core 16008.5345 0.208478 130.5669 0.0 10.0 -Si core O core 18803.7572 0.205205 133.5381 0.0 10.0 -P core O core 9034.2080 0.192642 19.8793 0.0 10.0 -O core O core 1338.7730 0.362319 175.0000 0.0 10.0 diff --git a/cmd_line/gulp/Libraries/bresme_water.lib b/cmd_line/gulp/Libraries/bresme_water.lib deleted file mode 100644 index 7819f0e7429..00000000000 --- a/cmd_line/gulp/Libraries/bresme_water.lib +++ /dev/null @@ -1,27 +0,0 @@ -# -# Central Force Model for water by Fernando Bresme. -# -# F. Bresme, J. Chem. Phys., 115, 7564 (2001) -# -species -O core -0.65966 -H core 0.32983 -# -# Intramolecular potentials -# -# O-H target : K = 49.7635564 eV/Ang**2 and r0 = 0.9584 -# H-H target : K = 11.1548260 eV/Ang**2 and r0 = 1.5151 -# -cfm_harm -O core H core 56.88150901 1.018365407784 1.45 0.02 0.0 6.0 -H core H core 10.25399858 1.448548221520 1.88 0.02 0.0 6.0 -# -# Intermolecular potentials -# -cfm_power kcal -O core O core 23700.0 8.8591 1.0 -0.02 0.0 14.0 -cfm_gauss kcal -O core O core -0.25 4.0 3.4 12.0 0.02 0.0 14.0 -O core O core -0.20 1.5 4.5 12.0 0.02 0.0 14.0 -cfm_fermi kcal -O core H core -4.0 5.49305 2.2 1.45 0.02 0.0 6.0 diff --git a/cmd_line/gulp/Libraries/bush.lib b/cmd_line/gulp/Libraries/bush.lib deleted file mode 100644 index 1d9ef873bc8..00000000000 --- a/cmd_line/gulp/Libraries/bush.lib +++ /dev/null @@ -1,79 +0,0 @@ -# -# BUSH -library of potentials for GULP -# -# from T.S.Bush, J.D.Gale, C.R.A.Catlow and P.D. Battle -# J. Mater Chem., 4, 831-837 (1994) -# -species -Li core 1.000 -Na core 1.000 -K core 1.000 -Mg core 1.580 -Mg shel 0.420 -Ca core 0.719 -Ca shel 1.281 -Sr core 0.169 -Sr shel 1.831 -Ba core 0.169 -Ba shel 1.831 -Fe core 1.971 -Fe shel 1.029 -Ti core 2.332 -Ti shel 1.668 -Al core 0.043 -Al shel 2.957 -Ga core 3.000 -Y core 3.000 -La core 5.149 -La shel -2.149 -Pr core 1.678 -Pr shel 1.322 -Nd core 1.678 -Nd shel 1.322 -Gd core -0.973 -Gd shel 3.973 -Eu core -0.991 -Eu shel 3.991 -Tb core -0.972 -Tb shel 3.972 -Yb core -0.278 -Yb shel 3.278 -O core 0.513 -O shel -2.513 -buckingham -Li core O shel 426.480 0.3000 0.00 0.0 10.0 -Na core O shel 1271.504 0.3000 0.00 0.0 10.0 -K core O shel 3587.570 0.3000 0.00 0.0 10.0 -Mg shel O shel 2457.243 0.2610 0.00 0.0 10.0 -Ca shel O shel 2272.741 0.2986 0.00 0.0 10.0 -Sr shel O shel 1956.702 0.3252 0.00 0.0 10.0 -Ba shel O shel 4818.416 0.3067 0.00 0.0 10.0 -Fe shel O shel 3219.335 0.2641 0.00 0.0 10.0 -Ti shel O shel 2088.107 0.2888 0.00 0.0 10.0 -Al shel O shel 2409.505 0.2649 0.00 0.0 10.0 -Ga core O shel 2339.776 0.2742 0.00 0.0 10.0 -Y core O shel 1519.279 0.3291 0.00 0.0 10.0 -La shel O shel 5436.827 0.2939 0.00 0.0 10.0 -Pr shel O shel 13431.118 0.2557 0.00 0.0 10.0 -Nd shel O shel 13084.217 0.2550 0.00 0.0 10.0 -Gd shel O shel 866.339 0.3770 0.00 0.0 10.0 -Eu shel O shel 847.868 0.3791 0.00 0.0 10.0 -Tb shel O shel 845.137 0.3750 0.00 0.0 10.0 -Yb shel O shel 991.029 0.3515 0.00 0.0 10.0 -O shel O shel 25.410 0.6937 32.32 0.0 12.0 -spring -Mg 349.95 -Ca 34.05 -Sr 21.53 -Ba 34.05 -Fe 179.58 -Ti 253.60 -Al 403.98 -La 173.90 -Pr 302.36 -Nd 302.35 -Gd 299.96 -Eu 304.92 -Tb 299.98 -Yb 308.91 -O 20.53 diff --git a/cmd_line/gulp/Libraries/carbonate.lib b/cmd_line/gulp/Libraries/carbonate.lib deleted file mode 100644 index 7d412bbcae8..00000000000 --- a/cmd_line/gulp/Libraries/carbonate.lib +++ /dev/null @@ -1,98 +0,0 @@ -# -# POTENTIALS FOR CALCITE : -# -# Rohl, Wright and Gale, Am. Miner., 88, 921-925 (2003) -# Austen, Wright, Slater and Gale, PCCP, 7, 4150 - 4156 (2005) -# -# NOTE : requires a version of GULP later than 1.3 -# -# -# This option specifies that Coulomb interactions within molecules are excluded -# -keyword mole -# -# The following is a list of the charges for each species -# -species -Ca core 2.00000000 -Mg core 2.00000000 -Fe core 2.00000000 -Cd core 2.00000000 -Mn core 2.00000000 -Ni core 2.00000000 -Zn core 2.00000000 -Co core 2.00000000 -C core 1.34353898 -O core 1.01848700 -O shel -2.13300000 -# -# The following are the parameters of the Buckingham potential where the numbers -# are: -# A rho C rmin rmax with units eV, Angstroms**-1, eV**Angs**6, Angs, Angs, respectively -# -# E = A.exp(-r/rho) - C/r**6 for rmin < r < rmax -# -# intra => only acts within a molecule -# inter => only acts between molecules -# -buck intra -O core O core 4030.3000 0.245497 0.00000000 0.00 2.50 -buck -Ca core O shel 2154.0600 0.289118 0.00000000 0.00 10.00 -Mg core O shel 1039.5900 0.289329 0.00000000 0.00 10.00 -Fe core O shel 1550.1075 0.265070 0.00000000 0.00 10.00 -Cd core O shel 3117.3763 0.256300 0.00000000 0.00 10.00 -Mn core O shel 1440.6645 0.272680 0.00000000 0.00 10.00 -Ni core O shel 1176.7798 0.266610 0.00000000 0.00 10.00 -Zn core O shel 741.1401 0.289100 0.00000000 0.00 10.00 -Co core O shel 788.8089 0.286300 0.00000000 0.00 10.00 -Ca core C core 120000000.000 0.120000 0.00000000 0.00 10.00 -Mg core C core 26164795.400 0.120000 0.00000000 0.00 10.00 -Fe core C core 90909090.910 0.120000 0.00000000 0.00 10.00 -Cd core C core 117575757.600 0.120000 0.00000000 0.00 10.00 -Mn core C core 98181818.180 0.120000 0.00000000 0.00 10.00 -Ni core C core 100606060.600 0.120000 0.00000000 0.00 10.00 -Zn core C core 89696969.700 0.120000 0.00000000 0.00 10.00 -Co core C core 95757575.760 0.120000 0.00000000 0.00 10.00 -buck inter -O shel O shel 64242.454 0.198913 21.843570 0.00 15.00 -# -# The following are the parameters of the Morse potential -# -# D0 a r0 Coulomb_flag with units eV, Angs**-1, Angstroms and none, respectively -# -morse intra bond -C core O core 5.0000000 2.5228 1.19820 0.0000 -# -# The following specifies the spring constant for the shell model in eV/Angs**2 -# -spring -O 52.740087 -# -# The following specifies the force constant and equilibrium angle for the three-body -# harmonic potential, in eV/rad**2 and degrees, respectively. -# -three bond intra -C core O core O core 1.7995 120.00 -# -# The following specifies the out of plane potential of form : -# -# E = 1/2 K2*r**2 + 1/12 K4*r**4 -# -# The values given are K2 and K4 in units of eV/Angs**2 and eV/Angs**4 -# -outofplane bond intra -C cor O cor O cor O cor 8.6892 360.0 -# -# The covalent radius of Ca must be zero so that the molecules are correctly defined -# -element -cova Ca 0.0 -cova Mg 0.0 -cova Ni 0.0 -cova Zn 0.0 -cova Co 0.0 -cova Fe 0.0 -cova Cd 0.0 -cova Mn 0.0 -end diff --git a/cmd_line/gulp/Libraries/catlow.lib b/cmd_line/gulp/Libraries/catlow.lib deleted file mode 100644 index 59e428213e5..00000000000 --- a/cmd_line/gulp/Libraries/catlow.lib +++ /dev/null @@ -1,49 +0,0 @@ -# -# CATLOW library - collection of potentials based -# around the Catlow oxygen-oxygen potential -# -# O_O2- general O2- species -# O_OH oxygen in hydroxyl group -# H_OH hydrogn in hydroxyl group -# -# References: -# (1) K.P.Schroder, J.Sauer, M.Leslie, C.R.A.Catlow and -# J.M.Thomas, Chem. Phys. Lett., 188 (1992) 320. -# (2) J.D.Gale and N.J.Henson, JCS Faraday Trans., 90 -# (1994) 3175. -# (3) J.D.Gale, unpublished results - non-zeolite potentials -# are relax fitted to structure and any available properties -# for the relevant binary oxide -# -species -Na core 1.00000 -Mg core 2.00000 -Al core 3.00000 -Si core 4.00000 -P core 5.00000 -O_O2- core 0.86902 -O_O2- shel -2.86902 -O_OH core -1.42600 -H_OH core 0.42600 -buckingham -buck -Na core O_O2- shel 468.002 0.35771 0.00000 0.0 10.0 -Mg core O_O2- shel 946.627 0.31813 0.00000 0.0 10.0 -Al core O_O2- shel 1460.300 0.29912 0.00000 0.0 10.0 -Al core O_OH core 1142.678 0.29912 0.00000 0.0 10.0 -Si core O_O2- shel 1283.907 0.32052 10.66158 0.0 10.0 -Si core O_OH core 983.557 0.32052 10.66158 0.0 10.0 -P core O_O2- shel 877.340 0.35940 0.00000 0.0 10.0 -O_O2- shel O_O2- shel 22764.000 0.14900 27.87900 0.0 12.0 -O_O2- shel O_OH core 22764.000 0.14900 27.87900 0.0 12.0 -O_OH core O_OH core 22764.000 0.14900 27.87900 0.0 12.0 -O_O2- shel H_OH core 311.970 0.25000 0.00000 0.0 12.0 -morse -O_OH core H_OH core 7.0525 2.1986 0.9485 1.0 1.4 -spring -O_O2- 74.92 -three -Si core O_O2- shel O_O2- shel 2.09724 109.47 1.9 1.9 3.5 -Si core O_OH core O_O2- shel 2.09724 109.47 1.9 1.9 3.5 -Al core O_O2- shel O_O2- shel 2.09724 109.47 1.9 1.9 3.5 -Al core O_OH core O_O2- shel 2.09724 109.47 1.9 1.9 3.5 diff --git a/cmd_line/gulp/Libraries/clayFF.lib b/cmd_line/gulp/Libraries/clayFF.lib deleted file mode 100644 index 7f81e543078..00000000000 --- a/cmd_line/gulp/Libraries/clayFF.lib +++ /dev/null @@ -1,133 +0,0 @@ -# -# ClayFF force field -# -# R.T. Cygan, J.-J. Liang and A.G. Kalinichev, J. Phys. Chem. B, 108, 1255-1266 (2004) -# -# H1 = hydroxyl H (ho) -# H2 = water H (h*) -# O1 = hydroxyl O (oh) -# O2 = water O (o*) -# O3 = bridging O (ob) -# O4 = bridging O with octahedral substitution (obos) -# O5 = bridging O with tetrahedral substitution (obts) -# O6 = bridging O with double substitution (obss) -# O7 = hydroxyl O with substitution (ohs) -# Si = tetrahedral Si (st) -# Al1 = tetrahedral Al (at) -# Al2 = octahedral Al (ao) -# Mg1 = octahedral Mg (mgo) -# Mg2 = hydroxide Mg (mgh) -# Ca1 = octahedral Ca (cao) -# Ca2 = hydroxide Ca (cah) -# Fe = octahedral Fe (feo) -# Li = octahedral Li (lio) -# Na = aqueous Na (Na) -# K = aqueous K (K) -# Cs = aqueous Cs (Cs) -# Ca3 = aqueous Ca (Ca) -# Ba = aqueous Ba (Ba) -# Cl = aqueous Cl (Cl) -# -# Library file provided by Todd Zeitler, Sandia National Labs -# -keyword molmec -# -# Charges on species -# -species -H1 core 0.425 -H2 core 0.410 -O1 core -0.950 -O2 core -0.820 -O3 core -1.050 -O4 core -1.1808 -O5 core -1.1688 -O6 core -1.2996 -O7 core -1.0808 -Si core 2.1000 -Al1 core 1.5750 -Al2 core 1.5750 -Mg1 core 1.360 -Mg2 core 1.050 -Ca1 core 1.360 -Ca2 core 1.050 -Fe core 1.575 -Li core 0.525 -Na core 1.0 -K core 1.0 -Cs core 1.0 -Ca3 core 2.0 -Ba core 2.0 -Cl core -1.0 -# -# Lennard-Jones potentials -epsilon kcal -O1 core 0.1554 3.5532 -O2 core 0.1554 3.5532 -O3 core 0.1554 3.5532 -O4 core 0.1554 3.5532 -O5 core 0.1554 3.5532 -O6 core 0.1554 3.5532 -O7 core 0.1554 3.5532 -Si core 1.8405d-6 3.7064 -Al1 core 1.8405d-6 3.7064 -Al2 core 1.3298d-6 4.7943 -Mg1 core 9.0298d-7 5.9090 -Mg2 core 9.0298d-7 5.9090 -Ca1 core 5.0298d-6 6.2484 -Ca2 core 5.0298d-6 6.2428 -Fe core 9.0298d-6 5.5070 -Li core 9.0298d-6 4.7257 -Na core 0.1301 2.6378 -K core 0.1000 3.7423 -Cs core 0.1000 4.3002 -Ca3 core 0.1000 3.2237 -Ba core 0.0470 4.2840 -Cl core 0.1001 4.9388 -lennard epsilon geometric 12 6 inter kcal all -0.0 8.5 -cutp 8.5 poly 0.5 -# -# Morse bond (parameterized to different potential form) -#morse bond kcal -#trioctahedral -#O1 core H1 core 132.2491 2.1350 0.9572 -# -# Harmonic bond -harm bond kcal -O2 core H2 core 1108.2698 1.0 0.0 -O1 core H1 core 1108.2698 1.0 0.0 -O7 core H1 core 1108.2698 1.0 0.0 -# -# Three-body terms -#Water -three bond kcal -O2 core H2 core H2 core 91.5392 109.47 -#Nonbonded harmonic for edge-sites -three kcal -O1 core H1 core Mg2 core 12.7 120.0 1.2 2.8 4.0 -O1 core H1 core Al2 core 12.7 120.0 1.2 2.8 4.0 -#old values -#O1 core H1 core Si core 60.0 109.47 1.3 2.2 3.5 -#O1 core H1 core Al core 60.0 109.47 1.3 2.4 3.7 -#O1 core H1 core Mg core 60.0 109.47 1.3 2.4 3.7 -#O1 core H1 core Ca1 core 60.0 109.47 1.3 2.7 4.0 -#O1 core H1 core Ca2 core 60.0 109.47 1.3 2.7 4.0 -#O1 core H1 core Fe core 60.0 109.47 1.3 2.7 4.0 -#O1 core H1 core Li core 60.0 109.47 1.3 2.2 3.5 -# -# Set radii to zero to avoid molecules where necessary -# -element -cova Si 0.0 -cova Al 0.0 -cova Mg 0.0 -cova Fe 0.0 -cova Li 0.0 -cova Na 0.0 -cova K 0.0 -cova Cs 0.0 -cova Ca 0.0 -cova Ba 0.0 -cova Cl 0.0 -end diff --git a/cmd_line/gulp/Libraries/clerirosato.lib b/cmd_line/gulp/Libraries/clerirosato.lib deleted file mode 100644 index 32e27a4be2f..00000000000 --- a/cmd_line/gulp/Libraries/clerirosato.lib +++ /dev/null @@ -1,73 +0,0 @@ -# -# Cleri-Rosato - library of potentials for GULP -# -# from F. Cleri and V. Rosato -# Phys. Rev. Lett., 48, 22 (1993) -# -# These potentials use the Embedded Atom Model -# -species -Ni core 0.000 -Cu core 0.000 -Rh core 0.000 -Pd core 0.000 -Ag core 0.000 -Ir core 0.000 -Pt core 0.000 -Au core 0.000 -Al core 0.000 -Pb core 0.000 -manybody -Ni core Ni core 0.0 12.0 -Cu core Cu core 0.0 12.0 -Rh core Rh core 0.0 12.0 -Pd core Pd core 0.0 12.0 -Ag core Ag core 0.0 12.0 -Ir core Ir core 0.0 12.0 -Pt core Pt core 0.0 12.0 -Au core Au core 0.0 12.0 -Al core Al core 0.0 12.0 -Pb core Pb core 0.0 12.0 -# -# Functional -# -eam_functional square_root -Ni core 1.000 -Cu core 1.000 -Rh core 1.000 -Pd core 1.000 -Ag core 1.000 -Ir core 1.000 -Pt core 1.000 -Au core 1.000 -Al core 1.000 -Pb core 1.000 -# -# Density term -# -eam_density exponential 0 -Ni core 1.144900 0.954584 2.491137 -Cu core 1.498176 1.782339 2.556191 -Rh core 2.755600 1.388555 2.689127 -Pd core 2.951524 2.722916 2.748524 -Ag core 1.387684 2.173423 2.888531 -Ir core 5.239521 1.982625 2.714583 -Pt core 7.263025 2.886091 2.774687 -Au core 3.204100 2.798610 2.884289 -Al core 1.731856 1.757117 2.863782 -Pb core 0.835396 2.084044 3.500886 -# -# Repulsive two-body components - -# second power is a dummy argument -# -buckingham -Ni core Ni core 1814636.902545 0.146546 0.0 0.0 12.0 -Cu core Cu core 9837.021760 0.233229 0.0 0.0 12.0 -Rh core Rh core 12954296.475881 0.145752 0.0 0.0 12.0 -Pd core Pd core 18304.268170 0.252924 0.0 0.0 12.0 -Ag core Ag core 11454.950282 0.264324 0.0 0.0 12.0 -Ir core Ir core 5474042.091025 0.159869 0.0 0.0 12.0 -Pt core Pt core 24168.517285 0.261467 0.0 0.0 12.0 -Au core Au core 11415.797143 0.281972 0.0 0.0 12.0 -Al core Al core 1342.424092 0.332534 0.0 0.0 12.0 -Pb core Pb core 2825.270469 0.365590 0.0 0.0 12.0 diff --git a/cmd_line/gulp/Libraries/dreiding.lib b/cmd_line/gulp/Libraries/dreiding.lib deleted file mode 100644 index 72a06c64d0b..00000000000 --- a/cmd_line/gulp/Libraries/dreiding.lib +++ /dev/null @@ -1,7714 +0,0 @@ -# -# DREIDING forcefield library -# -# -# Parameters generated by Menno Deij, October 2005 -# Implicit atom types and unpublished parameters added by -# Julian Gale, June 2006 -# Torsional parameters regenerated September 2006 by JDG. -# Hydrogen bond tapers added September 2006 by JDG. -# Torsions modified to handle different bond types April 2007 by JDG -# -# This version designed to agree with Forcite / Materials -# Studio first created 1/12/06. NOTE: The torsional rules differ -# from those in the paper - in particular, rule (e) is not used -# and defaults to rule (d). The electrostatics are computed -# using a 1/r expression and are expected to match Forcite for -# 2D and 3D periodic systems. In order to achieve agreement with Forcite -# for nonperiodic systems it is necessary to edit Dreiding.off file and -# change the value of DISTANCE_DEPENDENT_DIELETRIC_CONSTANT from T to F. -# -# A generic forcefield for molecular simulations -# -# Reference: -# Mayo, S.L., Olafson, B.D. and Goddard III, W. A. -# J. Phys. Chem. 1990, 94, 8897-8909 -# VERSION: 0.4 -# -# -# These are the available atom types -# -# H_ Normal Hydrogen -# H___A Hydrogen capable of hydrogen bonding, i.e. bonded to N, O and S -# H___b hydrogen, bridging hydrogen -# B_3 sp3 Boron -# B_2 sp2 Boron -# C_34 carbon, sp3, 4 implicit hydrogens -# C_33 carbon, sp3, 3 implicit hydrogens -# C_32 carbon, sp3, 2 implicit hydrogens -# C_31 carbon, sp3, 1 implicit hydrogen -# C_3 sp3 Carbon -# C_22 carbon, sp2, 2 implicit hydrogens -# C_21 carbon, sp2, 1 implicit hydrogen -# C_2 sp2 Carbon -# C_R2 carbon, resonant, 2 implicit hydrogen -# C_R1 carbon, resonant, 1 implicit hydrogen -# C_R Resonant Carbon, i.e. in benzene -# C_11 carbon, sp1, 1 implicit hydrogen -# C_1 sp Carbon -# N_3 sp3 Nitrogen -# N_R Resonant Nitrogen, i.e. in pyridine -# N_2 sp2 Nitrogen -# N_1 sp Nitrogen -# O_3 sp3 Oxygen -# O_R Resonant Oxygen, i.e. in furan -# O_2 sp2 Oxygen -# O_1 sp Oxygen -# F_ Fluorine -# Cl Chlorine -# Br Bromine -# I_ Iodine -# Al3 sp3 Aluminium, e.g. in trialkylaluminium compounds -# Si3 sp3 Silicon, e.g. in silanes -# P_3 sp3 Phosphorous, e.g. in phosphanes -# S_3 sp3 Sulfur, e.g. in thiols, thioethers -# Ga3 sp3 Gallium -# Ge3 sp3 Germanium -# As3 sp3 Arsenic -# Se3 sp3 Selenium -# In3 sp3 Indium -# Sn3 sp3 Tin -# Sb3 sp3 Antimony -# Te3 sp3 Tellurium -# Na Sodium(+) ion -# Ca Calcium(++) ion -# Fe Iron(++) ion -# Zn Zinc(++) ion -# Ti titanium -# Tc technetium -# Ru ruthenium - -#unit angstoev 14.399780576225 - -species -H_ core -H___A core -H___b core -B_3 core -B_2 core -C_34 core -C_33 core -C_32 core -C_31 core -C_3 core -C_22 core -C_21 core -C_2 core -C_R2 core -C_R1 core -C_R core -C_11 core -C_1 core -N_3 core -N_R core -N_2 core -N_1 core -O_3 core -O_R core -O_2 core -O_1 core -F_ core -Cl core -Br core -I_ core -Al3 core -Si3 core -P_3 core -S_3 core -Ga3 core -Ge3 core -As3 core -Se3 core -In3 core -Sn3 core -Sb3 core -Te3 core -Na core -Ca core -Fe core -Zn core -Ti core -Tc core -Ru core - -keyword molmec - -# -# Masses for consistency with Dreiding in MS and to handle implicit hydrogens -# -element -mass H_ 1.00800 -mass H___A 1.00800 -mass H___b 1.00800 -mass B_3 10.81000 -mass B_2 10.81000 -mass C_34 16.04300 -mass C_33 15.03500 -mass C_32 14.02700 -mass C_31 13.01900 -mass C_3 12.01100 -mass C_22 14.02700 -mass C_21 13.01900 -mass C_2 12.01100 -mass C_R2 14.02700 -mass C_R1 13.01900 -mass C_R 12.01100 -mass C_11 13.01900 -mass C_1 12.01100 -mass N_3 14.00670 -mass N_2 14.00670 -mass N_R 14.00670 -mass N_1 14.00670 -mass O_3 15.99940 -mass O_2 15.99940 -mass O_R 15.99940 -mass O_1 15.99940 -mass F_ 18.99840 -mass Al3 26.98150 -mass Si3 28.08600 -mass P_3 30.97380 -mass S_3 32.06000 -mass Cl 35.45300 -mass Ga3 69.72000 -mass Ge3 72.59000 -mass As3 74.92160 -mass Se3 78.96000 -mass Br 79.90400 -mass In3 114.82000 -mass Sn3 118.69000 -mass Sb3 121.75000 -mass Te3 127.60000 -mass I_ 126.90450 -mass Na 22.99000 -mass Ca 40.08000 -mass Ti 47.90000 -mass Fe 55.84700 -mass Zn 65.37700 -mass Tc 98.90620 -mass Ru 101.07000 -end -# -# Give covalent radii to ensure that bonding is consistent -# -rtol 1.1 -element -cova H 0.420 -cova B 0.800 -cova C 0.770 -cova N 0.702 -cova O 0.800 -cova F 0.611 -cova Al 1.047 -cova Si 0.937 -cova P 0.890 -cova S 1.040 -cova Cl 0.997 -cova Ga 1.210 -cova Ge 1.210 -cova As 1.210 -cova Se 1.210 -cova Br 1.167 -cova In 1.390 -cova Sn 1.373 -cova Sb 1.432 -cova Te 1.280 -cova I 1.360 -cova Na 0.970 -cova Ca 0.990 -cova Ti 1.000 -cova Fe 1.285 -cova Zn 1.330 -cova Tc 1.352 -cova Ru 1.330 -end - -harmonic bond kcal - H_ H_ 700.0 0.6500 - H___A H_ 700.0 0.6500 - H___A H___A 700.0 0.6500 - H___b H_ 700.0 0.8300 - H___b H___A 700.0 0.8300 - H___b H___b 700.0 1.0100 - B_3 H_ 700.0 1.2000 - B_3 H___A 700.0 1.2000 - B_3 H___b 700.0 1.3800 - B_3 B_3 700.0 1.7500 - B_2 H_ 700.0 1.1100 - B_2 H___A 700.0 1.1100 - B_2 H___b 700.0 1.2900 - B_2 B_3 700.0 1.6600 - B_2 B_2 1400.0 1.5700 - C_34 H_ 700.0 1.0900 - C_34 H___A 700.0 1.0900 - C_34 H___b 700.0 1.2700 - C_34 B_3 700.0 1.6400 - C_34 B_2 700.0 1.5500 - C_34 C_34 700.0 1.5300 - C_33 H_ 700.0 1.0900 - C_33 H___A 700.0 1.0900 - C_33 H___b 700.0 1.2700 - C_33 B_3 700.0 1.6400 - C_33 B_2 700.0 1.5500 - C_33 C_34 700.0 1.5300 - C_33 C_33 700.0 1.5300 - C_32 H_ 700.0 1.0900 - C_32 H___A 700.0 1.0900 - C_32 H___b 700.0 1.2700 - C_32 B_3 700.0 1.6400 - C_32 B_2 700.0 1.5500 - C_32 C_34 700.0 1.5300 - C_32 C_33 700.0 1.5300 - C_32 C_32 700.0 1.5300 - C_31 H_ 700.0 1.0900 - C_31 H___A 700.0 1.0900 - C_31 H___b 700.0 1.2700 - C_31 B_3 700.0 1.6400 - C_31 B_2 700.0 1.5500 - C_31 C_34 700.0 1.5300 - C_31 C_33 700.0 1.5300 - C_31 C_32 700.0 1.5300 - C_31 C_31 700.0 1.5300 - C_3 H_ 700.0 1.0900 - C_3 H___A 700.0 1.0900 - C_3 H___b 700.0 1.2700 - C_3 B_3 700.0 1.6400 - C_3 B_2 700.0 1.5500 - C_3 C_34 700.0 1.5300 - C_3 C_33 700.0 1.5300 - C_3 C_32 700.0 1.5300 - C_3 C_31 700.0 1.5300 - C_3 C_3 700.0 1.5300 - C_22 H_ 700.0 0.9900 - C_22 H___A 700.0 0.9900 - C_22 H___b 700.0 1.1700 - C_22 B_3 700.0 1.5400 - C_22 B_2 1400.0 1.4500 - C_22 C_34 700.0 1.4300 - C_22 C_33 700.0 1.4300 - C_22 C_32 700.0 1.4300 - C_22 C_31 700.0 1.4300 - C_22 C_3 700.0 1.4300 - C_22 C_22 1400.0 1.3300 - C_21 H_ 700.0 0.9900 - C_21 H___A 700.0 0.9900 - C_21 H___b 700.0 1.1700 - C_21 B_3 700.0 1.5400 - C_21 B_2 1400.0 1.4500 - C_21 C_34 700.0 1.4300 - C_21 C_33 700.0 1.4300 - C_21 C_32 700.0 1.4300 - C_21 C_31 700.0 1.4300 - C_21 C_3 700.0 1.4300 - C_21 C_22 1400.0 1.3300 - C_21 C_21 1400.0 1.3300 - C_2 H_ 700.0 0.9900 - C_2 H___A 700.0 0.9900 - C_2 H___b 700.0 1.1700 - C_2 B_3 700.0 1.5400 - C_2 B_2 1400.0 1.4500 - C_2 C_34 700.0 1.4300 - C_2 C_33 700.0 1.4300 - C_2 C_32 700.0 1.4300 - C_2 C_31 700.0 1.4300 - C_2 C_3 700.0 1.4300 - C_2 C_22 1400.0 1.3300 - C_2 C_21 1400.0 1.3300 - C_2 C_2 1400.0 1.3300 - C_R2 H_ 700.0 1.0200 - C_R2 H___A 700.0 1.0200 - C_R2 H___b 700.0 1.2000 - C_R2 B_3 700.0 1.5700 - C_R2 B_2 1400.0 1.4800 - C_R2 C_34 700.0 1.4600 - C_R2 C_33 700.0 1.4600 - C_R2 C_32 700.0 1.4600 - C_R2 C_31 700.0 1.4600 - C_R2 C_3 700.0 1.4600 - C_R2 C_22 1400.0 1.3600 - C_R2 C_21 1400.0 1.3600 - C_R2 C_2 1400.0 1.3600 - C_R2 C_R2 1050.0 1.3900 - C_R1 H_ 700.0 1.0200 - C_R1 H___A 700.0 1.0200 - C_R1 H___b 700.0 1.2000 - C_R1 B_3 700.0 1.5700 - C_R1 B_2 1400.0 1.4800 - C_R1 C_34 700.0 1.4600 - C_R1 C_33 700.0 1.4600 - C_R1 C_32 700.0 1.4600 - C_R1 C_31 700.0 1.4600 - C_R1 C_3 700.0 1.4600 - C_R1 C_22 1400.0 1.3600 - C_R1 C_21 1400.0 1.3600 - C_R1 C_2 1400.0 1.3600 - C_R1 C_R2 1050.0 1.3900 - C_R1 C_R1 1050.0 1.3900 - C_R H_ 700.0 1.0200 - C_R H___A 700.0 1.0200 - C_R H___b 700.0 1.2000 - C_R B_3 700.0 1.5700 - C_R B_2 1400.0 1.4800 - C_R C_34 700.0 1.4600 - C_R C_33 700.0 1.4600 - C_R C_32 700.0 1.4600 - C_R C_31 700.0 1.4600 - C_R C_3 700.0 1.4600 - C_R C_22 1400.0 1.3600 - C_R C_21 1400.0 1.3600 - C_R C_2 1400.0 1.3600 - C_R C_R2 1050.0 1.3900 - C_R C_R1 1050.0 1.3900 - C_R C_R 1050.0 1.3900 - C_11 H_ 700.0 0.9220 - C_11 H___A 700.0 0.9220 - C_11 H___b 700.0 1.1020 - C_11 B_3 700.0 1.4720 - C_11 B_2 700.0 1.3820 - C_11 C_34 700.0 1.3620 - C_11 C_33 700.0 1.3620 - C_11 C_32 700.0 1.3620 - C_11 C_31 700.0 1.3620 - C_11 C_3 700.0 1.3620 - C_11 C_22 700.0 1.2620 - C_11 C_21 700.0 1.2620 - C_11 C_2 700.0 1.2620 - C_11 C_R2 700.0 1.2920 - C_11 C_R1 700.0 1.2920 - C_11 C_R 700.0 1.2920 - C_11 C_11 2100.0 1.1940 - C_1 H_ 700.0 0.9220 - C_1 H___A 700.0 0.9220 - C_1 H___b 700.0 1.1020 - C_1 B_3 700.0 1.4720 - C_1 B_2 700.0 1.3820 - C_1 C_34 700.0 1.3620 - C_1 C_33 700.0 1.3620 - C_1 C_32 700.0 1.3620 - C_1 C_31 700.0 1.3620 - C_1 C_3 700.0 1.3620 - C_1 C_22 700.0 1.2620 - C_1 C_21 700.0 1.2620 - C_1 C_2 700.0 1.2620 - C_1 C_R2 700.0 1.2920 - C_1 C_R1 700.0 1.2920 - C_1 C_R 700.0 1.2920 - C_1 C_11 2100.0 1.1940 - C_1 C_1 2100.0 1.1940 - N_3 H_ 700.0 1.0220 - N_3 H___A 700.0 1.0220 - N_3 H___b 700.0 1.2020 - N_3 B_3 700.0 1.5720 - N_3 B_2 700.0 1.4820 - N_3 C_34 700.0 1.4620 - N_3 C_33 700.0 1.4620 - N_3 C_32 700.0 1.4620 - N_3 C_31 700.0 1.4620 - N_3 C_3 700.0 1.4620 - N_3 C_22 700.0 1.3620 - N_3 C_21 700.0 1.3620 - N_3 C_2 700.0 1.3620 - N_3 C_R2 700.0 1.3920 - N_3 C_R1 700.0 1.3920 - N_3 C_R 700.0 1.3920 - N_3 C_11 700.0 1.2940 - N_3 C_1 700.0 1.2940 - N_3 N_3 700.0 1.3940 - N_2 H_ 700.0 0.9350 - N_2 H___A 700.0 0.9350 - N_2 H___b 700.0 1.1150 - N_2 B_3 700.0 1.4850 - N_2 B_2 1400.0 1.3950 - N_2 C_34 700.0 1.3750 - N_2 C_33 700.0 1.3750 - N_2 C_32 700.0 1.3750 - N_2 C_31 700.0 1.3750 - N_2 C_3 700.0 1.3750 - N_2 C_22 1400.0 1.2750 - N_2 C_21 1400.0 1.2750 - N_2 C_2 1400.0 1.2750 - N_2 C_R2 1400.0 1.3050 - N_2 C_R1 1400.0 1.3050 - N_2 C_R 1400.0 1.3050 - N_2 C_11 700.0 1.2070 - N_2 C_1 700.0 1.2070 - N_2 N_3 700.0 1.3070 - N_2 N_2 1400.0 1.2200 - N_R H_ 700.0 0.9700 - N_R H___A 700.0 0.9700 - N_R H___b 700.0 1.1500 - N_R B_3 700.0 1.5200 - N_R B_2 1400.0 1.4300 - N_R C_34 700.0 1.4100 - N_R C_33 700.0 1.4100 - N_R C_32 700.0 1.4100 - N_R C_31 700.0 1.4100 - N_R C_3 700.0 1.4100 - N_R C_22 1400.0 1.3100 - N_R C_21 1400.0 1.3100 - N_R C_2 1400.0 1.3100 - N_R C_R2 1050.0 1.3400 - N_R C_R1 1050.0 1.3400 - N_R C_R 1050.0 1.3400 - N_R C_11 700.0 1.2420 - N_R C_1 700.0 1.2420 - N_R N_3 700.0 1.3420 - N_R N_2 1400.0 1.2550 - N_R N_R 1050.0 1.2900 - N_1 H_ 700.0 0.8760 - N_1 H___A 700.0 0.8760 - N_1 H___b 700.0 1.0560 - N_1 B_3 700.0 1.4260 - N_1 B_2 700.0 1.3360 - N_1 C_34 700.0 1.3160 - N_1 C_33 700.0 1.3160 - N_1 C_32 700.0 1.3160 - N_1 C_31 700.0 1.3160 - N_1 C_3 700.0 1.3160 - N_1 C_22 700.0 1.2160 - N_1 C_21 700.0 1.2160 - N_1 C_2 700.0 1.2160 - N_1 C_R2 700.0 1.2460 - N_1 C_R1 700.0 1.2460 - N_1 C_R 700.0 1.2460 - N_1 C_11 2100.0 1.1480 - N_1 C_1 2100.0 1.1480 - N_1 N_3 700.0 1.2480 - N_1 N_2 700.0 1.1610 - N_1 N_R 700.0 1.1960 - N_1 N_1 2100.0 1.1020 - O_3 H_ 700.0 0.9800 - O_3 H___A 700.0 0.9800 - O_3 H___b 700.0 1.1600 - O_3 B_3 700.0 1.5300 - O_3 B_2 700.0 1.4400 - O_3 C_34 700.0 1.4200 - O_3 C_33 700.0 1.4200 - O_3 C_32 700.0 1.4200 - O_3 C_31 700.0 1.4200 - O_3 C_3 700.0 1.4200 - O_3 C_22 700.0 1.3200 - O_3 C_21 700.0 1.3200 - O_3 C_2 700.0 1.3200 - O_3 C_R2 700.0 1.3500 - O_3 C_R1 700.0 1.3500 - O_3 C_R 700.0 1.3500 - O_3 C_11 700.0 1.2520 - O_3 C_1 700.0 1.2520 - O_3 N_3 700.0 1.3520 - O_3 N_2 700.0 1.2650 - O_3 N_R 700.0 1.3000 - O_3 N_1 700.0 1.2060 - O_3 O_3 700.0 1.3100 - O_2 H_ 700.0 0.8800 - O_2 H___A 700.0 0.8800 - O_2 H___b 700.0 1.0600 - O_2 B_3 700.0 1.4300 - O_2 B_2 1400.0 1.3400 - O_2 C_34 700.0 1.3200 - O_2 C_33 700.0 1.3200 - O_2 C_32 700.0 1.3200 - O_2 C_31 700.0 1.3200 - O_2 C_3 700.0 1.3200 - O_2 C_22 1400.0 1.2200 - O_2 C_21 1400.0 1.2200 - O_2 C_2 1400.0 1.2200 - O_2 C_R2 1400.0 1.2500 - O_2 C_R1 1400.0 1.2500 - O_2 C_R 1400.0 1.2500 - O_2 C_11 1400.0 1.1520 - O_2 C_1 1400.0 1.1520 - O_2 N_3 700.0 1.2520 - O_2 N_2 1400.0 1.1650 - O_2 N_R 1400.0 1.2000 - O_2 N_1 700.0 1.1060 - O_2 O_3 700.0 1.2100 - O_2 O_2 1400.0 1.1100 - O_R H_ 700.0 0.9800 - O_R H___A 700.0 0.9800 - O_R H___b 700.0 1.1600 - O_R B_3 700.0 1.5300 - O_R B_2 1400.0 1.4400 - O_R C_34 700.0 1.4200 - O_R C_33 700.0 1.4200 - O_R C_32 700.0 1.4200 - O_R C_31 700.0 1.4200 - O_R C_3 700.0 1.4200 - O_R C_22 1400.0 1.3200 - O_R C_21 1400.0 1.3200 - O_R C_2 1400.0 1.3200 - O_R C_R2 1050.0 1.3500 - O_R C_R1 1050.0 1.3500 - O_R C_R 1050.0 1.3500 - O_R C_11 700.0 1.2520 - O_R C_1 700.0 1.2520 - O_R N_3 700.0 1.3520 - O_R N_2 1400.0 1.2650 - O_R N_R 1050.0 1.3000 - O_R N_1 700.0 1.2060 - O_R O_3 700.0 1.3100 - O_R O_2 1400.0 1.2100 - O_R O_R 1050.0 1.3100 - O_1 H_ 700.0 0.8480 - O_1 H___A 700.0 0.8480 - O_1 H___b 700.0 1.0280 - O_1 B_3 700.0 1.3980 - O_1 B_2 700.0 1.3080 - O_1 C_34 700.0 1.2880 - O_1 C_33 700.0 1.2880 - O_1 C_32 700.0 1.2880 - O_1 C_31 700.0 1.2880 - O_1 C_3 700.0 1.2880 - O_1 C_22 700.0 1.1880 - O_1 C_21 700.0 1.1880 - O_1 C_2 700.0 1.1880 - O_1 C_R2 700.0 1.2180 - O_1 C_R1 700.0 1.2180 - O_1 C_R 700.0 1.2180 - O_1 C_11 2100.0 1.1200 - O_1 C_1 2100.0 1.1200 - O_1 N_3 700.0 1.2200 - O_1 N_2 700.0 1.1330 - O_1 N_R 700.0 1.1680 - O_1 N_1 2100.0 1.0740 - O_1 O_3 700.0 1.1780 - O_1 O_2 700.0 1.0780 - O_1 O_R 700.0 1.1780 - O_1 O_1 2100.0 1.0460 - F_ H_ 700.0 0.9310 - F_ H___A 700.0 0.9310 - F_ H___b 700.0 1.1110 - F_ B_3 700.0 1.4810 - F_ B_2 700.0 1.3910 - F_ C_34 700.0 1.3710 - F_ C_33 700.0 1.3710 - F_ C_32 700.0 1.3710 - F_ C_31 700.0 1.3710 - F_ C_3 700.0 1.3710 - F_ C_22 700.0 1.2710 - F_ C_21 700.0 1.2710 - F_ C_2 700.0 1.2710 - F_ C_R2 700.0 1.3010 - F_ C_R1 700.0 1.3010 - F_ C_R 700.0 1.3010 - F_ C_11 700.0 1.2030 - F_ C_1 700.0 1.2030 - F_ N_3 700.0 1.3030 - F_ N_2 700.0 1.2160 - F_ N_R 700.0 1.2510 - F_ N_1 700.0 1.1570 - F_ O_3 700.0 1.2610 - F_ O_2 700.0 1.1610 - F_ O_R 700.0 1.2610 - F_ O_1 700.0 1.1290 - F_ F_ 700.0 1.2120 - Al3 H_ 700.0 1.3670 - Al3 H___A 700.0 1.3670 - Al3 H___b 700.0 1.5470 - Al3 B_3 700.0 1.9170 - Al3 B_2 700.0 1.8270 - Al3 C_34 700.0 1.8070 - Al3 C_33 700.0 1.8070 - Al3 C_32 700.0 1.8070 - Al3 C_31 700.0 1.8070 - Al3 C_3 700.0 1.8070 - Al3 C_22 700.0 1.7070 - Al3 C_21 700.0 1.7070 - Al3 C_2 700.0 1.7070 - Al3 C_R2 700.0 1.7370 - Al3 C_R1 700.0 1.7370 - Al3 C_R 700.0 1.7370 - Al3 C_11 700.0 1.6390 - Al3 C_1 700.0 1.6390 - Al3 N_3 700.0 1.7390 - Al3 N_2 700.0 1.6520 - Al3 N_R 700.0 1.6870 - Al3 N_1 700.0 1.5930 - Al3 O_3 700.0 1.6970 - Al3 O_2 700.0 1.5970 - Al3 O_R 700.0 1.6970 - Al3 O_1 700.0 1.5650 - Al3 F_ 700.0 1.6480 - Al3 Al3 700.0 2.0840 - Si3 H_ 700.0 1.2570 - Si3 H___A 700.0 1.2570 - Si3 H___b 700.0 1.4370 - Si3 B_3 700.0 1.8070 - Si3 B_2 700.0 1.7170 - Si3 C_34 700.0 1.6970 - Si3 C_33 700.0 1.6970 - Si3 C_32 700.0 1.6970 - Si3 C_31 700.0 1.6970 - Si3 C_3 700.0 1.6970 - Si3 C_22 700.0 1.5970 - Si3 C_21 700.0 1.5970 - Si3 C_2 700.0 1.5970 - Si3 C_R2 700.0 1.6270 - Si3 C_R1 700.0 1.6270 - Si3 C_R 700.0 1.6270 - Si3 C_11 700.0 1.5290 - Si3 C_1 700.0 1.5290 - Si3 N_3 700.0 1.6290 - Si3 N_2 700.0 1.5420 - Si3 N_R 700.0 1.5770 - Si3 N_1 700.0 1.4830 - Si3 O_3 700.0 1.5870 - Si3 O_2 700.0 1.4870 - Si3 O_R 700.0 1.5870 - Si3 O_1 700.0 1.4550 - Si3 F_ 700.0 1.5380 - Si3 Al3 700.0 1.9740 - Si3 Si3 700.0 1.8640 - P_3 H_ 700.0 1.2100 - P_3 H___A 700.0 1.2100 - P_3 H___b 700.0 1.3900 - P_3 B_3 700.0 1.7600 - P_3 B_2 700.0 1.6700 - P_3 C_34 700.0 1.6500 - P_3 C_33 700.0 1.6500 - P_3 C_32 700.0 1.6500 - P_3 C_31 700.0 1.6500 - P_3 C_3 700.0 1.6500 - P_3 C_22 700.0 1.5500 - P_3 C_21 700.0 1.5500 - P_3 C_2 700.0 1.5500 - P_3 C_R2 700.0 1.5800 - P_3 C_R1 700.0 1.5800 - P_3 C_R 700.0 1.5800 - P_3 C_11 700.0 1.4820 - P_3 C_1 700.0 1.4820 - P_3 N_3 700.0 1.5820 - P_3 N_2 700.0 1.4950 - P_3 N_R 700.0 1.5300 - P_3 N_1 700.0 1.4360 - P_3 O_3 700.0 1.5400 - P_3 O_2 700.0 1.4400 - P_3 O_R 700.0 1.5400 - P_3 O_1 700.0 1.4080 - P_3 F_ 700.0 1.4910 - P_3 Al3 700.0 1.9270 - P_3 Si3 700.0 1.8170 - P_3 P_3 700.0 1.7700 - S_3 H_ 700.0 1.3600 - S_3 H___A 700.0 1.3600 - S_3 H___b 700.0 1.5400 - S_3 B_3 700.0 1.9100 - S_3 B_2 700.0 1.8200 - S_3 C_34 700.0 1.8000 - S_3 C_33 700.0 1.8000 - S_3 C_32 700.0 1.8000 - S_3 C_31 700.0 1.8000 - S_3 C_3 700.0 1.8000 - S_3 C_22 700.0 1.7000 - S_3 C_21 700.0 1.7000 - S_3 C_2 700.0 1.7000 - S_3 C_R2 700.0 1.7300 - S_3 C_R1 700.0 1.7300 - S_3 C_R 700.0 1.7300 - S_3 C_11 700.0 1.6320 - S_3 C_1 700.0 1.6320 - S_3 N_3 700.0 1.7320 - S_3 N_2 700.0 1.6450 - S_3 N_R 700.0 1.6800 - S_3 N_1 700.0 1.5860 - S_3 O_3 700.0 1.6900 - S_3 O_2 700.0 1.5900 - S_3 O_R 700.0 1.6900 - S_3 O_1 700.0 1.5580 - S_3 F_ 700.0 1.6410 - S_3 Al3 700.0 2.0770 - S_3 Si3 700.0 1.9670 - S_3 P_3 700.0 1.9200 - S_3 S_3 700.0 2.0700 - Cl H_ 700.0 1.3170 - Cl H___A 700.0 1.3170 - Cl H___b 700.0 1.4970 - Cl B_3 700.0 1.8670 - Cl B_2 700.0 1.7770 - Cl C_34 700.0 1.7570 - Cl C_33 700.0 1.7570 - Cl C_32 700.0 1.7570 - Cl C_31 700.0 1.7570 - Cl C_3 700.0 1.7570 - Cl C_22 700.0 1.6570 - Cl C_21 700.0 1.6570 - Cl C_2 700.0 1.6570 - Cl C_R2 700.0 1.6870 - Cl C_R1 700.0 1.6870 - Cl C_R 700.0 1.6870 - Cl C_11 700.0 1.5890 - Cl C_1 700.0 1.5890 - Cl N_3 700.0 1.6890 - Cl N_2 700.0 1.6020 - Cl N_R 700.0 1.6370 - Cl N_1 700.0 1.5430 - Cl O_3 700.0 1.6470 - Cl O_2 700.0 1.5470 - Cl O_R 700.0 1.6470 - Cl O_1 700.0 1.5150 - Cl F_ 700.0 1.5980 - Cl Al3 700.0 2.0340 - Cl Si3 700.0 1.9240 - Cl P_3 700.0 1.8770 - Cl S_3 700.0 2.0270 - Cl Cl 700.0 1.9840 - Ga3 H_ 700.0 1.5300 - Ga3 H___A 700.0 1.5300 - Ga3 H___b 700.0 1.7100 - Ga3 B_3 700.0 2.0800 - Ga3 B_2 700.0 1.9900 - Ga3 C_34 700.0 1.9700 - Ga3 C_33 700.0 1.9700 - Ga3 C_32 700.0 1.9700 - Ga3 C_31 700.0 1.9700 - Ga3 C_3 700.0 1.9700 - Ga3 C_22 700.0 1.8700 - Ga3 C_21 700.0 1.8700 - Ga3 C_2 700.0 1.8700 - Ga3 C_R2 700.0 1.9000 - Ga3 C_R1 700.0 1.9000 - Ga3 C_R 700.0 1.9000 - Ga3 C_11 700.0 1.8020 - Ga3 C_1 700.0 1.8020 - Ga3 N_3 700.0 1.9020 - Ga3 N_2 700.0 1.8150 - Ga3 N_R 700.0 1.8500 - Ga3 N_1 700.0 1.7560 - Ga3 O_3 700.0 1.8600 - Ga3 O_2 700.0 1.7600 - Ga3 O_R 700.0 1.8600 - Ga3 O_1 700.0 1.7280 - Ga3 F_ 700.0 1.8110 - Ga3 Al3 700.0 2.2470 - Ga3 Si3 700.0 2.1370 - Ga3 P_3 700.0 2.0900 - Ga3 S_3 700.0 2.2400 - Ga3 Cl 700.0 2.1970 - Ga3 Ga3 700.0 2.4100 - Ge3 H_ 700.0 1.5300 - Ge3 H___A 700.0 1.5300 - Ge3 H___b 700.0 1.7100 - Ge3 B_3 700.0 2.0800 - Ge3 B_2 700.0 1.9900 - Ge3 C_34 700.0 1.9700 - Ge3 C_33 700.0 1.9700 - Ge3 C_32 700.0 1.9700 - Ge3 C_31 700.0 1.9700 - Ge3 C_3 700.0 1.9700 - Ge3 C_22 700.0 1.8700 - Ge3 C_21 700.0 1.8700 - Ge3 C_2 700.0 1.8700 - Ge3 C_R2 700.0 1.9000 - Ge3 C_R1 700.0 1.9000 - Ge3 C_R 700.0 1.9000 - Ge3 C_11 700.0 1.8020 - Ge3 C_1 700.0 1.8020 - Ge3 N_3 700.0 1.9020 - Ge3 N_2 700.0 1.8150 - Ge3 N_R 700.0 1.8500 - Ge3 N_1 700.0 1.7560 - Ge3 O_3 700.0 1.8600 - Ge3 O_2 700.0 1.7600 - Ge3 O_R 700.0 1.8600 - Ge3 O_1 700.0 1.7280 - Ge3 F_ 700.0 1.8110 - Ge3 Al3 700.0 2.2470 - Ge3 Si3 700.0 2.1370 - Ge3 P_3 700.0 2.0900 - Ge3 S_3 700.0 2.2400 - Ge3 Cl 700.0 2.1970 - Ge3 Ga3 700.0 2.4100 - Ge3 Ge3 700.0 2.4100 - As3 H_ 700.0 1.5300 - As3 H___A 700.0 1.5300 - As3 H___b 700.0 1.7100 - As3 B_3 700.0 2.0800 - As3 B_2 700.0 1.9900 - As3 C_34 700.0 1.9700 - As3 C_33 700.0 1.9700 - As3 C_32 700.0 1.9700 - As3 C_31 700.0 1.9700 - As3 C_3 700.0 1.9700 - As3 C_22 700.0 1.8700 - As3 C_21 700.0 1.8700 - As3 C_2 700.0 1.8700 - As3 C_R2 700.0 1.9000 - As3 C_R1 700.0 1.9000 - As3 C_R 700.0 1.9000 - As3 C_11 700.0 1.8020 - As3 C_1 700.0 1.8020 - As3 N_3 700.0 1.9020 - As3 N_2 700.0 1.8150 - As3 N_R 700.0 1.8500 - As3 N_1 700.0 1.7560 - As3 O_3 700.0 1.8600 - As3 O_2 700.0 1.7600 - As3 O_R 700.0 1.8600 - As3 O_1 700.0 1.7280 - As3 F_ 700.0 1.8110 - As3 Al3 700.0 2.2470 - As3 Si3 700.0 2.1370 - As3 P_3 700.0 2.0900 - As3 S_3 700.0 2.2400 - As3 Cl 700.0 2.1970 - As3 Ga3 700.0 2.4100 - As3 Ge3 700.0 2.4100 - As3 As3 700.0 2.4100 - Se3 H_ 700.0 1.5300 - Se3 H___A 700.0 1.5300 - Se3 H___b 700.0 1.7100 - Se3 B_3 700.0 2.0800 - Se3 B_2 700.0 1.9900 - Se3 C_34 700.0 1.9700 - Se3 C_33 700.0 1.9700 - Se3 C_32 700.0 1.9700 - Se3 C_31 700.0 1.9700 - Se3 C_3 700.0 1.9700 - Se3 C_22 700.0 1.8700 - Se3 C_21 700.0 1.8700 - Se3 C_2 700.0 1.8700 - Se3 C_R2 700.0 1.9000 - Se3 C_R1 700.0 1.9000 - Se3 C_R 700.0 1.9000 - Se3 C_11 700.0 1.8020 - Se3 C_1 700.0 1.8020 - Se3 N_3 700.0 1.9020 - Se3 N_2 700.0 1.8150 - Se3 N_R 700.0 1.8500 - Se3 N_1 700.0 1.7560 - Se3 O_3 700.0 1.8600 - Se3 O_2 700.0 1.7600 - Se3 O_R 700.0 1.8600 - Se3 O_1 700.0 1.7280 - Se3 F_ 700.0 1.8110 - Se3 Al3 700.0 2.2470 - Se3 Si3 700.0 2.1370 - Se3 P_3 700.0 2.0900 - Se3 S_3 700.0 2.2400 - Se3 Cl 700.0 2.1970 - Se3 Ga3 700.0 2.4100 - Se3 Ge3 700.0 2.4100 - Se3 As3 700.0 2.4100 - Se3 Se3 700.0 2.4100 - Br H_ 700.0 1.4870 - Br H___A 700.0 1.4870 - Br H___b 700.0 1.6670 - Br B_3 700.0 2.0370 - Br B_2 700.0 1.9470 - Br C_34 700.0 1.9270 - Br C_33 700.0 1.9270 - Br C_32 700.0 1.9270 - Br C_31 700.0 1.9270 - Br C_3 700.0 1.9270 - Br C_22 700.0 1.8270 - Br C_21 700.0 1.8270 - Br C_2 700.0 1.8270 - Br C_R2 700.0 1.8570 - Br C_R1 700.0 1.8570 - Br C_R 700.0 1.8570 - Br C_11 700.0 1.7590 - Br C_1 700.0 1.7590 - Br N_3 700.0 1.8590 - Br N_2 700.0 1.7720 - Br N_R 700.0 1.8070 - Br N_1 700.0 1.7130 - Br O_3 700.0 1.8170 - Br O_2 700.0 1.7170 - Br O_R 700.0 1.8170 - Br O_1 700.0 1.6850 - Br F_ 700.0 1.7680 - Br Al3 700.0 2.2040 - Br Si3 700.0 2.0940 - Br P_3 700.0 2.0470 - Br S_3 700.0 2.1970 - Br Cl 700.0 2.1540 - Br Ga3 700.0 2.3670 - Br Ge3 700.0 2.3670 - Br As3 700.0 2.3670 - Br Se3 700.0 2.3670 - Br Br 700.0 2.3240 - In3 H_ 700.0 1.7100 - In3 H___A 700.0 1.7100 - In3 H___b 700.0 1.8900 - In3 B_3 700.0 2.2600 - In3 B_2 700.0 2.1700 - In3 C_34 700.0 2.1500 - In3 C_33 700.0 2.1500 - In3 C_32 700.0 2.1500 - In3 C_31 700.0 2.1500 - In3 C_3 700.0 2.1500 - In3 C_22 700.0 2.0500 - In3 C_21 700.0 2.0500 - In3 C_2 700.0 2.0500 - In3 C_R2 700.0 2.0800 - In3 C_R1 700.0 2.0800 - In3 C_R 700.0 2.0800 - In3 C_11 700.0 1.9820 - In3 C_1 700.0 1.9820 - In3 N_3 700.0 2.0820 - In3 N_2 700.0 1.9950 - In3 N_R 700.0 2.0300 - In3 N_1 700.0 1.9360 - In3 O_3 700.0 2.0400 - In3 O_2 700.0 1.9400 - In3 O_R 700.0 2.0400 - In3 O_1 700.0 1.9080 - In3 F_ 700.0 1.9910 - In3 Al3 700.0 2.4270 - In3 Si3 700.0 2.3170 - In3 P_3 700.0 2.2700 - In3 S_3 700.0 2.4200 - In3 Cl 700.0 2.3770 - In3 Ga3 700.0 2.5900 - In3 Ge3 700.0 2.5900 - In3 As3 700.0 2.5900 - In3 Se3 700.0 2.5900 - In3 Br 700.0 2.5470 - In3 In3 700.0 2.7700 - Sn3 H_ 700.0 1.6930 - Sn3 H___A 700.0 1.6930 - Sn3 H___b 700.0 1.8730 - Sn3 B_3 700.0 2.2430 - Sn3 B_2 700.0 2.1530 - Sn3 C_34 700.0 2.1330 - Sn3 C_33 700.0 2.1330 - Sn3 C_32 700.0 2.1330 - Sn3 C_31 700.0 2.1330 - Sn3 C_3 700.0 2.1330 - Sn3 C_22 700.0 2.0330 - Sn3 C_21 700.0 2.0330 - Sn3 C_2 700.0 2.0330 - Sn3 C_R2 700.0 2.0630 - Sn3 C_R1 700.0 2.0630 - Sn3 C_R 700.0 2.0630 - Sn3 C_11 700.0 1.9650 - Sn3 C_1 700.0 1.9650 - Sn3 N_3 700.0 2.0650 - Sn3 N_2 700.0 1.9780 - Sn3 N_R 700.0 2.0130 - Sn3 N_1 700.0 1.9190 - Sn3 O_3 700.0 2.0230 - Sn3 O_2 700.0 1.9230 - Sn3 O_R 700.0 2.0230 - Sn3 O_1 700.0 1.8910 - Sn3 F_ 700.0 1.9740 - Sn3 Al3 700.0 2.4100 - Sn3 Si3 700.0 2.3000 - Sn3 P_3 700.0 2.2530 - Sn3 S_3 700.0 2.4030 - Sn3 Cl 700.0 2.3600 - Sn3 Ga3 700.0 2.5730 - Sn3 Ge3 700.0 2.5730 - Sn3 As3 700.0 2.5730 - Sn3 Se3 700.0 2.5730 - Sn3 Br 700.0 2.5300 - Sn3 In3 700.0 2.7530 - Sn3 Sn3 700.0 2.7360 - Sb3 H_ 700.0 1.7520 - Sb3 H___A 700.0 1.7520 - Sb3 H___b 700.0 1.9320 - Sb3 B_3 700.0 2.3020 - Sb3 B_2 700.0 2.2120 - Sb3 C_34 700.0 2.1920 - Sb3 C_33 700.0 2.1920 - Sb3 C_32 700.0 2.1920 - Sb3 C_31 700.0 2.1920 - Sb3 C_3 700.0 2.1920 - Sb3 C_22 700.0 2.0920 - Sb3 C_21 700.0 2.0920 - Sb3 C_2 700.0 2.0920 - Sb3 C_R2 700.0 2.1220 - Sb3 C_R1 700.0 2.1220 - Sb3 C_R 700.0 2.1220 - Sb3 C_11 700.0 2.0240 - Sb3 C_1 700.0 2.0240 - Sb3 N_3 700.0 2.1240 - Sb3 N_2 700.0 2.0370 - Sb3 N_R 700.0 2.0720 - Sb3 N_1 700.0 1.9780 - Sb3 O_3 700.0 2.0820 - Sb3 O_2 700.0 1.9820 - Sb3 O_R 700.0 2.0820 - Sb3 O_1 700.0 1.9500 - Sb3 F_ 700.0 2.0330 - Sb3 Al3 700.0 2.4690 - Sb3 Si3 700.0 2.3590 - Sb3 P_3 700.0 2.3120 - Sb3 S_3 700.0 2.4620 - Sb3 Cl 700.0 2.4190 - Sb3 Ga3 700.0 2.6320 - Sb3 Ge3 700.0 2.6320 - Sb3 As3 700.0 2.6320 - Sb3 Se3 700.0 2.6320 - Sb3 Br 700.0 2.5890 - Sb3 In3 700.0 2.8120 - Sb3 Sn3 700.0 2.7950 - Sb3 Sb3 700.0 2.8540 - Te3 H_ 700.0 1.6000 - Te3 H___A 700.0 1.6000 - Te3 H___b 700.0 1.7800 - Te3 B_3 700.0 2.1500 - Te3 B_2 700.0 2.0600 - Te3 C_34 700.0 2.0400 - Te3 C_33 700.0 2.0400 - Te3 C_32 700.0 2.0400 - Te3 C_31 700.0 2.0400 - Te3 C_3 700.0 2.0400 - Te3 C_22 700.0 1.9400 - Te3 C_21 700.0 1.9400 - Te3 C_2 700.0 1.9400 - Te3 C_R2 700.0 1.9700 - Te3 C_R1 700.0 1.9700 - Te3 C_R 700.0 1.9700 - Te3 C_11 700.0 1.8720 - Te3 C_1 700.0 1.8720 - Te3 N_3 700.0 1.9720 - Te3 N_2 700.0 1.8850 - Te3 N_R 700.0 1.9200 - Te3 N_1 700.0 1.8260 - Te3 O_3 700.0 1.9300 - Te3 O_2 700.0 1.8300 - Te3 O_R 700.0 1.9300 - Te3 O_1 700.0 1.7980 - Te3 F_ 700.0 1.8810 - Te3 Al3 700.0 2.3170 - Te3 Si3 700.0 2.2070 - Te3 P_3 700.0 2.1600 - Te3 S_3 700.0 2.3100 - Te3 Cl 700.0 2.2670 - Te3 Ga3 700.0 2.4800 - Te3 Ge3 700.0 2.4800 - Te3 As3 700.0 2.4800 - Te3 Se3 700.0 2.4800 - Te3 Br 700.0 2.4370 - Te3 In3 700.0 2.6600 - Te3 Sn3 700.0 2.6430 - Te3 Sb3 700.0 2.7020 - Te3 Te3 700.0 2.5500 - I_ H_ 700.0 1.6800 - I_ H___A 700.0 1.6800 - I_ H___b 700.0 1.8600 - I_ B_3 700.0 2.2300 - I_ B_2 700.0 2.1400 - I_ C_34 700.0 2.1200 - I_ C_33 700.0 2.1200 - I_ C_32 700.0 2.1200 - I_ C_31 700.0 2.1200 - I_ C_3 700.0 2.1200 - I_ C_22 700.0 2.0200 - I_ C_21 700.0 2.0200 - I_ C_2 700.0 2.0200 - I_ C_R2 700.0 2.0500 - I_ C_R1 700.0 2.0500 - I_ C_R 700.0 2.0500 - I_ C_11 700.0 1.9520 - I_ C_1 700.0 1.9520 - I_ N_3 700.0 2.0520 - I_ N_2 700.0 1.9650 - I_ N_R 700.0 2.0000 - I_ N_1 700.0 1.9060 - I_ O_3 700.0 2.0100 - I_ O_2 700.0 1.9100 - I_ O_R 700.0 2.0100 - I_ O_1 700.0 1.8780 - I_ F_ 700.0 1.9610 - I_ Al3 700.0 2.3970 - I_ Si3 700.0 2.2870 - I_ P_3 700.0 2.2400 - I_ S_3 700.0 2.3900 - I_ Cl 700.0 2.3470 - I_ Ga3 700.0 2.5600 - I_ Ge3 700.0 2.5600 - I_ As3 700.0 2.5600 - I_ Se3 700.0 2.5600 - I_ Br 700.0 2.5170 - I_ In3 700.0 2.7400 - I_ Sn3 700.0 2.7230 - I_ Sb3 700.0 2.7820 - I_ Te3 700.0 2.6300 - I_ I_ 700.0 2.7100 - Na H_ 700.0 2.1800 - Na H___A 700.0 2.1800 - Na H___b 700.0 2.3600 - Na B_3 700.0 2.7300 - Na B_2 700.0 2.6400 - Na C_34 700.0 2.6200 - Na C_33 700.0 2.6200 - Na C_32 700.0 2.6200 - Na C_31 700.0 2.6200 - Na C_3 700.0 2.6200 - Na C_22 700.0 2.5200 - Na C_21 700.0 2.5200 - Na C_2 700.0 2.5200 - Na C_R2 700.0 2.5500 - Na C_R1 700.0 2.5500 - Na C_R 700.0 2.5500 - Na C_11 700.0 2.4520 - Na C_1 700.0 2.4520 - Na N_3 700.0 2.5520 - Na N_2 700.0 2.4650 - Na N_R 700.0 2.5000 - Na N_1 700.0 2.4060 - Na O_3 700.0 2.5100 - Na O_2 700.0 2.4100 - Na O_R 700.0 2.5100 - Na O_1 700.0 2.3780 - Na F_ 700.0 2.4610 - Na Al3 700.0 2.8970 - Na Si3 700.0 2.7870 - Na P_3 700.0 2.7400 - Na S_3 700.0 2.8900 - Na Cl 700.0 2.8470 - Na Ga3 700.0 3.0600 - Na Ge3 700.0 3.0600 - Na As3 700.0 3.0600 - Na Se3 700.0 3.0600 - Na Br 700.0 3.0170 - Na In3 700.0 3.2400 - Na Sn3 700.0 3.2230 - Na Sb3 700.0 3.2820 - Na Te3 700.0 3.1300 - Na I_ 700.0 3.2100 - Na Na 700.0 3.7100 - Ca H_ 700.0 2.2600 - Ca H___A 700.0 2.2600 - Ca H___b 700.0 2.4400 - Ca B_3 700.0 2.8100 - Ca B_2 700.0 2.7200 - Ca C_34 700.0 2.7000 - Ca C_33 700.0 2.7000 - Ca C_32 700.0 2.7000 - Ca C_31 700.0 2.7000 - Ca C_3 700.0 2.7000 - Ca C_22 700.0 2.6000 - Ca C_21 700.0 2.6000 - Ca C_2 700.0 2.6000 - Ca C_R2 700.0 2.6300 - Ca C_R1 700.0 2.6300 - Ca C_R 700.0 2.6300 - Ca C_11 700.0 2.5320 - Ca C_1 700.0 2.5320 - Ca N_3 700.0 2.6320 - Ca N_2 700.0 2.5450 - Ca N_R 700.0 2.5800 - Ca N_1 700.0 2.4860 - Ca O_3 700.0 2.5900 - Ca O_2 700.0 2.4900 - Ca O_R 700.0 2.5900 - Ca O_1 700.0 2.4580 - Ca F_ 700.0 2.5410 - Ca Al3 700.0 2.9770 - Ca Si3 700.0 2.8670 - Ca P_3 700.0 2.8200 - Ca S_3 700.0 2.9700 - Ca Cl 700.0 2.9270 - Ca Ga3 700.0 3.1400 - Ca Ge3 700.0 3.1400 - Ca As3 700.0 3.1400 - Ca Se3 700.0 3.1400 - Ca Br 700.0 3.0970 - Ca In3 700.0 3.3200 - Ca Sn3 700.0 3.3030 - Ca Sb3 700.0 3.3620 - Ca Te3 700.0 3.2100 - Ca I_ 700.0 3.2900 - Ca Na 700.0 3.7900 - Ca Ca 700.0 3.8700 - Ti H_ 700.0 1.7500 - Ti H___A 700.0 1.7500 - Ti H___b 700.0 1.9300 - Ti B_3 700.0 2.3000 - Ti B_2 700.0 2.2100 - Ti C_34 700.0 2.1900 - Ti C_33 700.0 2.1900 - Ti C_32 700.0 2.1900 - Ti C_31 700.0 2.1900 - Ti C_3 700.0 2.1900 - Ti C_22 700.0 2.0900 - Ti C_21 700.0 2.0900 - Ti C_2 700.0 2.0900 - Ti C_R2 700.0 2.1200 - Ti C_R1 700.0 2.1200 - Ti C_R 700.0 2.1200 - Ti C_11 700.0 2.0220 - Ti C_1 700.0 2.0220 - Ti N_3 700.0 2.1220 - Ti N_2 700.0 2.0350 - Ti N_R 700.0 2.0700 - Ti N_1 700.0 1.9760 - Ti O_3 700.0 2.0800 - Ti O_2 700.0 1.9800 - Ti O_R 700.0 2.0800 - Ti O_1 700.0 1.9480 - Ti F_ 700.0 2.0310 - Ti Al3 700.0 2.4670 - Ti Si3 700.0 2.3570 - Ti P_3 700.0 2.3100 - Ti S_3 700.0 2.4600 - Ti Cl 700.0 2.4170 - Ti Ga3 700.0 2.6300 - Ti Ge3 700.0 2.6300 - Ti As3 700.0 2.6300 - Ti Se3 700.0 2.6300 - Ti Br 700.0 2.5870 - Ti In3 700.0 2.8100 - Ti Sn3 700.0 2.7930 - Ti Sb3 700.0 2.8520 - Ti Te3 700.0 2.7000 - Ti I_ 700.0 2.7800 - Ti Na 700.0 3.2800 - Ti Ca 700.0 3.3600 - Ti Ti 700.0 2.8500 - Fe H_ 700.0 1.6050 - Fe H___A 700.0 1.6050 - Fe H___b 700.0 1.7850 - Fe B_3 700.0 2.1550 - Fe B_2 700.0 2.0650 - Fe C_34 700.0 2.0450 - Fe C_33 700.0 2.0450 - Fe C_32 700.0 2.0450 - Fe C_31 700.0 2.0450 - Fe C_3 700.0 2.0450 - Fe C_22 700.0 1.9450 - Fe C_21 700.0 1.9450 - Fe C_2 700.0 1.9450 - Fe C_R2 700.0 1.9750 - Fe C_R1 700.0 1.9750 - Fe C_R 700.0 1.9750 - Fe C_11 700.0 1.8770 - Fe C_1 700.0 1.8770 - Fe N_3 700.0 1.9770 - Fe N_2 700.0 1.8900 - Fe N_R 700.0 1.9250 - Fe N_1 700.0 1.8310 - Fe O_3 700.0 1.9350 - Fe O_2 700.0 1.8350 - Fe O_R 700.0 1.9350 - Fe O_1 700.0 1.8030 - Fe F_ 700.0 1.8860 - Fe Al3 700.0 2.3220 - Fe Si3 700.0 2.2120 - Fe P_3 700.0 2.1650 - Fe S_3 700.0 2.3150 - Fe Cl 700.0 2.2720 - Fe Ga3 700.0 2.4850 - Fe Ge3 700.0 2.4850 - Fe As3 700.0 2.4850 - Fe Se3 700.0 2.4850 - Fe Br 700.0 2.4420 - Fe In3 700.0 2.6650 - Fe Sn3 700.0 2.6480 - Fe Sb3 700.0 2.7070 - Fe Te3 700.0 2.5550 - Fe I_ 700.0 2.6350 - Fe Na 700.0 3.1350 - Fe Ca 700.0 3.2150 - Fe Ti 700.0 2.7050 - Fe Fe 700.0 2.5600 - Zn H_ 700.0 1.6500 - Zn H___A 700.0 1.6500 - Zn H___b 700.0 1.8300 - Zn B_3 700.0 2.2000 - Zn B_2 700.0 2.1100 - Zn C_34 700.0 2.0900 - Zn C_33 700.0 2.0900 - Zn C_32 700.0 2.0900 - Zn C_31 700.0 2.0900 - Zn C_3 700.0 2.0900 - Zn C_22 700.0 1.9900 - Zn C_21 700.0 1.9900 - Zn C_2 700.0 1.9900 - Zn C_R2 700.0 2.0200 - Zn C_R1 700.0 2.0200 - Zn C_R 700.0 2.0200 - Zn C_11 700.0 1.9220 - Zn C_1 700.0 1.9220 - Zn N_3 700.0 2.0220 - Zn N_2 700.0 1.9350 - Zn N_R 700.0 1.9700 - Zn N_1 700.0 1.8760 - Zn O_3 700.0 1.9800 - Zn O_2 700.0 1.8800 - Zn O_R 700.0 1.9800 - Zn O_1 700.0 1.8480 - Zn F_ 700.0 1.9310 - Zn Al3 700.0 2.3670 - Zn Si3 700.0 2.2570 - Zn P_3 700.0 2.2100 - Zn S_3 700.0 2.3600 - Zn Cl 700.0 2.3170 - Zn Ga3 700.0 2.5300 - Zn Ge3 700.0 2.5300 - Zn As3 700.0 2.5300 - Zn Se3 700.0 2.5300 - Zn Br 700.0 2.4870 - Zn In3 700.0 2.7100 - Zn Sn3 700.0 2.6930 - Zn Sb3 700.0 2.7520 - Zn Te3 700.0 2.6000 - Zn I_ 700.0 2.6800 - Zn Na 700.0 3.1800 - Zn Ca 700.0 3.2600 - Zn Ti 700.0 2.7500 - Zn Fe 700.0 2.6050 - Zn Zn 700.0 2.6500 - Tc H_ 700.0 1.6715 - Tc H___A 700.0 1.6715 - Tc H___b 700.0 1.8515 - Tc B_3 700.0 2.2215 - Tc B_2 700.0 2.1315 - Tc C_34 700.0 2.1115 - Tc C_33 700.0 2.1115 - Tc C_32 700.0 2.1115 - Tc C_31 700.0 2.1115 - Tc C_3 700.0 2.1115 - Tc C_22 700.0 2.0115 - Tc C_21 700.0 2.0115 - Tc C_2 700.0 2.0115 - Tc C_R2 700.0 2.0415 - Tc C_R1 700.0 2.0415 - Tc C_R 700.0 2.0415 - Tc C_11 700.0 1.9435 - Tc C_1 700.0 1.9435 - Tc N_3 700.0 2.0435 - Tc N_2 700.0 1.9565 - Tc N_R 700.0 1.9915 - Tc N_1 700.0 1.8975 - Tc O_3 700.0 2.0015 - Tc O_2 700.0 1.9015 - Tc O_R 700.0 2.0015 - Tc O_1 700.0 1.8695 - Tc F_ 700.0 1.9525 - Tc Al3 700.0 2.3885 - Tc Si3 700.0 2.2785 - Tc P_3 700.0 2.2315 - Tc S_3 700.0 2.3815 - Tc Cl 700.0 2.3385 - Tc Ga3 700.0 2.5515 - Tc Ge3 700.0 2.5515 - Tc As3 700.0 2.5515 - Tc Se3 700.0 2.5515 - Tc Br 700.0 2.5085 - Tc In3 700.0 2.7315 - Tc Sn3 700.0 2.7145 - Tc Sb3 700.0 2.7735 - Tc Te3 700.0 2.6215 - Tc I_ 700.0 2.7015 - Tc Na 700.0 3.2015 - Tc Ca 700.0 3.2815 - Tc Ti 700.0 2.7715 - Tc Fe 700.0 2.6265 - Tc Zn 700.0 2.6715 - Tc Tc 700.0 2.6930 - Ru H_ 700.0 1.6500 - Ru H___A 700.0 1.6500 - Ru H___b 700.0 1.8300 - Ru B_3 700.0 2.2000 - Ru B_2 700.0 2.1100 - Ru C_34 700.0 2.0900 - Ru C_33 700.0 2.0900 - Ru C_32 700.0 2.0900 - Ru C_31 700.0 2.0900 - Ru C_3 700.0 2.0900 - Ru C_22 700.0 1.9900 - Ru C_21 700.0 1.9900 - Ru C_2 700.0 1.9900 - Ru C_R2 700.0 2.0200 - Ru C_R1 700.0 2.0200 - Ru C_R 700.0 2.0200 - Ru C_11 700.0 1.9220 - Ru C_1 700.0 1.9220 - Ru N_3 700.0 2.0220 - Ru N_2 700.0 1.9350 - Ru N_R 700.0 1.9700 - Ru N_1 700.0 1.8760 - Ru O_3 700.0 1.9800 - Ru O_2 700.0 1.8800 - Ru O_R 700.0 1.9800 - Ru O_1 700.0 1.8480 - Ru F_ 700.0 1.9310 - Ru Al3 700.0 2.3670 - Ru Si3 700.0 2.2570 - Ru P_3 700.0 2.2100 - Ru S_3 700.0 2.3600 - Ru Cl 700.0 2.3170 - Ru Ga3 700.0 2.5300 - Ru Ge3 700.0 2.5300 - Ru As3 700.0 2.5300 - Ru Se3 700.0 2.5300 - Ru Br 700.0 2.4870 - Ru In3 700.0 2.7100 - Ru Sn3 700.0 2.6930 - Ru Sb3 700.0 2.7520 - Ru Te3 700.0 2.6000 - Ru I_ 700.0 2.6800 - Ru Na 700.0 3.1800 - Ru Ca 700.0 3.2600 - Ru Ti 700.0 2.7500 - Ru Fe 700.0 2.6050 - Ru Zn 700.0 2.6500 - Ru Tc 700.0 2.6715 - Ru Ru 700.0 2.6500 -three-body bond kcal -H___b X X 100.0 90.0000 -B_3 X X 100.0 109.4710 -B_2 X X 100.0 120.0000 -C_34 X X 100.0 109.4710 -C_33 X X 100.0 109.4710 -C_32 X X 100.0 109.4710 -C_31 X X 100.0 109.4710 -C_3 X X 100.0 109.4710 -C_22 X X 100.0 120.0000 -C_21 X X 100.0 120.0000 -C_2 X X 100.0 120.0000 -C_R2 X X 100.0 120.0000 -C_R1 X X 100.0 120.0000 -C_R X X 100.0 120.0000 -C_11 X X 100.0 180.0000 -C_1 X X 100.0 180.0000 -N_3 X X 100.0 106.7000 -N_2 X X 100.0 120.0000 -N_R X X 100.0 120.0000 -N_1 X X 100.0 180.0000 -O_3 X X 100.0 104.5100 -O_2 X X 100.0 120.0000 -O_R X X 100.0 120.0000 -Al3 X X 100.0 109.4710 -Si3 X X 100.0 109.4710 -P_3 X X 100.0 93.3000 -S_3 X X 100.0 92.1000 -Ga3 X X 100.0 109.4710 -Ge3 X X 100.0 109.4710 -As3 X X 100.0 92.1000 -Se3 X X 100.0 90.6000 -In3 X X 100.0 109.4710 -Sn3 X X 100.0 109.4710 -Sb3 X X 100.0 91.6000 -Te3 X X 100.0 90.3000 -Na X X 100.0 90.0000 -Ca X X 100.0 90.0000 -Ti X X 100.0 90.0000 -Fe X X 100.0 90.0000 -Zn X X 100.0 109.4710 -Tc X X 100.0 90.0000 -Ru X X 100.0 90.0000 -torsion bond kcal dreiding single -X B_3 B_3 X 1.0 -3 180.00 -B_3 B_2 B_3 X 1.0 -3 180.00 -B_2 B_2 B_3 X 1/2 -6 0.00 -C_34 B_2 B_3 X 1.0 -3 180.00 -C_33 B_2 B_3 X 1.0 -3 180.00 -C_32 B_2 B_3 X 1.0 -3 180.00 -C_31 B_2 B_3 X 1.0 -3 180.00 -C_3 B_2 B_3 X 1.0 -3 180.00 -C_22 B_2 B_3 X 1/2 -6 0.00 -C_21 B_2 B_3 X 1/2 -6 0.00 -C_2 B_2 B_3 X 1/2 -6 0.00 -C_R2 B_2 B_3 X 1/2 -6 0.00 -C_R1 B_2 B_3 X 1/2 -6 0.00 -C_R B_2 B_3 X 1/2 -6 0.00 -N_3 B_2 B_3 X 1.0 -3 180.00 -N_R B_2 B_3 X 1/2 -6 0.00 -N_2 B_2 B_3 X 1/2 -6 0.00 -O_3 B_2 B_3 X 1.0 -3 180.00 -O_R B_2 B_3 X 1/2 -6 0.00 -O_2 B_2 B_3 X 1/2 -6 0.00 -Al3 B_2 B_3 X 1.0 -3 180.00 -Si3 B_2 B_3 X 1.0 -3 180.00 -P_3 B_2 B_3 X 1.0 -3 180.00 -S_3 B_2 B_3 X 1.0 -3 180.00 -Ga3 B_2 B_3 X 1.0 -3 180.00 -Ge3 B_2 B_3 X 1.0 -3 180.00 -As3 B_2 B_3 X 1.0 -3 180.00 -Se3 B_2 B_3 X 1.0 -3 180.00 -In3 B_2 B_3 X 1.0 -3 180.00 -Sn3 B_2 B_3 X 1.0 -3 180.00 -Sb3 B_2 B_3 X 1.0 -3 180.00 -Te3 B_2 B_3 X 1.0 -3 180.00 -F_ B_2 B_3 X 1.0 -3 180.00 -Cl B_2 B_3 X 1.0 -3 180.00 -Br B_2 B_3 X 1.0 -3 180.00 -I_ B_2 B_3 X 1.0 -3 180.00 -H_ B_2 B_3 X 1.0 -3 180.00 -H___A B_2 B_3 X 1.0 -3 180.00 -H___b B_2 B_3 X 1.0 -3 180.00 -C_11 B_2 B_3 X 1.0 -3 180.00 -C_1 B_2 B_3 X 1.0 -3 180.00 -N_1 B_2 B_3 X 1.0 -3 180.00 -O_1 B_2 B_3 X 1.0 -3 180.00 -X B_2 B_2 X 2.5 -2 0.00 -B_3 B_2 C_32 X 1.0 -3 180.00 -B_2 B_2 C_32 X 1/2 -6 0.00 -C_34 B_2 C_32 X 1.0 -3 180.00 -C_33 B_2 C_32 X 1.0 -3 180.00 -C_32 B_2 C_32 X 1.0 -3 180.00 -C_31 B_2 C_32 X 1.0 -3 180.00 -C_3 B_2 C_32 X 1.0 -3 180.00 -C_22 B_2 C_32 X 1/2 -6 0.00 -C_21 B_2 C_32 X 1/2 -6 0.00 -C_2 B_2 C_32 X 1/2 -6 0.00 -C_R2 B_2 C_32 X 1/2 -6 0.00 -C_R1 B_2 C_32 X 1/2 -6 0.00 -C_R B_2 C_32 X 1/2 -6 0.00 -N_3 B_2 C_32 X 1.0 -3 180.00 -N_R B_2 C_32 X 1/2 -6 0.00 -N_2 B_2 C_32 X 1/2 -6 0.00 -O_3 B_2 C_32 X 1.0 -3 180.00 -O_R B_2 C_32 X 1/2 -6 0.00 -O_2 B_2 C_32 X 1/2 -6 0.00 -Al3 B_2 C_32 X 1.0 -3 180.00 -Si3 B_2 C_32 X 1.0 -3 180.00 -P_3 B_2 C_32 X 1.0 -3 180.00 -S_3 B_2 C_32 X 1.0 -3 180.00 -Ga3 B_2 C_32 X 1.0 -3 180.00 -Ge3 B_2 C_32 X 1.0 -3 180.00 -As3 B_2 C_32 X 1.0 -3 180.00 -Se3 B_2 C_32 X 1.0 -3 180.00 -In3 B_2 C_32 X 1.0 -3 180.00 -Sn3 B_2 C_32 X 1.0 -3 180.00 -Sb3 B_2 C_32 X 1.0 -3 180.00 -Te3 B_2 C_32 X 1.0 -3 180.00 -F_ B_2 C_32 X 1.0 -3 180.00 -Cl B_2 C_32 X 1.0 -3 180.00 -Br B_2 C_32 X 1.0 -3 180.00 -I_ B_2 C_32 X 1.0 -3 180.00 -H_ B_2 C_32 X 1.0 -3 180.00 -H___A B_2 C_32 X 1.0 -3 180.00 -H___b B_2 C_32 X 1.0 -3 180.00 -C_11 B_2 C_32 X 1.0 -3 180.00 -C_1 B_2 C_32 X 1.0 -3 180.00 -N_1 B_2 C_32 X 1.0 -3 180.00 -O_1 B_2 C_32 X 1.0 -3 180.00 -X C_32 C_32 X 1.0 -3 180.00 -X C_31 B_3 X 1.0 -3 180.00 -B_3 B_2 C_31 X 1.0 -3 180.00 -B_2 B_2 C_31 X 1/2 -6 0.00 -C_34 B_2 C_31 X 1.0 -3 180.00 -C_33 B_2 C_31 X 1.0 -3 180.00 -C_32 B_2 C_31 X 1.0 -3 180.00 -C_31 B_2 C_31 X 1.0 -3 180.00 -C_3 B_2 C_31 X 1.0 -3 180.00 -C_22 B_2 C_31 X 1/2 -6 0.00 -C_21 B_2 C_31 X 1/2 -6 0.00 -C_2 B_2 C_31 X 1/2 -6 0.00 -C_R2 B_2 C_31 X 1/2 -6 0.00 -C_R1 B_2 C_31 X 1/2 -6 0.00 -C_R B_2 C_31 X 1/2 -6 0.00 -N_3 B_2 C_31 X 1.0 -3 180.00 -N_R B_2 C_31 X 1/2 -6 0.00 -N_2 B_2 C_31 X 1/2 -6 0.00 -O_3 B_2 C_31 X 1.0 -3 180.00 -O_R B_2 C_31 X 1/2 -6 0.00 -O_2 B_2 C_31 X 1/2 -6 0.00 -Al3 B_2 C_31 X 1.0 -3 180.00 -Si3 B_2 C_31 X 1.0 -3 180.00 -P_3 B_2 C_31 X 1.0 -3 180.00 -S_3 B_2 C_31 X 1.0 -3 180.00 -Ga3 B_2 C_31 X 1.0 -3 180.00 -Ge3 B_2 C_31 X 1.0 -3 180.00 -As3 B_2 C_31 X 1.0 -3 180.00 -Se3 B_2 C_31 X 1.0 -3 180.00 -In3 B_2 C_31 X 1.0 -3 180.00 -Sn3 B_2 C_31 X 1.0 -3 180.00 -Sb3 B_2 C_31 X 1.0 -3 180.00 -Te3 B_2 C_31 X 1.0 -3 180.00 -F_ B_2 C_31 X 1.0 -3 180.00 -Cl B_2 C_31 X 1.0 -3 180.00 -Br B_2 C_31 X 1.0 -3 180.00 -I_ B_2 C_31 X 1.0 -3 180.00 -H_ B_2 C_31 X 1.0 -3 180.00 -H___A B_2 C_31 X 1.0 -3 180.00 -H___b B_2 C_31 X 1.0 -3 180.00 -C_11 B_2 C_31 X 1.0 -3 180.00 -C_1 B_2 C_31 X 1.0 -3 180.00 -N_1 B_2 C_31 X 1.0 -3 180.00 -O_1 B_2 C_31 X 1.0 -3 180.00 -X C_31 C_32 X 1.0 -3 180.00 -X C_31 C_31 X 1.0 -3 180.00 -X C_3 B_3 X 1.0 -3 180.00 -B_3 B_2 C_3 X 1.0 -3 180.00 -B_2 B_2 C_3 X 1/2 -6 0.00 -C_34 B_2 C_3 X 1.0 -3 180.00 -C_33 B_2 C_3 X 1.0 -3 180.00 -C_32 B_2 C_3 X 1.0 -3 180.00 -C_31 B_2 C_3 X 1.0 -3 180.00 -C_3 B_2 C_3 X 1.0 -3 180.00 -C_22 B_2 C_3 X 1/2 -6 0.00 -C_21 B_2 C_3 X 1/2 -6 0.00 -C_2 B_2 C_3 X 1/2 -6 0.00 -C_R2 B_2 C_3 X 1/2 -6 0.00 -C_R1 B_2 C_3 X 1/2 -6 0.00 -C_R B_2 C_3 X 1/2 -6 0.00 -N_3 B_2 C_3 X 1.0 -3 180.00 -N_R B_2 C_3 X 1/2 -6 0.00 -N_2 B_2 C_3 X 1/2 -6 0.00 -O_3 B_2 C_3 X 1.0 -3 180.00 -O_R B_2 C_3 X 1/2 -6 0.00 -O_2 B_2 C_3 X 1/2 -6 0.00 -Al3 B_2 C_3 X 1.0 -3 180.00 -Si3 B_2 C_3 X 1.0 -3 180.00 -P_3 B_2 C_3 X 1.0 -3 180.00 -S_3 B_2 C_3 X 1.0 -3 180.00 -Ga3 B_2 C_3 X 1.0 -3 180.00 -Ge3 B_2 C_3 X 1.0 -3 180.00 -As3 B_2 C_3 X 1.0 -3 180.00 -Se3 B_2 C_3 X 1.0 -3 180.00 -In3 B_2 C_3 X 1.0 -3 180.00 -Sn3 B_2 C_3 X 1.0 -3 180.00 -Sb3 B_2 C_3 X 1.0 -3 180.00 -Te3 B_2 C_3 X 1.0 -3 180.00 -F_ B_2 C_3 X 1.0 -3 180.00 -Cl B_2 C_3 X 1.0 -3 180.00 -Br B_2 C_3 X 1.0 -3 180.00 -I_ B_2 C_3 X 1.0 -3 180.00 -H_ B_2 C_3 X 1.0 -3 180.00 -H___A B_2 C_3 X 1.0 -3 180.00 -H___b B_2 C_3 X 1.0 -3 180.00 -C_11 B_2 C_3 X 1.0 -3 180.00 -C_1 B_2 C_3 X 1.0 -3 180.00 -N_1 B_2 C_3 X 1.0 -3 180.00 -O_1 B_2 C_3 X 1.0 -3 180.00 -X C_3 C_31 X 1.0 -3 180.00 -X C_3 C_3 X 1.0 -3 180.00 -B_3 C_21 B_3 X 1.0 -3 180.00 -B_2 C_21 B_3 X 1/2 -6 0.00 -C_34 C_21 B_3 X 1.0 -3 180.00 -C_33 C_21 B_3 X 1.0 -3 180.00 -C_32 C_21 B_3 X 1.0 -3 180.00 -C_31 C_21 B_3 X 1.0 -3 180.00 -C_3 C_21 B_3 X 1.0 -3 180.00 -C_22 C_21 B_3 X 1/2 -6 0.00 -C_21 C_21 B_3 X 1/2 -6 0.00 -C_2 C_21 B_3 X 1/2 -6 0.00 -C_R2 C_21 B_3 X 1/2 -6 0.00 -C_R1 C_21 B_3 X 1/2 -6 0.00 -C_R C_21 B_3 X 1/2 -6 0.00 -N_3 C_21 B_3 X 1.0 -3 180.00 -N_R C_21 B_3 X 1/2 -6 0.00 -N_2 C_21 B_3 X 1/2 -6 0.00 -O_3 C_21 B_3 X 1.0 -3 180.00 -O_R C_21 B_3 X 1/2 -6 0.00 -O_2 C_21 B_3 X 1/2 -6 0.00 -Al3 C_21 B_3 X 1.0 -3 180.00 -Si3 C_21 B_3 X 1.0 -3 180.00 -P_3 C_21 B_3 X 1.0 -3 180.00 -S_3 C_21 B_3 X 1.0 -3 180.00 -Ga3 C_21 B_3 X 1.0 -3 180.00 -Ge3 C_21 B_3 X 1.0 -3 180.00 -As3 C_21 B_3 X 1.0 -3 180.00 -Se3 C_21 B_3 X 1.0 -3 180.00 -In3 C_21 B_3 X 1.0 -3 180.00 -Sn3 C_21 B_3 X 1.0 -3 180.00 -Sb3 C_21 B_3 X 1.0 -3 180.00 -Te3 C_21 B_3 X 1.0 -3 180.00 -F_ C_21 B_3 X 1.0 -3 180.00 -Cl C_21 B_3 X 1.0 -3 180.00 -Br C_21 B_3 X 1.0 -3 180.00 -I_ C_21 B_3 X 1.0 -3 180.00 -H_ C_21 B_3 X 1.0 -3 180.00 -H___A C_21 B_3 X 1.0 -3 180.00 -H___b C_21 B_3 X 1.0 -3 180.00 -C_11 C_21 B_3 X 1.0 -3 180.00 -C_1 C_21 B_3 X 1.0 -3 180.00 -N_1 C_21 B_3 X 1.0 -3 180.00 -O_1 C_21 B_3 X 1.0 -3 180.00 -X C_21 B_2 X 2.5 -2 0.00 -B_3 C_21 C_32 X 1.0 -3 180.00 -B_2 C_21 C_32 X 1/2 -6 0.00 -C_34 C_21 C_32 X 1.0 -3 180.00 -C_33 C_21 C_32 X 1.0 -3 180.00 -C_32 C_21 C_32 X 1.0 -3 180.00 -C_31 C_21 C_32 X 1.0 -3 180.00 -C_3 C_21 C_32 X 1.0 -3 180.00 -C_22 C_21 C_32 X 1/2 -6 0.00 -C_21 C_21 C_32 X 1/2 -6 0.00 -C_2 C_21 C_32 X 1/2 -6 0.00 -C_R2 C_21 C_32 X 1/2 -6 0.00 -C_R1 C_21 C_32 X 1/2 -6 0.00 -C_R C_21 C_32 X 1/2 -6 0.00 -N_3 C_21 C_32 X 1.0 -3 180.00 -N_R C_21 C_32 X 1/2 -6 0.00 -N_2 C_21 C_32 X 1/2 -6 0.00 -O_3 C_21 C_32 X 1.0 -3 180.00 -O_R C_21 C_32 X 1/2 -6 0.00 -O_2 C_21 C_32 X 1/2 -6 0.00 -Al3 C_21 C_32 X 1.0 -3 180.00 -Si3 C_21 C_32 X 1.0 -3 180.00 -P_3 C_21 C_32 X 1.0 -3 180.00 -S_3 C_21 C_32 X 1.0 -3 180.00 -Ga3 C_21 C_32 X 1.0 -3 180.00 -Ge3 C_21 C_32 X 1.0 -3 180.00 -As3 C_21 C_32 X 1.0 -3 180.00 -Se3 C_21 C_32 X 1.0 -3 180.00 -In3 C_21 C_32 X 1.0 -3 180.00 -Sn3 C_21 C_32 X 1.0 -3 180.00 -Sb3 C_21 C_32 X 1.0 -3 180.00 -Te3 C_21 C_32 X 1.0 -3 180.00 -F_ C_21 C_32 X 1.0 -3 180.00 -Cl C_21 C_32 X 1.0 -3 180.00 -Br C_21 C_32 X 1.0 -3 180.00 -I_ C_21 C_32 X 1.0 -3 180.00 -H_ C_21 C_32 X 1.0 -3 180.00 -H___A C_21 C_32 X 1.0 -3 180.00 -H___b C_21 C_32 X 1.0 -3 180.00 -C_11 C_21 C_32 X 1.0 -3 180.00 -C_1 C_21 C_32 X 1.0 -3 180.00 -N_1 C_21 C_32 X 1.0 -3 180.00 -O_1 C_21 C_32 X 1.0 -3 180.00 -B_3 C_21 C_31 X 1.0 -3 180.00 -B_2 C_21 C_31 X 1/2 -6 0.00 -C_34 C_21 C_31 X 1.0 -3 180.00 -C_33 C_21 C_31 X 1.0 -3 180.00 -C_32 C_21 C_31 X 1.0 -3 180.00 -C_31 C_21 C_31 X 1.0 -3 180.00 -C_3 C_21 C_31 X 1.0 -3 180.00 -C_22 C_21 C_31 X 1/2 -6 0.00 -C_21 C_21 C_31 X 1/2 -6 0.00 -C_2 C_21 C_31 X 1/2 -6 0.00 -C_R2 C_21 C_31 X 1/2 -6 0.00 -C_R1 C_21 C_31 X 1/2 -6 0.00 -C_R C_21 C_31 X 1/2 -6 0.00 -N_3 C_21 C_31 X 1.0 -3 180.00 -N_R C_21 C_31 X 1/2 -6 0.00 -N_2 C_21 C_31 X 1/2 -6 0.00 -O_3 C_21 C_31 X 1.0 -3 180.00 -O_R C_21 C_31 X 1/2 -6 0.00 -O_2 C_21 C_31 X 1/2 -6 0.00 -Al3 C_21 C_31 X 1.0 -3 180.00 -Si3 C_21 C_31 X 1.0 -3 180.00 -P_3 C_21 C_31 X 1.0 -3 180.00 -S_3 C_21 C_31 X 1.0 -3 180.00 -Ga3 C_21 C_31 X 1.0 -3 180.00 -Ge3 C_21 C_31 X 1.0 -3 180.00 -As3 C_21 C_31 X 1.0 -3 180.00 -Se3 C_21 C_31 X 1.0 -3 180.00 -In3 C_21 C_31 X 1.0 -3 180.00 -Sn3 C_21 C_31 X 1.0 -3 180.00 -Sb3 C_21 C_31 X 1.0 -3 180.00 -Te3 C_21 C_31 X 1.0 -3 180.00 -F_ C_21 C_31 X 1.0 -3 180.00 -Cl C_21 C_31 X 1.0 -3 180.00 -Br C_21 C_31 X 1.0 -3 180.00 -I_ C_21 C_31 X 1.0 -3 180.00 -H_ C_21 C_31 X 1.0 -3 180.00 -H___A C_21 C_31 X 1.0 -3 180.00 -H___b C_21 C_31 X 1.0 -3 180.00 -C_11 C_21 C_31 X 1.0 -3 180.00 -C_1 C_21 C_31 X 1.0 -3 180.00 -N_1 C_21 C_31 X 1.0 -3 180.00 -O_1 C_21 C_31 X 1.0 -3 180.00 -B_3 C_21 C_3 X 1.0 -3 180.00 -B_2 C_21 C_3 X 1/2 -6 0.00 -C_34 C_21 C_3 X 1.0 -3 180.00 -C_33 C_21 C_3 X 1.0 -3 180.00 -C_32 C_21 C_3 X 1.0 -3 180.00 -C_31 C_21 C_3 X 1.0 -3 180.00 -C_3 C_21 C_3 X 1.0 -3 180.00 -C_22 C_21 C_3 X 1/2 -6 0.00 -C_21 C_21 C_3 X 1/2 -6 0.00 -C_2 C_21 C_3 X 1/2 -6 0.00 -C_R2 C_21 C_3 X 1/2 -6 0.00 -C_R1 C_21 C_3 X 1/2 -6 0.00 -C_R C_21 C_3 X 1/2 -6 0.00 -N_3 C_21 C_3 X 1.0 -3 180.00 -N_R C_21 C_3 X 1/2 -6 0.00 -N_2 C_21 C_3 X 1/2 -6 0.00 -O_3 C_21 C_3 X 1.0 -3 180.00 -O_R C_21 C_3 X 1/2 -6 0.00 -O_2 C_21 C_3 X 1/2 -6 0.00 -Al3 C_21 C_3 X 1.0 -3 180.00 -Si3 C_21 C_3 X 1.0 -3 180.00 -P_3 C_21 C_3 X 1.0 -3 180.00 -S_3 C_21 C_3 X 1.0 -3 180.00 -Ga3 C_21 C_3 X 1.0 -3 180.00 -Ge3 C_21 C_3 X 1.0 -3 180.00 -As3 C_21 C_3 X 1.0 -3 180.00 -Se3 C_21 C_3 X 1.0 -3 180.00 -In3 C_21 C_3 X 1.0 -3 180.00 -Sn3 C_21 C_3 X 1.0 -3 180.00 -Sb3 C_21 C_3 X 1.0 -3 180.00 -Te3 C_21 C_3 X 1.0 -3 180.00 -F_ C_21 C_3 X 1.0 -3 180.00 -Cl C_21 C_3 X 1.0 -3 180.00 -Br C_21 C_3 X 1.0 -3 180.00 -I_ C_21 C_3 X 1.0 -3 180.00 -H_ C_21 C_3 X 1.0 -3 180.00 -H___A C_21 C_3 X 1.0 -3 180.00 -H___b C_21 C_3 X 1.0 -3 180.00 -C_11 C_21 C_3 X 1.0 -3 180.00 -C_1 C_21 C_3 X 1.0 -3 180.00 -N_1 C_21 C_3 X 1.0 -3 180.00 -O_1 C_21 C_3 X 1.0 -3 180.00 -X C_21 C_21 X 2.5 -2 0.00 -B_3 C_2 B_3 X 1.0 -3 180.00 -B_2 C_2 B_3 X 1/2 -6 0.00 -C_34 C_2 B_3 X 1.0 -3 180.00 -C_33 C_2 B_3 X 1.0 -3 180.00 -C_32 C_2 B_3 X 1.0 -3 180.00 -C_31 C_2 B_3 X 1.0 -3 180.00 -C_3 C_2 B_3 X 1.0 -3 180.00 -C_22 C_2 B_3 X 1/2 -6 0.00 -C_21 C_2 B_3 X 1/2 -6 0.00 -C_2 C_2 B_3 X 1/2 -6 0.00 -C_R2 C_2 B_3 X 1/2 -6 0.00 -C_R1 C_2 B_3 X 1/2 -6 0.00 -C_R C_2 B_3 X 1/2 -6 0.00 -N_3 C_2 B_3 X 1.0 -3 180.00 -N_R C_2 B_3 X 1/2 -6 0.00 -N_2 C_2 B_3 X 1/2 -6 0.00 -O_3 C_2 B_3 X 1.0 -3 180.00 -O_R C_2 B_3 X 1/2 -6 0.00 -O_2 C_2 B_3 X 1/2 -6 0.00 -Al3 C_2 B_3 X 1.0 -3 180.00 -Si3 C_2 B_3 X 1.0 -3 180.00 -P_3 C_2 B_3 X 1.0 -3 180.00 -S_3 C_2 B_3 X 1.0 -3 180.00 -Ga3 C_2 B_3 X 1.0 -3 180.00 -Ge3 C_2 B_3 X 1.0 -3 180.00 -As3 C_2 B_3 X 1.0 -3 180.00 -Se3 C_2 B_3 X 1.0 -3 180.00 -In3 C_2 B_3 X 1.0 -3 180.00 -Sn3 C_2 B_3 X 1.0 -3 180.00 -Sb3 C_2 B_3 X 1.0 -3 180.00 -Te3 C_2 B_3 X 1.0 -3 180.00 -F_ C_2 B_3 X 1.0 -3 180.00 -Cl C_2 B_3 X 1.0 -3 180.00 -Br C_2 B_3 X 1.0 -3 180.00 -I_ C_2 B_3 X 1.0 -3 180.00 -H_ C_2 B_3 X 1.0 -3 180.00 -H___A C_2 B_3 X 1.0 -3 180.00 -H___b C_2 B_3 X 1.0 -3 180.00 -C_11 C_2 B_3 X 1.0 -3 180.00 -C_1 C_2 B_3 X 1.0 -3 180.00 -N_1 C_2 B_3 X 1.0 -3 180.00 -O_1 C_2 B_3 X 1.0 -3 180.00 -X C_2 B_2 X 2.5 -2 0.00 -B_3 C_2 C_32 X 1.0 -3 180.00 -B_2 C_2 C_32 X 1/2 -6 0.00 -C_34 C_2 C_32 X 1.0 -3 180.00 -C_33 C_2 C_32 X 1.0 -3 180.00 -C_32 C_2 C_32 X 1.0 -3 180.00 -C_31 C_2 C_32 X 1.0 -3 180.00 -C_3 C_2 C_32 X 1.0 -3 180.00 -C_22 C_2 C_32 X 1/2 -6 0.00 -C_21 C_2 C_32 X 1/2 -6 0.00 -C_2 C_2 C_32 X 1/2 -6 0.00 -C_R2 C_2 C_32 X 1/2 -6 0.00 -C_R1 C_2 C_32 X 1/2 -6 0.00 -C_R C_2 C_32 X 1/2 -6 0.00 -N_3 C_2 C_32 X 1.0 -3 180.00 -N_R C_2 C_32 X 1/2 -6 0.00 -N_2 C_2 C_32 X 1/2 -6 0.00 -O_3 C_2 C_32 X 1.0 -3 180.00 -O_R C_2 C_32 X 1/2 -6 0.00 -O_2 C_2 C_32 X 1/2 -6 0.00 -Al3 C_2 C_32 X 1.0 -3 180.00 -Si3 C_2 C_32 X 1.0 -3 180.00 -P_3 C_2 C_32 X 1.0 -3 180.00 -S_3 C_2 C_32 X 1.0 -3 180.00 -Ga3 C_2 C_32 X 1.0 -3 180.00 -Ge3 C_2 C_32 X 1.0 -3 180.00 -As3 C_2 C_32 X 1.0 -3 180.00 -Se3 C_2 C_32 X 1.0 -3 180.00 -In3 C_2 C_32 X 1.0 -3 180.00 -Sn3 C_2 C_32 X 1.0 -3 180.00 -Sb3 C_2 C_32 X 1.0 -3 180.00 -Te3 C_2 C_32 X 1.0 -3 180.00 -F_ C_2 C_32 X 1.0 -3 180.00 -Cl C_2 C_32 X 1.0 -3 180.00 -Br C_2 C_32 X 1.0 -3 180.00 -I_ C_2 C_32 X 1.0 -3 180.00 -H_ C_2 C_32 X 1.0 -3 180.00 -H___A C_2 C_32 X 1.0 -3 180.00 -H___b C_2 C_32 X 1.0 -3 180.00 -C_11 C_2 C_32 X 1.0 -3 180.00 -C_1 C_2 C_32 X 1.0 -3 180.00 -N_1 C_2 C_32 X 1.0 -3 180.00 -O_1 C_2 C_32 X 1.0 -3 180.00 -B_3 C_2 C_31 X 1.0 -3 180.00 -B_2 C_2 C_31 X 1/2 -6 0.00 -C_34 C_2 C_31 X 1.0 -3 180.00 -C_33 C_2 C_31 X 1.0 -3 180.00 -C_32 C_2 C_31 X 1.0 -3 180.00 -C_31 C_2 C_31 X 1.0 -3 180.00 -C_3 C_2 C_31 X 1.0 -3 180.00 -C_22 C_2 C_31 X 1/2 -6 0.00 -C_21 C_2 C_31 X 1/2 -6 0.00 -C_2 C_2 C_31 X 1/2 -6 0.00 -C_R2 C_2 C_31 X 1/2 -6 0.00 -C_R1 C_2 C_31 X 1/2 -6 0.00 -C_R C_2 C_31 X 1/2 -6 0.00 -N_3 C_2 C_31 X 1.0 -3 180.00 -N_R C_2 C_31 X 1/2 -6 0.00 -N_2 C_2 C_31 X 1/2 -6 0.00 -O_3 C_2 C_31 X 1.0 -3 180.00 -O_R C_2 C_31 X 1/2 -6 0.00 -O_2 C_2 C_31 X 1/2 -6 0.00 -Al3 C_2 C_31 X 1.0 -3 180.00 -Si3 C_2 C_31 X 1.0 -3 180.00 -P_3 C_2 C_31 X 1.0 -3 180.00 -S_3 C_2 C_31 X 1.0 -3 180.00 -Ga3 C_2 C_31 X 1.0 -3 180.00 -Ge3 C_2 C_31 X 1.0 -3 180.00 -As3 C_2 C_31 X 1.0 -3 180.00 -Se3 C_2 C_31 X 1.0 -3 180.00 -In3 C_2 C_31 X 1.0 -3 180.00 -Sn3 C_2 C_31 X 1.0 -3 180.00 -Sb3 C_2 C_31 X 1.0 -3 180.00 -Te3 C_2 C_31 X 1.0 -3 180.00 -F_ C_2 C_31 X 1.0 -3 180.00 -Cl C_2 C_31 X 1.0 -3 180.00 -Br C_2 C_31 X 1.0 -3 180.00 -I_ C_2 C_31 X 1.0 -3 180.00 -H_ C_2 C_31 X 1.0 -3 180.00 -H___A C_2 C_31 X 1.0 -3 180.00 -H___b C_2 C_31 X 1.0 -3 180.00 -C_11 C_2 C_31 X 1.0 -3 180.00 -C_1 C_2 C_31 X 1.0 -3 180.00 -N_1 C_2 C_31 X 1.0 -3 180.00 -O_1 C_2 C_31 X 1.0 -3 180.00 -B_3 C_2 C_3 X 1.0 -3 180.00 -B_2 C_2 C_3 X 1/2 -6 0.00 -C_34 C_2 C_3 X 1.0 -3 180.00 -C_33 C_2 C_3 X 1.0 -3 180.00 -C_32 C_2 C_3 X 1.0 -3 180.00 -C_31 C_2 C_3 X 1.0 -3 180.00 -C_3 C_2 C_3 X 1.0 -3 180.00 -C_22 C_2 C_3 X 1/2 -6 0.00 -C_21 C_2 C_3 X 1/2 -6 0.00 -C_2 C_2 C_3 X 1/2 -6 0.00 -C_R2 C_2 C_3 X 1/2 -6 0.00 -C_R1 C_2 C_3 X 1/2 -6 0.00 -C_R C_2 C_3 X 1/2 -6 0.00 -N_3 C_2 C_3 X 1.0 -3 180.00 -N_R C_2 C_3 X 1/2 -6 0.00 -N_2 C_2 C_3 X 1/2 -6 0.00 -O_3 C_2 C_3 X 1.0 -3 180.00 -O_R C_2 C_3 X 1/2 -6 0.00 -O_2 C_2 C_3 X 1/2 -6 0.00 -Al3 C_2 C_3 X 1.0 -3 180.00 -Si3 C_2 C_3 X 1.0 -3 180.00 -P_3 C_2 C_3 X 1.0 -3 180.00 -S_3 C_2 C_3 X 1.0 -3 180.00 -Ga3 C_2 C_3 X 1.0 -3 180.00 -Ge3 C_2 C_3 X 1.0 -3 180.00 -As3 C_2 C_3 X 1.0 -3 180.00 -Se3 C_2 C_3 X 1.0 -3 180.00 -In3 C_2 C_3 X 1.0 -3 180.00 -Sn3 C_2 C_3 X 1.0 -3 180.00 -Sb3 C_2 C_3 X 1.0 -3 180.00 -Te3 C_2 C_3 X 1.0 -3 180.00 -F_ C_2 C_3 X 1.0 -3 180.00 -Cl C_2 C_3 X 1.0 -3 180.00 -Br C_2 C_3 X 1.0 -3 180.00 -I_ C_2 C_3 X 1.0 -3 180.00 -H_ C_2 C_3 X 1.0 -3 180.00 -H___A C_2 C_3 X 1.0 -3 180.00 -H___b C_2 C_3 X 1.0 -3 180.00 -C_11 C_2 C_3 X 1.0 -3 180.00 -C_1 C_2 C_3 X 1.0 -3 180.00 -N_1 C_2 C_3 X 1.0 -3 180.00 -O_1 C_2 C_3 X 1.0 -3 180.00 -X C_2 C_21 X 2.5 -2 0.00 -X C_2 C_2 X 2.5 -2 0.00 -B_3 C_R1 B_3 X 1.0 -3 180.00 -B_2 C_R1 B_3 X 1/2 -6 0.00 -C_34 C_R1 B_3 X 1.0 -3 180.00 -C_33 C_R1 B_3 X 1.0 -3 180.00 -C_32 C_R1 B_3 X 1.0 -3 180.00 -C_31 C_R1 B_3 X 1.0 -3 180.00 -C_3 C_R1 B_3 X 1.0 -3 180.00 -C_22 C_R1 B_3 X 1/2 -6 0.00 -C_21 C_R1 B_3 X 1/2 -6 0.00 -C_2 C_R1 B_3 X 1/2 -6 0.00 -C_R2 C_R1 B_3 X 1/2 -6 0.00 -C_R1 C_R1 B_3 X 1/2 -6 0.00 -C_R C_R1 B_3 X 1/2 -6 0.00 -N_3 C_R1 B_3 X 1.0 -3 180.00 -N_R C_R1 B_3 X 1/2 -6 0.00 -N_2 C_R1 B_3 X 1/2 -6 0.00 -O_3 C_R1 B_3 X 1.0 -3 180.00 -O_R C_R1 B_3 X 1/2 -6 0.00 -O_2 C_R1 B_3 X 1/2 -6 0.00 -Al3 C_R1 B_3 X 1.0 -3 180.00 -Si3 C_R1 B_3 X 1.0 -3 180.00 -P_3 C_R1 B_3 X 1.0 -3 180.00 -S_3 C_R1 B_3 X 1.0 -3 180.00 -Ga3 C_R1 B_3 X 1.0 -3 180.00 -Ge3 C_R1 B_3 X 1.0 -3 180.00 -As3 C_R1 B_3 X 1.0 -3 180.00 -Se3 C_R1 B_3 X 1.0 -3 180.00 -In3 C_R1 B_3 X 1.0 -3 180.00 -Sn3 C_R1 B_3 X 1.0 -3 180.00 -Sb3 C_R1 B_3 X 1.0 -3 180.00 -Te3 C_R1 B_3 X 1.0 -3 180.00 -F_ C_R1 B_3 X 1.0 -3 180.00 -Cl C_R1 B_3 X 1.0 -3 180.00 -Br C_R1 B_3 X 1.0 -3 180.00 -I_ C_R1 B_3 X 1.0 -3 180.00 -H_ C_R1 B_3 X 1.0 -3 180.00 -H___A C_R1 B_3 X 1.0 -3 180.00 -H___b C_R1 B_3 X 1.0 -3 180.00 -C_11 C_R1 B_3 X 1.0 -3 180.00 -C_1 C_R1 B_3 X 1.0 -3 180.00 -N_1 C_R1 B_3 X 1.0 -3 180.00 -O_1 C_R1 B_3 X 1.0 -3 180.00 -X C_R1 B_2 X 12.5 -2 0.00 -B_3 C_R1 C_32 X 1.0 -3 180.00 -B_2 C_R1 C_32 X 1/2 -6 0.00 -C_34 C_R1 C_32 X 1.0 -3 180.00 -C_33 C_R1 C_32 X 1.0 -3 180.00 -C_32 C_R1 C_32 X 1.0 -3 180.00 -C_31 C_R1 C_32 X 1.0 -3 180.00 -C_3 C_R1 C_32 X 1.0 -3 180.00 -C_22 C_R1 C_32 X 1/2 -6 0.00 -C_21 C_R1 C_32 X 1/2 -6 0.00 -C_2 C_R1 C_32 X 1/2 -6 0.00 -C_R2 C_R1 C_32 X 1/2 -6 0.00 -C_R1 C_R1 C_32 X 1/2 -6 0.00 -C_R C_R1 C_32 X 1/2 -6 0.00 -N_3 C_R1 C_32 X 1.0 -3 180.00 -N_R C_R1 C_32 X 1/2 -6 0.00 -N_2 C_R1 C_32 X 1/2 -6 0.00 -O_3 C_R1 C_32 X 1.0 -3 180.00 -O_R C_R1 C_32 X 1/2 -6 0.00 -O_2 C_R1 C_32 X 1/2 -6 0.00 -Al3 C_R1 C_32 X 1.0 -3 180.00 -Si3 C_R1 C_32 X 1.0 -3 180.00 -P_3 C_R1 C_32 X 1.0 -3 180.00 -S_3 C_R1 C_32 X 1.0 -3 180.00 -Ga3 C_R1 C_32 X 1.0 -3 180.00 -Ge3 C_R1 C_32 X 1.0 -3 180.00 -As3 C_R1 C_32 X 1.0 -3 180.00 -Se3 C_R1 C_32 X 1.0 -3 180.00 -In3 C_R1 C_32 X 1.0 -3 180.00 -Sn3 C_R1 C_32 X 1.0 -3 180.00 -Sb3 C_R1 C_32 X 1.0 -3 180.00 -Te3 C_R1 C_32 X 1.0 -3 180.00 -F_ C_R1 C_32 X 1.0 -3 180.00 -Cl C_R1 C_32 X 1.0 -3 180.00 -Br C_R1 C_32 X 1.0 -3 180.00 -I_ C_R1 C_32 X 1.0 -3 180.00 -H_ C_R1 C_32 X 1.0 -3 180.00 -H___A C_R1 C_32 X 1.0 -3 180.00 -H___b C_R1 C_32 X 1.0 -3 180.00 -C_11 C_R1 C_32 X 1.0 -3 180.00 -C_1 C_R1 C_32 X 1.0 -3 180.00 -N_1 C_R1 C_32 X 1.0 -3 180.00 -O_1 C_R1 C_32 X 1.0 -3 180.00 -B_3 C_R1 C_31 X 1.0 -3 180.00 -B_2 C_R1 C_31 X 1/2 -6 0.00 -C_34 C_R1 C_31 X 1.0 -3 180.00 -C_33 C_R1 C_31 X 1.0 -3 180.00 -C_32 C_R1 C_31 X 1.0 -3 180.00 -C_31 C_R1 C_31 X 1.0 -3 180.00 -C_3 C_R1 C_31 X 1.0 -3 180.00 -C_22 C_R1 C_31 X 1/2 -6 0.00 -C_21 C_R1 C_31 X 1/2 -6 0.00 -C_2 C_R1 C_31 X 1/2 -6 0.00 -C_R2 C_R1 C_31 X 1/2 -6 0.00 -C_R1 C_R1 C_31 X 1/2 -6 0.00 -C_R C_R1 C_31 X 1/2 -6 0.00 -N_3 C_R1 C_31 X 1.0 -3 180.00 -N_R C_R1 C_31 X 1/2 -6 0.00 -N_2 C_R1 C_31 X 1/2 -6 0.00 -O_3 C_R1 C_31 X 1.0 -3 180.00 -O_R C_R1 C_31 X 1/2 -6 0.00 -O_2 C_R1 C_31 X 1/2 -6 0.00 -Al3 C_R1 C_31 X 1.0 -3 180.00 -Si3 C_R1 C_31 X 1.0 -3 180.00 -P_3 C_R1 C_31 X 1.0 -3 180.00 -S_3 C_R1 C_31 X 1.0 -3 180.00 -Ga3 C_R1 C_31 X 1.0 -3 180.00 -Ge3 C_R1 C_31 X 1.0 -3 180.00 -As3 C_R1 C_31 X 1.0 -3 180.00 -Se3 C_R1 C_31 X 1.0 -3 180.00 -In3 C_R1 C_31 X 1.0 -3 180.00 -Sn3 C_R1 C_31 X 1.0 -3 180.00 -Sb3 C_R1 C_31 X 1.0 -3 180.00 -Te3 C_R1 C_31 X 1.0 -3 180.00 -F_ C_R1 C_31 X 1.0 -3 180.00 -Cl C_R1 C_31 X 1.0 -3 180.00 -Br C_R1 C_31 X 1.0 -3 180.00 -I_ C_R1 C_31 X 1.0 -3 180.00 -H_ C_R1 C_31 X 1.0 -3 180.00 -H___A C_R1 C_31 X 1.0 -3 180.00 -H___b C_R1 C_31 X 1.0 -3 180.00 -C_11 C_R1 C_31 X 1.0 -3 180.00 -C_1 C_R1 C_31 X 1.0 -3 180.00 -N_1 C_R1 C_31 X 1.0 -3 180.00 -O_1 C_R1 C_31 X 1.0 -3 180.00 -B_3 C_R1 C_3 X 1.0 -3 180.00 -B_2 C_R1 C_3 X 1/2 -6 0.00 -C_34 C_R1 C_3 X 1.0 -3 180.00 -C_33 C_R1 C_3 X 1.0 -3 180.00 -C_32 C_R1 C_3 X 1.0 -3 180.00 -C_31 C_R1 C_3 X 1.0 -3 180.00 -C_3 C_R1 C_3 X 1.0 -3 180.00 -C_22 C_R1 C_3 X 1/2 -6 0.00 -C_21 C_R1 C_3 X 1/2 -6 0.00 -C_2 C_R1 C_3 X 1/2 -6 0.00 -C_R2 C_R1 C_3 X 1/2 -6 0.00 -C_R1 C_R1 C_3 X 1/2 -6 0.00 -C_R C_R1 C_3 X 1/2 -6 0.00 -N_3 C_R1 C_3 X 1.0 -3 180.00 -N_R C_R1 C_3 X 1/2 -6 0.00 -N_2 C_R1 C_3 X 1/2 -6 0.00 -O_3 C_R1 C_3 X 1.0 -3 180.00 -O_R C_R1 C_3 X 1/2 -6 0.00 -O_2 C_R1 C_3 X 1/2 -6 0.00 -Al3 C_R1 C_3 X 1.0 -3 180.00 -Si3 C_R1 C_3 X 1.0 -3 180.00 -P_3 C_R1 C_3 X 1.0 -3 180.00 -S_3 C_R1 C_3 X 1.0 -3 180.00 -Ga3 C_R1 C_3 X 1.0 -3 180.00 -Ge3 C_R1 C_3 X 1.0 -3 180.00 -As3 C_R1 C_3 X 1.0 -3 180.00 -Se3 C_R1 C_3 X 1.0 -3 180.00 -In3 C_R1 C_3 X 1.0 -3 180.00 -Sn3 C_R1 C_3 X 1.0 -3 180.00 -Sb3 C_R1 C_3 X 1.0 -3 180.00 -Te3 C_R1 C_3 X 1.0 -3 180.00 -F_ C_R1 C_3 X 1.0 -3 180.00 -Cl C_R1 C_3 X 1.0 -3 180.00 -Br C_R1 C_3 X 1.0 -3 180.00 -I_ C_R1 C_3 X 1.0 -3 180.00 -H_ C_R1 C_3 X 1.0 -3 180.00 -H___A C_R1 C_3 X 1.0 -3 180.00 -H___b C_R1 C_3 X 1.0 -3 180.00 -C_11 C_R1 C_3 X 1.0 -3 180.00 -C_1 C_R1 C_3 X 1.0 -3 180.00 -N_1 C_R1 C_3 X 1.0 -3 180.00 -O_1 C_R1 C_3 X 1.0 -3 180.00 -X C_R1 C_21 X 12.5 -2 0.00 -X C_R1 C_2 X 12.5 -2 0.00 -X C_R1 C_R1 X 12.5 -2 0.00 -B_3 C_R B_3 X 1.0 -3 180.00 -B_2 C_R B_3 X 1/2 -6 0.00 -C_34 C_R B_3 X 1.0 -3 180.00 -C_33 C_R B_3 X 1.0 -3 180.00 -C_32 C_R B_3 X 1.0 -3 180.00 -C_31 C_R B_3 X 1.0 -3 180.00 -C_3 C_R B_3 X 1.0 -3 180.00 -C_22 C_R B_3 X 1/2 -6 0.00 -C_21 C_R B_3 X 1/2 -6 0.00 -C_2 C_R B_3 X 1/2 -6 0.00 -C_R2 C_R B_3 X 1/2 -6 0.00 -C_R1 C_R B_3 X 1/2 -6 0.00 -C_R C_R B_3 X 1/2 -6 0.00 -N_3 C_R B_3 X 1.0 -3 180.00 -N_R C_R B_3 X 1/2 -6 0.00 -N_2 C_R B_3 X 1/2 -6 0.00 -O_3 C_R B_3 X 1.0 -3 180.00 -O_R C_R B_3 X 1/2 -6 0.00 -O_2 C_R B_3 X 1/2 -6 0.00 -Al3 C_R B_3 X 1.0 -3 180.00 -Si3 C_R B_3 X 1.0 -3 180.00 -P_3 C_R B_3 X 1.0 -3 180.00 -S_3 C_R B_3 X 1.0 -3 180.00 -Ga3 C_R B_3 X 1.0 -3 180.00 -Ge3 C_R B_3 X 1.0 -3 180.00 -As3 C_R B_3 X 1.0 -3 180.00 -Se3 C_R B_3 X 1.0 -3 180.00 -In3 C_R B_3 X 1.0 -3 180.00 -Sn3 C_R B_3 X 1.0 -3 180.00 -Sb3 C_R B_3 X 1.0 -3 180.00 -Te3 C_R B_3 X 1.0 -3 180.00 -F_ C_R B_3 X 1.0 -3 180.00 -Cl C_R B_3 X 1.0 -3 180.00 -Br C_R B_3 X 1.0 -3 180.00 -I_ C_R B_3 X 1.0 -3 180.00 -H_ C_R B_3 X 1.0 -3 180.00 -H___A C_R B_3 X 1.0 -3 180.00 -H___b C_R B_3 X 1.0 -3 180.00 -C_11 C_R B_3 X 1.0 -3 180.00 -C_1 C_R B_3 X 1.0 -3 180.00 -N_1 C_R B_3 X 1.0 -3 180.00 -O_1 C_R B_3 X 1.0 -3 180.00 -X C_R B_2 X 12.5 -2 0.00 -B_3 C_R C_32 X 1.0 -3 180.00 -B_2 C_R C_32 X 1/2 -6 0.00 -C_34 C_R C_32 X 1.0 -3 180.00 -C_33 C_R C_32 X 1.0 -3 180.00 -C_32 C_R C_32 X 1.0 -3 180.00 -C_31 C_R C_32 X 1.0 -3 180.00 -C_3 C_R C_32 X 1.0 -3 180.00 -C_22 C_R C_32 X 1/2 -6 0.00 -C_21 C_R C_32 X 1/2 -6 0.00 -C_2 C_R C_32 X 1/2 -6 0.00 -C_R2 C_R C_32 X 1/2 -6 0.00 -C_R1 C_R C_32 X 1/2 -6 0.00 -C_R C_R C_32 X 1/2 -6 0.00 -N_3 C_R C_32 X 1.0 -3 180.00 -N_R C_R C_32 X 1/2 -6 0.00 -N_2 C_R C_32 X 1/2 -6 0.00 -O_3 C_R C_32 X 1.0 -3 180.00 -O_R C_R C_32 X 1/2 -6 0.00 -O_2 C_R C_32 X 1/2 -6 0.00 -Al3 C_R C_32 X 1.0 -3 180.00 -Si3 C_R C_32 X 1.0 -3 180.00 -P_3 C_R C_32 X 1.0 -3 180.00 -S_3 C_R C_32 X 1.0 -3 180.00 -Ga3 C_R C_32 X 1.0 -3 180.00 -Ge3 C_R C_32 X 1.0 -3 180.00 -As3 C_R C_32 X 1.0 -3 180.00 -Se3 C_R C_32 X 1.0 -3 180.00 -In3 C_R C_32 X 1.0 -3 180.00 -Sn3 C_R C_32 X 1.0 -3 180.00 -Sb3 C_R C_32 X 1.0 -3 180.00 -Te3 C_R C_32 X 1.0 -3 180.00 -F_ C_R C_32 X 1.0 -3 180.00 -Cl C_R C_32 X 1.0 -3 180.00 -Br C_R C_32 X 1.0 -3 180.00 -I_ C_R C_32 X 1.0 -3 180.00 -H_ C_R C_32 X 1.0 -3 180.00 -H___A C_R C_32 X 1.0 -3 180.00 -H___b C_R C_32 X 1.0 -3 180.00 -C_11 C_R C_32 X 1.0 -3 180.00 -C_1 C_R C_32 X 1.0 -3 180.00 -N_1 C_R C_32 X 1.0 -3 180.00 -O_1 C_R C_32 X 1.0 -3 180.00 -B_3 C_R C_31 X 1.0 -3 180.00 -B_2 C_R C_31 X 1/2 -6 0.00 -C_34 C_R C_31 X 1.0 -3 180.00 -C_33 C_R C_31 X 1.0 -3 180.00 -C_32 C_R C_31 X 1.0 -3 180.00 -C_31 C_R C_31 X 1.0 -3 180.00 -C_3 C_R C_31 X 1.0 -3 180.00 -C_22 C_R C_31 X 1/2 -6 0.00 -C_21 C_R C_31 X 1/2 -6 0.00 -C_2 C_R C_31 X 1/2 -6 0.00 -C_R2 C_R C_31 X 1/2 -6 0.00 -C_R1 C_R C_31 X 1/2 -6 0.00 -C_R C_R C_31 X 1/2 -6 0.00 -N_3 C_R C_31 X 1.0 -3 180.00 -N_R C_R C_31 X 1/2 -6 0.00 -N_2 C_R C_31 X 1/2 -6 0.00 -O_3 C_R C_31 X 1.0 -3 180.00 -O_R C_R C_31 X 1/2 -6 0.00 -O_2 C_R C_31 X 1/2 -6 0.00 -Al3 C_R C_31 X 1.0 -3 180.00 -Si3 C_R C_31 X 1.0 -3 180.00 -P_3 C_R C_31 X 1.0 -3 180.00 -S_3 C_R C_31 X 1.0 -3 180.00 -Ga3 C_R C_31 X 1.0 -3 180.00 -Ge3 C_R C_31 X 1.0 -3 180.00 -As3 C_R C_31 X 1.0 -3 180.00 -Se3 C_R C_31 X 1.0 -3 180.00 -In3 C_R C_31 X 1.0 -3 180.00 -Sn3 C_R C_31 X 1.0 -3 180.00 -Sb3 C_R C_31 X 1.0 -3 180.00 -Te3 C_R C_31 X 1.0 -3 180.00 -F_ C_R C_31 X 1.0 -3 180.00 -Cl C_R C_31 X 1.0 -3 180.00 -Br C_R C_31 X 1.0 -3 180.00 -I_ C_R C_31 X 1.0 -3 180.00 -H_ C_R C_31 X 1.0 -3 180.00 -H___A C_R C_31 X 1.0 -3 180.00 -H___b C_R C_31 X 1.0 -3 180.00 -C_11 C_R C_31 X 1.0 -3 180.00 -C_1 C_R C_31 X 1.0 -3 180.00 -N_1 C_R C_31 X 1.0 -3 180.00 -O_1 C_R C_31 X 1.0 -3 180.00 -B_3 C_R C_3 X 1.0 -3 180.00 -B_2 C_R C_3 X 1/2 -6 0.00 -C_34 C_R C_3 X 1.0 -3 180.00 -C_33 C_R C_3 X 1.0 -3 180.00 -C_32 C_R C_3 X 1.0 -3 180.00 -C_31 C_R C_3 X 1.0 -3 180.00 -C_3 C_R C_3 X 1.0 -3 180.00 -C_22 C_R C_3 X 1/2 -6 0.00 -C_21 C_R C_3 X 1/2 -6 0.00 -C_2 C_R C_3 X 1/2 -6 0.00 -C_R2 C_R C_3 X 1/2 -6 0.00 -C_R1 C_R C_3 X 1/2 -6 0.00 -C_R C_R C_3 X 1/2 -6 0.00 -N_3 C_R C_3 X 1.0 -3 180.00 -N_R C_R C_3 X 1/2 -6 0.00 -N_2 C_R C_3 X 1/2 -6 0.00 -O_3 C_R C_3 X 1.0 -3 180.00 -O_R C_R C_3 X 1/2 -6 0.00 -O_2 C_R C_3 X 1/2 -6 0.00 -Al3 C_R C_3 X 1.0 -3 180.00 -Si3 C_R C_3 X 1.0 -3 180.00 -P_3 C_R C_3 X 1.0 -3 180.00 -S_3 C_R C_3 X 1.0 -3 180.00 -Ga3 C_R C_3 X 1.0 -3 180.00 -Ge3 C_R C_3 X 1.0 -3 180.00 -As3 C_R C_3 X 1.0 -3 180.00 -Se3 C_R C_3 X 1.0 -3 180.00 -In3 C_R C_3 X 1.0 -3 180.00 -Sn3 C_R C_3 X 1.0 -3 180.00 -Sb3 C_R C_3 X 1.0 -3 180.00 -Te3 C_R C_3 X 1.0 -3 180.00 -F_ C_R C_3 X 1.0 -3 180.00 -Cl C_R C_3 X 1.0 -3 180.00 -Br C_R C_3 X 1.0 -3 180.00 -I_ C_R C_3 X 1.0 -3 180.00 -H_ C_R C_3 X 1.0 -3 180.00 -H___A C_R C_3 X 1.0 -3 180.00 -H___b C_R C_3 X 1.0 -3 180.00 -C_11 C_R C_3 X 1.0 -3 180.00 -C_1 C_R C_3 X 1.0 -3 180.00 -N_1 C_R C_3 X 1.0 -3 180.00 -O_1 C_R C_3 X 1.0 -3 180.00 -X C_R C_21 X 12.5 -2 0.00 -X C_R C_2 X 12.5 -2 0.00 -X C_R C_R1 X 12.5 -2 0.00 -X C_R C_R X 12.5 -2 0.00 -X N_3 B_3 X 1.0 -3 180.00 -B_3 B_2 N_3 X 1.0 -3 180.00 -B_2 B_2 N_3 X 1/2 -6 0.00 -C_34 B_2 N_3 X 1.0 -3 180.00 -C_33 B_2 N_3 X 1.0 -3 180.00 -C_32 B_2 N_3 X 1.0 -3 180.00 -C_31 B_2 N_3 X 1.0 -3 180.00 -C_3 B_2 N_3 X 1.0 -3 180.00 -C_22 B_2 N_3 X 1/2 -6 0.00 -C_21 B_2 N_3 X 1/2 -6 0.00 -C_2 B_2 N_3 X 1/2 -6 0.00 -C_R2 B_2 N_3 X 1/2 -6 0.00 -C_R1 B_2 N_3 X 1/2 -6 0.00 -C_R B_2 N_3 X 1/2 -6 0.00 -N_3 B_2 N_3 X 1.0 -3 180.00 -N_R B_2 N_3 X 1/2 -6 0.00 -N_2 B_2 N_3 X 1/2 -6 0.00 -O_3 B_2 N_3 X 1.0 -3 180.00 -O_R B_2 N_3 X 1/2 -6 0.00 -O_2 B_2 N_3 X 1/2 -6 0.00 -Al3 B_2 N_3 X 1.0 -3 180.00 -Si3 B_2 N_3 X 1.0 -3 180.00 -P_3 B_2 N_3 X 1.0 -3 180.00 -S_3 B_2 N_3 X 1.0 -3 180.00 -Ga3 B_2 N_3 X 1.0 -3 180.00 -Ge3 B_2 N_3 X 1.0 -3 180.00 -As3 B_2 N_3 X 1.0 -3 180.00 -Se3 B_2 N_3 X 1.0 -3 180.00 -In3 B_2 N_3 X 1.0 -3 180.00 -Sn3 B_2 N_3 X 1.0 -3 180.00 -Sb3 B_2 N_3 X 1.0 -3 180.00 -Te3 B_2 N_3 X 1.0 -3 180.00 -F_ B_2 N_3 X 1.0 -3 180.00 -Cl B_2 N_3 X 1.0 -3 180.00 -Br B_2 N_3 X 1.0 -3 180.00 -I_ B_2 N_3 X 1.0 -3 180.00 -H_ B_2 N_3 X 1.0 -3 180.00 -H___A B_2 N_3 X 1.0 -3 180.00 -H___b B_2 N_3 X 1.0 -3 180.00 -C_11 B_2 N_3 X 1.0 -3 180.00 -C_1 B_2 N_3 X 1.0 -3 180.00 -N_1 B_2 N_3 X 1.0 -3 180.00 -O_1 B_2 N_3 X 1.0 -3 180.00 -X N_3 C_31 X 1.0 -3 180.00 -X N_3 C_3 X 1.0 -3 180.00 -B_3 C_21 N_3 X 1.0 -3 180.00 -B_2 C_21 N_3 X 1/2 -6 0.00 -C_34 C_21 N_3 X 1.0 -3 180.00 -C_33 C_21 N_3 X 1.0 -3 180.00 -C_32 C_21 N_3 X 1.0 -3 180.00 -C_31 C_21 N_3 X 1.0 -3 180.00 -C_3 C_21 N_3 X 1.0 -3 180.00 -C_22 C_21 N_3 X 1/2 -6 0.00 -C_21 C_21 N_3 X 1/2 -6 0.00 -C_2 C_21 N_3 X 1/2 -6 0.00 -C_R2 C_21 N_3 X 1/2 -6 0.00 -C_R1 C_21 N_3 X 1/2 -6 0.00 -C_R C_21 N_3 X 1/2 -6 0.00 -N_3 C_21 N_3 X 1.0 -3 180.00 -N_R C_21 N_3 X 1/2 -6 0.00 -N_2 C_21 N_3 X 1/2 -6 0.00 -O_3 C_21 N_3 X 1.0 -3 180.00 -O_R C_21 N_3 X 1/2 -6 0.00 -O_2 C_21 N_3 X 1/2 -6 0.00 -Al3 C_21 N_3 X 1.0 -3 180.00 -Si3 C_21 N_3 X 1.0 -3 180.00 -P_3 C_21 N_3 X 1.0 -3 180.00 -S_3 C_21 N_3 X 1.0 -3 180.00 -Ga3 C_21 N_3 X 1.0 -3 180.00 -Ge3 C_21 N_3 X 1.0 -3 180.00 -As3 C_21 N_3 X 1.0 -3 180.00 -Se3 C_21 N_3 X 1.0 -3 180.00 -In3 C_21 N_3 X 1.0 -3 180.00 -Sn3 C_21 N_3 X 1.0 -3 180.00 -Sb3 C_21 N_3 X 1.0 -3 180.00 -Te3 C_21 N_3 X 1.0 -3 180.00 -F_ C_21 N_3 X 1.0 -3 180.00 -Cl C_21 N_3 X 1.0 -3 180.00 -Br C_21 N_3 X 1.0 -3 180.00 -I_ C_21 N_3 X 1.0 -3 180.00 -H_ C_21 N_3 X 1.0 -3 180.00 -H___A C_21 N_3 X 1.0 -3 180.00 -H___b C_21 N_3 X 1.0 -3 180.00 -C_11 C_21 N_3 X 1.0 -3 180.00 -C_1 C_21 N_3 X 1.0 -3 180.00 -N_1 C_21 N_3 X 1.0 -3 180.00 -O_1 C_21 N_3 X 1.0 -3 180.00 -B_3 C_2 N_3 X 1.0 -3 180.00 -B_2 C_2 N_3 X 1/2 -6 0.00 -C_34 C_2 N_3 X 1.0 -3 180.00 -C_33 C_2 N_3 X 1.0 -3 180.00 -C_32 C_2 N_3 X 1.0 -3 180.00 -C_31 C_2 N_3 X 1.0 -3 180.00 -C_3 C_2 N_3 X 1.0 -3 180.00 -C_22 C_2 N_3 X 1/2 -6 0.00 -C_21 C_2 N_3 X 1/2 -6 0.00 -C_2 C_2 N_3 X 1/2 -6 0.00 -C_R2 C_2 N_3 X 1/2 -6 0.00 -C_R1 C_2 N_3 X 1/2 -6 0.00 -C_R C_2 N_3 X 1/2 -6 0.00 -N_3 C_2 N_3 X 1.0 -3 180.00 -N_R C_2 N_3 X 1/2 -6 0.00 -N_2 C_2 N_3 X 1/2 -6 0.00 -O_3 C_2 N_3 X 1.0 -3 180.00 -O_R C_2 N_3 X 1/2 -6 0.00 -O_2 C_2 N_3 X 1/2 -6 0.00 -Al3 C_2 N_3 X 1.0 -3 180.00 -Si3 C_2 N_3 X 1.0 -3 180.00 -P_3 C_2 N_3 X 1.0 -3 180.00 -S_3 C_2 N_3 X 1.0 -3 180.00 -Ga3 C_2 N_3 X 1.0 -3 180.00 -Ge3 C_2 N_3 X 1.0 -3 180.00 -As3 C_2 N_3 X 1.0 -3 180.00 -Se3 C_2 N_3 X 1.0 -3 180.00 -In3 C_2 N_3 X 1.0 -3 180.00 -Sn3 C_2 N_3 X 1.0 -3 180.00 -Sb3 C_2 N_3 X 1.0 -3 180.00 -Te3 C_2 N_3 X 1.0 -3 180.00 -F_ C_2 N_3 X 1.0 -3 180.00 -Cl C_2 N_3 X 1.0 -3 180.00 -Br C_2 N_3 X 1.0 -3 180.00 -I_ C_2 N_3 X 1.0 -3 180.00 -H_ C_2 N_3 X 1.0 -3 180.00 -H___A C_2 N_3 X 1.0 -3 180.00 -H___b C_2 N_3 X 1.0 -3 180.00 -C_11 C_2 N_3 X 1.0 -3 180.00 -C_1 C_2 N_3 X 1.0 -3 180.00 -N_1 C_2 N_3 X 1.0 -3 180.00 -O_1 C_2 N_3 X 1.0 -3 180.00 -B_3 C_R1 N_3 X 1.0 -3 180.00 -B_2 C_R1 N_3 X 1/2 -6 0.00 -C_34 C_R1 N_3 X 1.0 -3 180.00 -C_33 C_R1 N_3 X 1.0 -3 180.00 -C_32 C_R1 N_3 X 1.0 -3 180.00 -C_31 C_R1 N_3 X 1.0 -3 180.00 -C_3 C_R1 N_3 X 1.0 -3 180.00 -C_22 C_R1 N_3 X 1/2 -6 0.00 -C_21 C_R1 N_3 X 1/2 -6 0.00 -C_2 C_R1 N_3 X 1/2 -6 0.00 -C_R2 C_R1 N_3 X 1/2 -6 0.00 -C_R1 C_R1 N_3 X 1/2 -6 0.00 -C_R C_R1 N_3 X 1/2 -6 0.00 -N_3 C_R1 N_3 X 1.0 -3 180.00 -N_R C_R1 N_3 X 1/2 -6 0.00 -N_2 C_R1 N_3 X 1/2 -6 0.00 -O_3 C_R1 N_3 X 1.0 -3 180.00 -O_R C_R1 N_3 X 1/2 -6 0.00 -O_2 C_R1 N_3 X 1/2 -6 0.00 -Al3 C_R1 N_3 X 1.0 -3 180.00 -Si3 C_R1 N_3 X 1.0 -3 180.00 -P_3 C_R1 N_3 X 1.0 -3 180.00 -S_3 C_R1 N_3 X 1.0 -3 180.00 -Ga3 C_R1 N_3 X 1.0 -3 180.00 -Ge3 C_R1 N_3 X 1.0 -3 180.00 -As3 C_R1 N_3 X 1.0 -3 180.00 -Se3 C_R1 N_3 X 1.0 -3 180.00 -In3 C_R1 N_3 X 1.0 -3 180.00 -Sn3 C_R1 N_3 X 1.0 -3 180.00 -Sb3 C_R1 N_3 X 1.0 -3 180.00 -Te3 C_R1 N_3 X 1.0 -3 180.00 -F_ C_R1 N_3 X 1.0 -3 180.00 -Cl C_R1 N_3 X 1.0 -3 180.00 -Br C_R1 N_3 X 1.0 -3 180.00 -I_ C_R1 N_3 X 1.0 -3 180.00 -H_ C_R1 N_3 X 1.0 -3 180.00 -H___A C_R1 N_3 X 1.0 -3 180.00 -H___b C_R1 N_3 X 1.0 -3 180.00 -C_11 C_R1 N_3 X 1.0 -3 180.00 -C_1 C_R1 N_3 X 1.0 -3 180.00 -N_1 C_R1 N_3 X 1.0 -3 180.00 -O_1 C_R1 N_3 X 1.0 -3 180.00 -B_3 C_R N_3 X 1.0 -3 180.00 -B_2 C_R N_3 X 1/2 -6 0.00 -C_34 C_R N_3 X 1.0 -3 180.00 -C_33 C_R N_3 X 1.0 -3 180.00 -C_32 C_R N_3 X 1.0 -3 180.00 -C_31 C_R N_3 X 1.0 -3 180.00 -C_3 C_R N_3 X 1.0 -3 180.00 -C_22 C_R N_3 X 1/2 -6 0.00 -C_21 C_R N_3 X 1/2 -6 0.00 -C_2 C_R N_3 X 1/2 -6 0.00 -C_R2 C_R N_3 X 1/2 -6 0.00 -C_R1 C_R N_3 X 1/2 -6 0.00 -C_R C_R N_3 X 1/2 -6 0.00 -N_3 C_R N_3 X 1.0 -3 180.00 -N_R C_R N_3 X 1/2 -6 0.00 -N_2 C_R N_3 X 1/2 -6 0.00 -O_3 C_R N_3 X 1.0 -3 180.00 -O_R C_R N_3 X 1/2 -6 0.00 -O_2 C_R N_3 X 1/2 -6 0.00 -Al3 C_R N_3 X 1.0 -3 180.00 -Si3 C_R N_3 X 1.0 -3 180.00 -P_3 C_R N_3 X 1.0 -3 180.00 -S_3 C_R N_3 X 1.0 -3 180.00 -Ga3 C_R N_3 X 1.0 -3 180.00 -Ge3 C_R N_3 X 1.0 -3 180.00 -As3 C_R N_3 X 1.0 -3 180.00 -Se3 C_R N_3 X 1.0 -3 180.00 -In3 C_R N_3 X 1.0 -3 180.00 -Sn3 C_R N_3 X 1.0 -3 180.00 -Sb3 C_R N_3 X 1.0 -3 180.00 -Te3 C_R N_3 X 1.0 -3 180.00 -F_ C_R N_3 X 1.0 -3 180.00 -Cl C_R N_3 X 1.0 -3 180.00 -Br C_R N_3 X 1.0 -3 180.00 -I_ C_R N_3 X 1.0 -3 180.00 -H_ C_R N_3 X 1.0 -3 180.00 -H___A C_R N_3 X 1.0 -3 180.00 -H___b C_R N_3 X 1.0 -3 180.00 -C_11 C_R N_3 X 1.0 -3 180.00 -C_1 C_R N_3 X 1.0 -3 180.00 -N_1 C_R N_3 X 1.0 -3 180.00 -O_1 C_R N_3 X 1.0 -3 180.00 -X N_3 N_3 X 1.0 -3 180.00 -B_3 N_R B_3 X 1.0 -3 180.00 -B_2 N_R B_3 X 1/2 -6 0.00 -C_34 N_R B_3 X 1.0 -3 180.00 -C_33 N_R B_3 X 1.0 -3 180.00 -C_32 N_R B_3 X 1.0 -3 180.00 -C_31 N_R B_3 X 1.0 -3 180.00 -C_3 N_R B_3 X 1.0 -3 180.00 -C_22 N_R B_3 X 1/2 -6 0.00 -C_21 N_R B_3 X 1/2 -6 0.00 -C_2 N_R B_3 X 1/2 -6 0.00 -C_R2 N_R B_3 X 1/2 -6 0.00 -C_R1 N_R B_3 X 1/2 -6 0.00 -C_R N_R B_3 X 1/2 -6 0.00 -N_3 N_R B_3 X 1.0 -3 180.00 -N_R N_R B_3 X 1/2 -6 0.00 -N_2 N_R B_3 X 1/2 -6 0.00 -O_3 N_R B_3 X 1.0 -3 180.00 -O_R N_R B_3 X 1/2 -6 0.00 -O_2 N_R B_3 X 1/2 -6 0.00 -Al3 N_R B_3 X 1.0 -3 180.00 -Si3 N_R B_3 X 1.0 -3 180.00 -P_3 N_R B_3 X 1.0 -3 180.00 -S_3 N_R B_3 X 1.0 -3 180.00 -Ga3 N_R B_3 X 1.0 -3 180.00 -Ge3 N_R B_3 X 1.0 -3 180.00 -As3 N_R B_3 X 1.0 -3 180.00 -Se3 N_R B_3 X 1.0 -3 180.00 -In3 N_R B_3 X 1.0 -3 180.00 -Sn3 N_R B_3 X 1.0 -3 180.00 -Sb3 N_R B_3 X 1.0 -3 180.00 -Te3 N_R B_3 X 1.0 -3 180.00 -F_ N_R B_3 X 1.0 -3 180.00 -Cl N_R B_3 X 1.0 -3 180.00 -Br N_R B_3 X 1.0 -3 180.00 -I_ N_R B_3 X 1.0 -3 180.00 -H_ N_R B_3 X 1.0 -3 180.00 -H___A N_R B_3 X 1.0 -3 180.00 -H___b N_R B_3 X 1.0 -3 180.00 -C_11 N_R B_3 X 1.0 -3 180.00 -C_1 N_R B_3 X 1.0 -3 180.00 -N_1 N_R B_3 X 1.0 -3 180.00 -O_1 N_R B_3 X 1.0 -3 180.00 -X N_R B_2 X 12.5 -2 0.00 -B_3 N_R C_32 X 1.0 -3 180.00 -B_2 N_R C_32 X 1/2 -6 0.00 -C_34 N_R C_32 X 1.0 -3 180.00 -C_33 N_R C_32 X 1.0 -3 180.00 -C_32 N_R C_32 X 1.0 -3 180.00 -C_31 N_R C_32 X 1.0 -3 180.00 -C_3 N_R C_32 X 1.0 -3 180.00 -C_22 N_R C_32 X 1/2 -6 0.00 -C_21 N_R C_32 X 1/2 -6 0.00 -C_2 N_R C_32 X 1/2 -6 0.00 -C_R2 N_R C_32 X 1/2 -6 0.00 -C_R1 N_R C_32 X 1/2 -6 0.00 -C_R N_R C_32 X 1/2 -6 0.00 -N_3 N_R C_32 X 1.0 -3 180.00 -N_R N_R C_32 X 1/2 -6 0.00 -N_2 N_R C_32 X 1/2 -6 0.00 -O_3 N_R C_32 X 1.0 -3 180.00 -O_R N_R C_32 X 1/2 -6 0.00 -O_2 N_R C_32 X 1/2 -6 0.00 -Al3 N_R C_32 X 1.0 -3 180.00 -Si3 N_R C_32 X 1.0 -3 180.00 -P_3 N_R C_32 X 1.0 -3 180.00 -S_3 N_R C_32 X 1.0 -3 180.00 -Ga3 N_R C_32 X 1.0 -3 180.00 -Ge3 N_R C_32 X 1.0 -3 180.00 -As3 N_R C_32 X 1.0 -3 180.00 -Se3 N_R C_32 X 1.0 -3 180.00 -In3 N_R C_32 X 1.0 -3 180.00 -Sn3 N_R C_32 X 1.0 -3 180.00 -Sb3 N_R C_32 X 1.0 -3 180.00 -Te3 N_R C_32 X 1.0 -3 180.00 -F_ N_R C_32 X 1.0 -3 180.00 -Cl N_R C_32 X 1.0 -3 180.00 -Br N_R C_32 X 1.0 -3 180.00 -I_ N_R C_32 X 1.0 -3 180.00 -H_ N_R C_32 X 1.0 -3 180.00 -H___A N_R C_32 X 1.0 -3 180.00 -H___b N_R C_32 X 1.0 -3 180.00 -C_11 N_R C_32 X 1.0 -3 180.00 -C_1 N_R C_32 X 1.0 -3 180.00 -N_1 N_R C_32 X 1.0 -3 180.00 -O_1 N_R C_32 X 1.0 -3 180.00 -B_3 N_R C_31 X 1.0 -3 180.00 -B_2 N_R C_31 X 1/2 -6 0.00 -C_34 N_R C_31 X 1.0 -3 180.00 -C_33 N_R C_31 X 1.0 -3 180.00 -C_32 N_R C_31 X 1.0 -3 180.00 -C_31 N_R C_31 X 1.0 -3 180.00 -C_3 N_R C_31 X 1.0 -3 180.00 -C_22 N_R C_31 X 1/2 -6 0.00 -C_21 N_R C_31 X 1/2 -6 0.00 -C_2 N_R C_31 X 1/2 -6 0.00 -C_R2 N_R C_31 X 1/2 -6 0.00 -C_R1 N_R C_31 X 1/2 -6 0.00 -C_R N_R C_31 X 1/2 -6 0.00 -N_3 N_R C_31 X 1.0 -3 180.00 -N_R N_R C_31 X 1/2 -6 0.00 -N_2 N_R C_31 X 1/2 -6 0.00 -O_3 N_R C_31 X 1.0 -3 180.00 -O_R N_R C_31 X 1/2 -6 0.00 -O_2 N_R C_31 X 1/2 -6 0.00 -Al3 N_R C_31 X 1.0 -3 180.00 -Si3 N_R C_31 X 1.0 -3 180.00 -P_3 N_R C_31 X 1.0 -3 180.00 -S_3 N_R C_31 X 1.0 -3 180.00 -Ga3 N_R C_31 X 1.0 -3 180.00 -Ge3 N_R C_31 X 1.0 -3 180.00 -As3 N_R C_31 X 1.0 -3 180.00 -Se3 N_R C_31 X 1.0 -3 180.00 -In3 N_R C_31 X 1.0 -3 180.00 -Sn3 N_R C_31 X 1.0 -3 180.00 -Sb3 N_R C_31 X 1.0 -3 180.00 -Te3 N_R C_31 X 1.0 -3 180.00 -F_ N_R C_31 X 1.0 -3 180.00 -Cl N_R C_31 X 1.0 -3 180.00 -Br N_R C_31 X 1.0 -3 180.00 -I_ N_R C_31 X 1.0 -3 180.00 -H_ N_R C_31 X 1.0 -3 180.00 -H___A N_R C_31 X 1.0 -3 180.00 -H___b N_R C_31 X 1.0 -3 180.00 -C_11 N_R C_31 X 1.0 -3 180.00 -C_1 N_R C_31 X 1.0 -3 180.00 -N_1 N_R C_31 X 1.0 -3 180.00 -O_1 N_R C_31 X 1.0 -3 180.00 -B_3 N_R C_3 X 1.0 -3 180.00 -B_2 N_R C_3 X 1/2 -6 0.00 -C_34 N_R C_3 X 1.0 -3 180.00 -C_33 N_R C_3 X 1.0 -3 180.00 -C_32 N_R C_3 X 1.0 -3 180.00 -C_31 N_R C_3 X 1.0 -3 180.00 -C_3 N_R C_3 X 1.0 -3 180.00 -C_22 N_R C_3 X 1/2 -6 0.00 -C_21 N_R C_3 X 1/2 -6 0.00 -C_2 N_R C_3 X 1/2 -6 0.00 -C_R2 N_R C_3 X 1/2 -6 0.00 -C_R1 N_R C_3 X 1/2 -6 0.00 -C_R N_R C_3 X 1/2 -6 0.00 -N_3 N_R C_3 X 1.0 -3 180.00 -N_R N_R C_3 X 1/2 -6 0.00 -N_2 N_R C_3 X 1/2 -6 0.00 -O_3 N_R C_3 X 1.0 -3 180.00 -O_R N_R C_3 X 1/2 -6 0.00 -O_2 N_R C_3 X 1/2 -6 0.00 -Al3 N_R C_3 X 1.0 -3 180.00 -Si3 N_R C_3 X 1.0 -3 180.00 -P_3 N_R C_3 X 1.0 -3 180.00 -S_3 N_R C_3 X 1.0 -3 180.00 -Ga3 N_R C_3 X 1.0 -3 180.00 -Ge3 N_R C_3 X 1.0 -3 180.00 -As3 N_R C_3 X 1.0 -3 180.00 -Se3 N_R C_3 X 1.0 -3 180.00 -In3 N_R C_3 X 1.0 -3 180.00 -Sn3 N_R C_3 X 1.0 -3 180.00 -Sb3 N_R C_3 X 1.0 -3 180.00 -Te3 N_R C_3 X 1.0 -3 180.00 -F_ N_R C_3 X 1.0 -3 180.00 -Cl N_R C_3 X 1.0 -3 180.00 -Br N_R C_3 X 1.0 -3 180.00 -I_ N_R C_3 X 1.0 -3 180.00 -H_ N_R C_3 X 1.0 -3 180.00 -H___A N_R C_3 X 1.0 -3 180.00 -H___b N_R C_3 X 1.0 -3 180.00 -C_11 N_R C_3 X 1.0 -3 180.00 -C_1 N_R C_3 X 1.0 -3 180.00 -N_1 N_R C_3 X 1.0 -3 180.00 -O_1 N_R C_3 X 1.0 -3 180.00 -X N_R C_21 X 12.5 -2 0.00 -X N_R C_2 X 12.5 -2 0.00 -X N_R C_R1 X 12.5 -2 0.00 -X N_R C_R X 12.5 -2 0.00 -B_3 N_R N_3 X 1.0 -3 180.00 -B_2 N_R N_3 X 1/2 -6 0.00 -C_34 N_R N_3 X 1.0 -3 180.00 -C_33 N_R N_3 X 1.0 -3 180.00 -C_32 N_R N_3 X 1.0 -3 180.00 -C_31 N_R N_3 X 1.0 -3 180.00 -C_3 N_R N_3 X 1.0 -3 180.00 -C_22 N_R N_3 X 1/2 -6 0.00 -C_21 N_R N_3 X 1/2 -6 0.00 -C_2 N_R N_3 X 1/2 -6 0.00 -C_R2 N_R N_3 X 1/2 -6 0.00 -C_R1 N_R N_3 X 1/2 -6 0.00 -C_R N_R N_3 X 1/2 -6 0.00 -N_3 N_R N_3 X 1.0 -3 180.00 -N_R N_R N_3 X 1/2 -6 0.00 -N_2 N_R N_3 X 1/2 -6 0.00 -O_3 N_R N_3 X 1.0 -3 180.00 -O_R N_R N_3 X 1/2 -6 0.00 -O_2 N_R N_3 X 1/2 -6 0.00 -Al3 N_R N_3 X 1.0 -3 180.00 -Si3 N_R N_3 X 1.0 -3 180.00 -P_3 N_R N_3 X 1.0 -3 180.00 -S_3 N_R N_3 X 1.0 -3 180.00 -Ga3 N_R N_3 X 1.0 -3 180.00 -Ge3 N_R N_3 X 1.0 -3 180.00 -As3 N_R N_3 X 1.0 -3 180.00 -Se3 N_R N_3 X 1.0 -3 180.00 -In3 N_R N_3 X 1.0 -3 180.00 -Sn3 N_R N_3 X 1.0 -3 180.00 -Sb3 N_R N_3 X 1.0 -3 180.00 -Te3 N_R N_3 X 1.0 -3 180.00 -F_ N_R N_3 X 1.0 -3 180.00 -Cl N_R N_3 X 1.0 -3 180.00 -Br N_R N_3 X 1.0 -3 180.00 -I_ N_R N_3 X 1.0 -3 180.00 -H_ N_R N_3 X 1.0 -3 180.00 -H___A N_R N_3 X 1.0 -3 180.00 -H___b N_R N_3 X 1.0 -3 180.00 -C_11 N_R N_3 X 1.0 -3 180.00 -C_1 N_R N_3 X 1.0 -3 180.00 -N_1 N_R N_3 X 1.0 -3 180.00 -O_1 N_R N_3 X 1.0 -3 180.00 -X N_R N_R X 12.5 -2 0.00 -B_3 N_2 B_3 X 1.0 -3 180.00 -B_2 N_2 B_3 X 1/2 -6 0.00 -C_34 N_2 B_3 X 1.0 -3 180.00 -C_33 N_2 B_3 X 1.0 -3 180.00 -C_32 N_2 B_3 X 1.0 -3 180.00 -C_31 N_2 B_3 X 1.0 -3 180.00 -C_3 N_2 B_3 X 1.0 -3 180.00 -C_22 N_2 B_3 X 1/2 -6 0.00 -C_21 N_2 B_3 X 1/2 -6 0.00 -C_2 N_2 B_3 X 1/2 -6 0.00 -C_R2 N_2 B_3 X 1/2 -6 0.00 -C_R1 N_2 B_3 X 1/2 -6 0.00 -C_R N_2 B_3 X 1/2 -6 0.00 -N_3 N_2 B_3 X 1.0 -3 180.00 -N_R N_2 B_3 X 1/2 -6 0.00 -N_2 N_2 B_3 X 1/2 -6 0.00 -O_3 N_2 B_3 X 1.0 -3 180.00 -O_R N_2 B_3 X 1/2 -6 0.00 -O_2 N_2 B_3 X 1/2 -6 0.00 -Al3 N_2 B_3 X 1.0 -3 180.00 -Si3 N_2 B_3 X 1.0 -3 180.00 -P_3 N_2 B_3 X 1.0 -3 180.00 -S_3 N_2 B_3 X 1.0 -3 180.00 -Ga3 N_2 B_3 X 1.0 -3 180.00 -Ge3 N_2 B_3 X 1.0 -3 180.00 -As3 N_2 B_3 X 1.0 -3 180.00 -Se3 N_2 B_3 X 1.0 -3 180.00 -In3 N_2 B_3 X 1.0 -3 180.00 -Sn3 N_2 B_3 X 1.0 -3 180.00 -Sb3 N_2 B_3 X 1.0 -3 180.00 -Te3 N_2 B_3 X 1.0 -3 180.00 -F_ N_2 B_3 X 1.0 -3 180.00 -Cl N_2 B_3 X 1.0 -3 180.00 -Br N_2 B_3 X 1.0 -3 180.00 -I_ N_2 B_3 X 1.0 -3 180.00 -H_ N_2 B_3 X 1.0 -3 180.00 -H___A N_2 B_3 X 1.0 -3 180.00 -H___b N_2 B_3 X 1.0 -3 180.00 -C_11 N_2 B_3 X 1.0 -3 180.00 -C_1 N_2 B_3 X 1.0 -3 180.00 -N_1 N_2 B_3 X 1.0 -3 180.00 -O_1 N_2 B_3 X 1.0 -3 180.00 -X N_2 B_2 X 2.5 -2 0.00 -B_3 N_2 C_32 X 1.0 -3 180.00 -B_2 N_2 C_32 X 1/2 -6 0.00 -C_34 N_2 C_32 X 1.0 -3 180.00 -C_33 N_2 C_32 X 1.0 -3 180.00 -C_32 N_2 C_32 X 1.0 -3 180.00 -C_31 N_2 C_32 X 1.0 -3 180.00 -C_3 N_2 C_32 X 1.0 -3 180.00 -C_22 N_2 C_32 X 1/2 -6 0.00 -C_21 N_2 C_32 X 1/2 -6 0.00 -C_2 N_2 C_32 X 1/2 -6 0.00 -C_R2 N_2 C_32 X 1/2 -6 0.00 -C_R1 N_2 C_32 X 1/2 -6 0.00 -C_R N_2 C_32 X 1/2 -6 0.00 -N_3 N_2 C_32 X 1.0 -3 180.00 -N_R N_2 C_32 X 1/2 -6 0.00 -N_2 N_2 C_32 X 1/2 -6 0.00 -O_3 N_2 C_32 X 1.0 -3 180.00 -O_R N_2 C_32 X 1/2 -6 0.00 -O_2 N_2 C_32 X 1/2 -6 0.00 -Al3 N_2 C_32 X 1.0 -3 180.00 -Si3 N_2 C_32 X 1.0 -3 180.00 -P_3 N_2 C_32 X 1.0 -3 180.00 -S_3 N_2 C_32 X 1.0 -3 180.00 -Ga3 N_2 C_32 X 1.0 -3 180.00 -Ge3 N_2 C_32 X 1.0 -3 180.00 -As3 N_2 C_32 X 1.0 -3 180.00 -Se3 N_2 C_32 X 1.0 -3 180.00 -In3 N_2 C_32 X 1.0 -3 180.00 -Sn3 N_2 C_32 X 1.0 -3 180.00 -Sb3 N_2 C_32 X 1.0 -3 180.00 -Te3 N_2 C_32 X 1.0 -3 180.00 -F_ N_2 C_32 X 1.0 -3 180.00 -Cl N_2 C_32 X 1.0 -3 180.00 -Br N_2 C_32 X 1.0 -3 180.00 -I_ N_2 C_32 X 1.0 -3 180.00 -H_ N_2 C_32 X 1.0 -3 180.00 -H___A N_2 C_32 X 1.0 -3 180.00 -H___b N_2 C_32 X 1.0 -3 180.00 -C_11 N_2 C_32 X 1.0 -3 180.00 -C_1 N_2 C_32 X 1.0 -3 180.00 -N_1 N_2 C_32 X 1.0 -3 180.00 -O_1 N_2 C_32 X 1.0 -3 180.00 -B_3 N_2 C_31 X 1.0 -3 180.00 -B_2 N_2 C_31 X 1/2 -6 0.00 -C_34 N_2 C_31 X 1.0 -3 180.00 -C_33 N_2 C_31 X 1.0 -3 180.00 -C_32 N_2 C_31 X 1.0 -3 180.00 -C_31 N_2 C_31 X 1.0 -3 180.00 -C_3 N_2 C_31 X 1.0 -3 180.00 -C_22 N_2 C_31 X 1/2 -6 0.00 -C_21 N_2 C_31 X 1/2 -6 0.00 -C_2 N_2 C_31 X 1/2 -6 0.00 -C_R2 N_2 C_31 X 1/2 -6 0.00 -C_R1 N_2 C_31 X 1/2 -6 0.00 -C_R N_2 C_31 X 1/2 -6 0.00 -N_3 N_2 C_31 X 1.0 -3 180.00 -N_R N_2 C_31 X 1/2 -6 0.00 -N_2 N_2 C_31 X 1/2 -6 0.00 -O_3 N_2 C_31 X 1.0 -3 180.00 -O_R N_2 C_31 X 1/2 -6 0.00 -O_2 N_2 C_31 X 1/2 -6 0.00 -Al3 N_2 C_31 X 1.0 -3 180.00 -Si3 N_2 C_31 X 1.0 -3 180.00 -P_3 N_2 C_31 X 1.0 -3 180.00 -S_3 N_2 C_31 X 1.0 -3 180.00 -Ga3 N_2 C_31 X 1.0 -3 180.00 -Ge3 N_2 C_31 X 1.0 -3 180.00 -As3 N_2 C_31 X 1.0 -3 180.00 -Se3 N_2 C_31 X 1.0 -3 180.00 -In3 N_2 C_31 X 1.0 -3 180.00 -Sn3 N_2 C_31 X 1.0 -3 180.00 -Sb3 N_2 C_31 X 1.0 -3 180.00 -Te3 N_2 C_31 X 1.0 -3 180.00 -F_ N_2 C_31 X 1.0 -3 180.00 -Cl N_2 C_31 X 1.0 -3 180.00 -Br N_2 C_31 X 1.0 -3 180.00 -I_ N_2 C_31 X 1.0 -3 180.00 -H_ N_2 C_31 X 1.0 -3 180.00 -H___A N_2 C_31 X 1.0 -3 180.00 -H___b N_2 C_31 X 1.0 -3 180.00 -C_11 N_2 C_31 X 1.0 -3 180.00 -C_1 N_2 C_31 X 1.0 -3 180.00 -N_1 N_2 C_31 X 1.0 -3 180.00 -O_1 N_2 C_31 X 1.0 -3 180.00 -B_3 N_2 C_3 X 1.0 -3 180.00 -B_2 N_2 C_3 X 1/2 -6 0.00 -C_34 N_2 C_3 X 1.0 -3 180.00 -C_33 N_2 C_3 X 1.0 -3 180.00 -C_32 N_2 C_3 X 1.0 -3 180.00 -C_31 N_2 C_3 X 1.0 -3 180.00 -C_3 N_2 C_3 X 1.0 -3 180.00 -C_22 N_2 C_3 X 1/2 -6 0.00 -C_21 N_2 C_3 X 1/2 -6 0.00 -C_2 N_2 C_3 X 1/2 -6 0.00 -C_R2 N_2 C_3 X 1/2 -6 0.00 -C_R1 N_2 C_3 X 1/2 -6 0.00 -C_R N_2 C_3 X 1/2 -6 0.00 -N_3 N_2 C_3 X 1.0 -3 180.00 -N_R N_2 C_3 X 1/2 -6 0.00 -N_2 N_2 C_3 X 1/2 -6 0.00 -O_3 N_2 C_3 X 1.0 -3 180.00 -O_R N_2 C_3 X 1/2 -6 0.00 -O_2 N_2 C_3 X 1/2 -6 0.00 -Al3 N_2 C_3 X 1.0 -3 180.00 -Si3 N_2 C_3 X 1.0 -3 180.00 -P_3 N_2 C_3 X 1.0 -3 180.00 -S_3 N_2 C_3 X 1.0 -3 180.00 -Ga3 N_2 C_3 X 1.0 -3 180.00 -Ge3 N_2 C_3 X 1.0 -3 180.00 -As3 N_2 C_3 X 1.0 -3 180.00 -Se3 N_2 C_3 X 1.0 -3 180.00 -In3 N_2 C_3 X 1.0 -3 180.00 -Sn3 N_2 C_3 X 1.0 -3 180.00 -Sb3 N_2 C_3 X 1.0 -3 180.00 -Te3 N_2 C_3 X 1.0 -3 180.00 -F_ N_2 C_3 X 1.0 -3 180.00 -Cl N_2 C_3 X 1.0 -3 180.00 -Br N_2 C_3 X 1.0 -3 180.00 -I_ N_2 C_3 X 1.0 -3 180.00 -H_ N_2 C_3 X 1.0 -3 180.00 -H___A N_2 C_3 X 1.0 -3 180.00 -H___b N_2 C_3 X 1.0 -3 180.00 -C_11 N_2 C_3 X 1.0 -3 180.00 -C_1 N_2 C_3 X 1.0 -3 180.00 -N_1 N_2 C_3 X 1.0 -3 180.00 -O_1 N_2 C_3 X 1.0 -3 180.00 -X N_2 C_21 X 2.5 -2 0.00 -X N_2 C_2 X 2.5 -2 0.00 -X N_2 C_R1 X 12.5 -2 0.00 -X N_2 C_R X 12.5 -2 0.00 -B_3 N_2 N_3 X 1.0 -3 180.00 -B_2 N_2 N_3 X 1/2 -6 0.00 -C_34 N_2 N_3 X 1.0 -3 180.00 -C_33 N_2 N_3 X 1.0 -3 180.00 -C_32 N_2 N_3 X 1.0 -3 180.00 -C_31 N_2 N_3 X 1.0 -3 180.00 -C_3 N_2 N_3 X 1.0 -3 180.00 -C_22 N_2 N_3 X 1/2 -6 0.00 -C_21 N_2 N_3 X 1/2 -6 0.00 -C_2 N_2 N_3 X 1/2 -6 0.00 -C_R2 N_2 N_3 X 1/2 -6 0.00 -C_R1 N_2 N_3 X 1/2 -6 0.00 -C_R N_2 N_3 X 1/2 -6 0.00 -N_3 N_2 N_3 X 1.0 -3 180.00 -N_R N_2 N_3 X 1/2 -6 0.00 -N_2 N_2 N_3 X 1/2 -6 0.00 -O_3 N_2 N_3 X 1.0 -3 180.00 -O_R N_2 N_3 X 1/2 -6 0.00 -O_2 N_2 N_3 X 1/2 -6 0.00 -Al3 N_2 N_3 X 1.0 -3 180.00 -Si3 N_2 N_3 X 1.0 -3 180.00 -P_3 N_2 N_3 X 1.0 -3 180.00 -S_3 N_2 N_3 X 1.0 -3 180.00 -Ga3 N_2 N_3 X 1.0 -3 180.00 -Ge3 N_2 N_3 X 1.0 -3 180.00 -As3 N_2 N_3 X 1.0 -3 180.00 -Se3 N_2 N_3 X 1.0 -3 180.00 -In3 N_2 N_3 X 1.0 -3 180.00 -Sn3 N_2 N_3 X 1.0 -3 180.00 -Sb3 N_2 N_3 X 1.0 -3 180.00 -Te3 N_2 N_3 X 1.0 -3 180.00 -F_ N_2 N_3 X 1.0 -3 180.00 -Cl N_2 N_3 X 1.0 -3 180.00 -Br N_2 N_3 X 1.0 -3 180.00 -I_ N_2 N_3 X 1.0 -3 180.00 -H_ N_2 N_3 X 1.0 -3 180.00 -H___A N_2 N_3 X 1.0 -3 180.00 -H___b N_2 N_3 X 1.0 -3 180.00 -C_11 N_2 N_3 X 1.0 -3 180.00 -C_1 N_2 N_3 X 1.0 -3 180.00 -N_1 N_2 N_3 X 1.0 -3 180.00 -O_1 N_2 N_3 X 1.0 -3 180.00 -X N_2 N_R X 12.5 -2 0.00 -X N_2 N_2 X 2.5 -2 0.00 -X O_3 B_3 X 1.0 -3 180.00 -X O_3 B_2 X 1.0 -2 0.00 -X O_3 C_31 X 1.0 -3 180.00 -X O_3 C_3 X 1.0 -3 180.00 -X O_3 C_21 X 1.0 -2 0.00 -X O_3 C_2 X 1.0 -2 0.00 -X O_3 C_R1 X 1.0 -2 0.00 -X O_3 C_R X 1.0 -2 0.00 -X O_3 N_3 X 1.0 -3 180.00 -X O_3 N_R X 1.0 -2 0.00 -X O_3 N_2 X 1.0 -2 0.00 -X O_3 O_3 X 1.0 -2 180.00 -B_3 O_R B_3 X 1.0 -3 180.00 -B_2 O_R B_3 X 1/2 -6 0.00 -C_34 O_R B_3 X 1.0 -3 180.00 -C_33 O_R B_3 X 1.0 -3 180.00 -C_32 O_R B_3 X 1.0 -3 180.00 -C_31 O_R B_3 X 1.0 -3 180.00 -C_3 O_R B_3 X 1.0 -3 180.00 -C_22 O_R B_3 X 1/2 -6 0.00 -C_21 O_R B_3 X 1/2 -6 0.00 -C_2 O_R B_3 X 1/2 -6 0.00 -C_R2 O_R B_3 X 1/2 -6 0.00 -C_R1 O_R B_3 X 1/2 -6 0.00 -C_R O_R B_3 X 1/2 -6 0.00 -N_3 O_R B_3 X 1.0 -3 180.00 -N_R O_R B_3 X 1/2 -6 0.00 -N_2 O_R B_3 X 1/2 -6 0.00 -O_3 O_R B_3 X 1.0 -3 180.00 -O_R O_R B_3 X 1/2 -6 0.00 -O_2 O_R B_3 X 1/2 -6 0.00 -Al3 O_R B_3 X 1.0 -3 180.00 -Si3 O_R B_3 X 1.0 -3 180.00 -P_3 O_R B_3 X 1.0 -3 180.00 -S_3 O_R B_3 X 1.0 -3 180.00 -Ga3 O_R B_3 X 1.0 -3 180.00 -Ge3 O_R B_3 X 1.0 -3 180.00 -As3 O_R B_3 X 1.0 -3 180.00 -Se3 O_R B_3 X 1.0 -3 180.00 -In3 O_R B_3 X 1.0 -3 180.00 -Sn3 O_R B_3 X 1.0 -3 180.00 -Sb3 O_R B_3 X 1.0 -3 180.00 -Te3 O_R B_3 X 1.0 -3 180.00 -F_ O_R B_3 X 1.0 -3 180.00 -Cl O_R B_3 X 1.0 -3 180.00 -Br O_R B_3 X 1.0 -3 180.00 -I_ O_R B_3 X 1.0 -3 180.00 -H_ O_R B_3 X 1.0 -3 180.00 -H___A O_R B_3 X 1.0 -3 180.00 -H___b O_R B_3 X 1.0 -3 180.00 -C_11 O_R B_3 X 1.0 -3 180.00 -C_1 O_R B_3 X 1.0 -3 180.00 -N_1 O_R B_3 X 1.0 -3 180.00 -O_1 O_R B_3 X 1.0 -3 180.00 -X O_R B_2 X 12.5 -2 0.00 -B_3 O_R C_32 X 1.0 -3 180.00 -B_2 O_R C_32 X 1/2 -6 0.00 -C_34 O_R C_32 X 1.0 -3 180.00 -C_33 O_R C_32 X 1.0 -3 180.00 -C_32 O_R C_32 X 1.0 -3 180.00 -C_31 O_R C_32 X 1.0 -3 180.00 -C_3 O_R C_32 X 1.0 -3 180.00 -C_22 O_R C_32 X 1/2 -6 0.00 -C_21 O_R C_32 X 1/2 -6 0.00 -C_2 O_R C_32 X 1/2 -6 0.00 -C_R2 O_R C_32 X 1/2 -6 0.00 -C_R1 O_R C_32 X 1/2 -6 0.00 -C_R O_R C_32 X 1/2 -6 0.00 -N_3 O_R C_32 X 1.0 -3 180.00 -N_R O_R C_32 X 1/2 -6 0.00 -N_2 O_R C_32 X 1/2 -6 0.00 -O_3 O_R C_32 X 1.0 -3 180.00 -O_R O_R C_32 X 1/2 -6 0.00 -O_2 O_R C_32 X 1/2 -6 0.00 -Al3 O_R C_32 X 1.0 -3 180.00 -Si3 O_R C_32 X 1.0 -3 180.00 -P_3 O_R C_32 X 1.0 -3 180.00 -S_3 O_R C_32 X 1.0 -3 180.00 -Ga3 O_R C_32 X 1.0 -3 180.00 -Ge3 O_R C_32 X 1.0 -3 180.00 -As3 O_R C_32 X 1.0 -3 180.00 -Se3 O_R C_32 X 1.0 -3 180.00 -In3 O_R C_32 X 1.0 -3 180.00 -Sn3 O_R C_32 X 1.0 -3 180.00 -Sb3 O_R C_32 X 1.0 -3 180.00 -Te3 O_R C_32 X 1.0 -3 180.00 -F_ O_R C_32 X 1.0 -3 180.00 -Cl O_R C_32 X 1.0 -3 180.00 -Br O_R C_32 X 1.0 -3 180.00 -I_ O_R C_32 X 1.0 -3 180.00 -H_ O_R C_32 X 1.0 -3 180.00 -H___A O_R C_32 X 1.0 -3 180.00 -H___b O_R C_32 X 1.0 -3 180.00 -C_11 O_R C_32 X 1.0 -3 180.00 -C_1 O_R C_32 X 1.0 -3 180.00 -N_1 O_R C_32 X 1.0 -3 180.00 -O_1 O_R C_32 X 1.0 -3 180.00 -B_3 O_R C_31 X 1.0 -3 180.00 -B_2 O_R C_31 X 1/2 -6 0.00 -C_34 O_R C_31 X 1.0 -3 180.00 -C_33 O_R C_31 X 1.0 -3 180.00 -C_32 O_R C_31 X 1.0 -3 180.00 -C_31 O_R C_31 X 1.0 -3 180.00 -C_3 O_R C_31 X 1.0 -3 180.00 -C_22 O_R C_31 X 1/2 -6 0.00 -C_21 O_R C_31 X 1/2 -6 0.00 -C_2 O_R C_31 X 1/2 -6 0.00 -C_R2 O_R C_31 X 1/2 -6 0.00 -C_R1 O_R C_31 X 1/2 -6 0.00 -C_R O_R C_31 X 1/2 -6 0.00 -N_3 O_R C_31 X 1.0 -3 180.00 -N_R O_R C_31 X 1/2 -6 0.00 -N_2 O_R C_31 X 1/2 -6 0.00 -O_3 O_R C_31 X 1.0 -3 180.00 -O_R O_R C_31 X 1/2 -6 0.00 -O_2 O_R C_31 X 1/2 -6 0.00 -Al3 O_R C_31 X 1.0 -3 180.00 -Si3 O_R C_31 X 1.0 -3 180.00 -P_3 O_R C_31 X 1.0 -3 180.00 -S_3 O_R C_31 X 1.0 -3 180.00 -Ga3 O_R C_31 X 1.0 -3 180.00 -Ge3 O_R C_31 X 1.0 -3 180.00 -As3 O_R C_31 X 1.0 -3 180.00 -Se3 O_R C_31 X 1.0 -3 180.00 -In3 O_R C_31 X 1.0 -3 180.00 -Sn3 O_R C_31 X 1.0 -3 180.00 -Sb3 O_R C_31 X 1.0 -3 180.00 -Te3 O_R C_31 X 1.0 -3 180.00 -F_ O_R C_31 X 1.0 -3 180.00 -Cl O_R C_31 X 1.0 -3 180.00 -Br O_R C_31 X 1.0 -3 180.00 -I_ O_R C_31 X 1.0 -3 180.00 -H_ O_R C_31 X 1.0 -3 180.00 -H___A O_R C_31 X 1.0 -3 180.00 -H___b O_R C_31 X 1.0 -3 180.00 -C_11 O_R C_31 X 1.0 -3 180.00 -C_1 O_R C_31 X 1.0 -3 180.00 -N_1 O_R C_31 X 1.0 -3 180.00 -O_1 O_R C_31 X 1.0 -3 180.00 -B_3 O_R C_3 X 1.0 -3 180.00 -B_2 O_R C_3 X 1/2 -6 0.00 -C_34 O_R C_3 X 1.0 -3 180.00 -C_33 O_R C_3 X 1.0 -3 180.00 -C_32 O_R C_3 X 1.0 -3 180.00 -C_31 O_R C_3 X 1.0 -3 180.00 -C_3 O_R C_3 X 1.0 -3 180.00 -C_22 O_R C_3 X 1/2 -6 0.00 -C_21 O_R C_3 X 1/2 -6 0.00 -C_2 O_R C_3 X 1/2 -6 0.00 -C_R2 O_R C_3 X 1/2 -6 0.00 -C_R1 O_R C_3 X 1/2 -6 0.00 -C_R O_R C_3 X 1/2 -6 0.00 -N_3 O_R C_3 X 1.0 -3 180.00 -N_R O_R C_3 X 1/2 -6 0.00 -N_2 O_R C_3 X 1/2 -6 0.00 -O_3 O_R C_3 X 1.0 -3 180.00 -O_R O_R C_3 X 1/2 -6 0.00 -O_2 O_R C_3 X 1/2 -6 0.00 -Al3 O_R C_3 X 1.0 -3 180.00 -Si3 O_R C_3 X 1.0 -3 180.00 -P_3 O_R C_3 X 1.0 -3 180.00 -S_3 O_R C_3 X 1.0 -3 180.00 -Ga3 O_R C_3 X 1.0 -3 180.00 -Ge3 O_R C_3 X 1.0 -3 180.00 -As3 O_R C_3 X 1.0 -3 180.00 -Se3 O_R C_3 X 1.0 -3 180.00 -In3 O_R C_3 X 1.0 -3 180.00 -Sn3 O_R C_3 X 1.0 -3 180.00 -Sb3 O_R C_3 X 1.0 -3 180.00 -Te3 O_R C_3 X 1.0 -3 180.00 -F_ O_R C_3 X 1.0 -3 180.00 -Cl O_R C_3 X 1.0 -3 180.00 -Br O_R C_3 X 1.0 -3 180.00 -I_ O_R C_3 X 1.0 -3 180.00 -H_ O_R C_3 X 1.0 -3 180.00 -H___A O_R C_3 X 1.0 -3 180.00 -H___b O_R C_3 X 1.0 -3 180.00 -C_11 O_R C_3 X 1.0 -3 180.00 -C_1 O_R C_3 X 1.0 -3 180.00 -N_1 O_R C_3 X 1.0 -3 180.00 -O_1 O_R C_3 X 1.0 -3 180.00 -X O_R C_21 X 12.5 -2 0.00 -X O_R C_2 X 12.5 -2 0.00 -X O_R C_R1 X 12.5 -2 0.00 -X O_R C_R X 12.5 -2 0.00 -B_3 O_R N_3 X 1.0 -3 180.00 -B_2 O_R N_3 X 1/2 -6 0.00 -C_34 O_R N_3 X 1.0 -3 180.00 -C_33 O_R N_3 X 1.0 -3 180.00 -C_32 O_R N_3 X 1.0 -3 180.00 -C_31 O_R N_3 X 1.0 -3 180.00 -C_3 O_R N_3 X 1.0 -3 180.00 -C_22 O_R N_3 X 1/2 -6 0.00 -C_21 O_R N_3 X 1/2 -6 0.00 -C_2 O_R N_3 X 1/2 -6 0.00 -C_R2 O_R N_3 X 1/2 -6 0.00 -C_R1 O_R N_3 X 1/2 -6 0.00 -C_R O_R N_3 X 1/2 -6 0.00 -N_3 O_R N_3 X 1.0 -3 180.00 -N_R O_R N_3 X 1/2 -6 0.00 -N_2 O_R N_3 X 1/2 -6 0.00 -O_3 O_R N_3 X 1.0 -3 180.00 -O_R O_R N_3 X 1/2 -6 0.00 -O_2 O_R N_3 X 1/2 -6 0.00 -Al3 O_R N_3 X 1.0 -3 180.00 -Si3 O_R N_3 X 1.0 -3 180.00 -P_3 O_R N_3 X 1.0 -3 180.00 -S_3 O_R N_3 X 1.0 -3 180.00 -Ga3 O_R N_3 X 1.0 -3 180.00 -Ge3 O_R N_3 X 1.0 -3 180.00 -As3 O_R N_3 X 1.0 -3 180.00 -Se3 O_R N_3 X 1.0 -3 180.00 -In3 O_R N_3 X 1.0 -3 180.00 -Sn3 O_R N_3 X 1.0 -3 180.00 -Sb3 O_R N_3 X 1.0 -3 180.00 -Te3 O_R N_3 X 1.0 -3 180.00 -F_ O_R N_3 X 1.0 -3 180.00 -Cl O_R N_3 X 1.0 -3 180.00 -Br O_R N_3 X 1.0 -3 180.00 -I_ O_R N_3 X 1.0 -3 180.00 -H_ O_R N_3 X 1.0 -3 180.00 -H___A O_R N_3 X 1.0 -3 180.00 -H___b O_R N_3 X 1.0 -3 180.00 -C_11 O_R N_3 X 1.0 -3 180.00 -C_1 O_R N_3 X 1.0 -3 180.00 -N_1 O_R N_3 X 1.0 -3 180.00 -O_1 O_R N_3 X 1.0 -3 180.00 -X O_R N_R X 12.5 -2 0.00 -X O_R N_2 X 12.5 -2 0.00 -X O_R O_3 X 1.0 -2 0.00 -X O_R O_R X 12.5 -2 0.00 -B_3 O_2 B_3 X 1.0 -3 180.00 -B_2 O_2 B_3 X 1/2 -6 0.00 -C_34 O_2 B_3 X 1.0 -3 180.00 -C_33 O_2 B_3 X 1.0 -3 180.00 -C_32 O_2 B_3 X 1.0 -3 180.00 -C_31 O_2 B_3 X 1.0 -3 180.00 -C_3 O_2 B_3 X 1.0 -3 180.00 -C_22 O_2 B_3 X 1/2 -6 0.00 -C_21 O_2 B_3 X 1/2 -6 0.00 -C_2 O_2 B_3 X 1/2 -6 0.00 -C_R2 O_2 B_3 X 1/2 -6 0.00 -C_R1 O_2 B_3 X 1/2 -6 0.00 -C_R O_2 B_3 X 1/2 -6 0.00 -N_3 O_2 B_3 X 1.0 -3 180.00 -N_R O_2 B_3 X 1/2 -6 0.00 -N_2 O_2 B_3 X 1/2 -6 0.00 -O_3 O_2 B_3 X 1.0 -3 180.00 -O_R O_2 B_3 X 1/2 -6 0.00 -O_2 O_2 B_3 X 1/2 -6 0.00 -Al3 O_2 B_3 X 1.0 -3 180.00 -Si3 O_2 B_3 X 1.0 -3 180.00 -P_3 O_2 B_3 X 1.0 -3 180.00 -S_3 O_2 B_3 X 1.0 -3 180.00 -Ga3 O_2 B_3 X 1.0 -3 180.00 -Ge3 O_2 B_3 X 1.0 -3 180.00 -As3 O_2 B_3 X 1.0 -3 180.00 -Se3 O_2 B_3 X 1.0 -3 180.00 -In3 O_2 B_3 X 1.0 -3 180.00 -Sn3 O_2 B_3 X 1.0 -3 180.00 -Sb3 O_2 B_3 X 1.0 -3 180.00 -Te3 O_2 B_3 X 1.0 -3 180.00 -F_ O_2 B_3 X 1.0 -3 180.00 -Cl O_2 B_3 X 1.0 -3 180.00 -Br O_2 B_3 X 1.0 -3 180.00 -I_ O_2 B_3 X 1.0 -3 180.00 -H_ O_2 B_3 X 1.0 -3 180.00 -H___A O_2 B_3 X 1.0 -3 180.00 -H___b O_2 B_3 X 1.0 -3 180.00 -C_11 O_2 B_3 X 1.0 -3 180.00 -C_1 O_2 B_3 X 1.0 -3 180.00 -N_1 O_2 B_3 X 1.0 -3 180.00 -O_1 O_2 B_3 X 1.0 -3 180.00 -X O_2 B_2 X 2.5 -2 0.00 -B_3 O_2 C_32 X 1.0 -3 180.00 -B_2 O_2 C_32 X 1/2 -6 0.00 -C_34 O_2 C_32 X 1.0 -3 180.00 -C_33 O_2 C_32 X 1.0 -3 180.00 -C_32 O_2 C_32 X 1.0 -3 180.00 -C_31 O_2 C_32 X 1.0 -3 180.00 -C_3 O_2 C_32 X 1.0 -3 180.00 -C_22 O_2 C_32 X 1/2 -6 0.00 -C_21 O_2 C_32 X 1/2 -6 0.00 -C_2 O_2 C_32 X 1/2 -6 0.00 -C_R2 O_2 C_32 X 1/2 -6 0.00 -C_R1 O_2 C_32 X 1/2 -6 0.00 -C_R O_2 C_32 X 1/2 -6 0.00 -N_3 O_2 C_32 X 1.0 -3 180.00 -N_R O_2 C_32 X 1/2 -6 0.00 -N_2 O_2 C_32 X 1/2 -6 0.00 -O_3 O_2 C_32 X 1.0 -3 180.00 -O_R O_2 C_32 X 1/2 -6 0.00 -O_2 O_2 C_32 X 1/2 -6 0.00 -Al3 O_2 C_32 X 1.0 -3 180.00 -Si3 O_2 C_32 X 1.0 -3 180.00 -P_3 O_2 C_32 X 1.0 -3 180.00 -S_3 O_2 C_32 X 1.0 -3 180.00 -Ga3 O_2 C_32 X 1.0 -3 180.00 -Ge3 O_2 C_32 X 1.0 -3 180.00 -As3 O_2 C_32 X 1.0 -3 180.00 -Se3 O_2 C_32 X 1.0 -3 180.00 -In3 O_2 C_32 X 1.0 -3 180.00 -Sn3 O_2 C_32 X 1.0 -3 180.00 -Sb3 O_2 C_32 X 1.0 -3 180.00 -Te3 O_2 C_32 X 1.0 -3 180.00 -F_ O_2 C_32 X 1.0 -3 180.00 -Cl O_2 C_32 X 1.0 -3 180.00 -Br O_2 C_32 X 1.0 -3 180.00 -I_ O_2 C_32 X 1.0 -3 180.00 -H_ O_2 C_32 X 1.0 -3 180.00 -H___A O_2 C_32 X 1.0 -3 180.00 -H___b O_2 C_32 X 1.0 -3 180.00 -C_11 O_2 C_32 X 1.0 -3 180.00 -C_1 O_2 C_32 X 1.0 -3 180.00 -N_1 O_2 C_32 X 1.0 -3 180.00 -O_1 O_2 C_32 X 1.0 -3 180.00 -B_3 O_2 C_31 X 1.0 -3 180.00 -B_2 O_2 C_31 X 1/2 -6 0.00 -C_34 O_2 C_31 X 1.0 -3 180.00 -C_33 O_2 C_31 X 1.0 -3 180.00 -C_32 O_2 C_31 X 1.0 -3 180.00 -C_31 O_2 C_31 X 1.0 -3 180.00 -C_3 O_2 C_31 X 1.0 -3 180.00 -C_22 O_2 C_31 X 1/2 -6 0.00 -C_21 O_2 C_31 X 1/2 -6 0.00 -C_2 O_2 C_31 X 1/2 -6 0.00 -C_R2 O_2 C_31 X 1/2 -6 0.00 -C_R1 O_2 C_31 X 1/2 -6 0.00 -C_R O_2 C_31 X 1/2 -6 0.00 -N_3 O_2 C_31 X 1.0 -3 180.00 -N_R O_2 C_31 X 1/2 -6 0.00 -N_2 O_2 C_31 X 1/2 -6 0.00 -O_3 O_2 C_31 X 1.0 -3 180.00 -O_R O_2 C_31 X 1/2 -6 0.00 -O_2 O_2 C_31 X 1/2 -6 0.00 -Al3 O_2 C_31 X 1.0 -3 180.00 -Si3 O_2 C_31 X 1.0 -3 180.00 -P_3 O_2 C_31 X 1.0 -3 180.00 -S_3 O_2 C_31 X 1.0 -3 180.00 -Ga3 O_2 C_31 X 1.0 -3 180.00 -Ge3 O_2 C_31 X 1.0 -3 180.00 -As3 O_2 C_31 X 1.0 -3 180.00 -Se3 O_2 C_31 X 1.0 -3 180.00 -In3 O_2 C_31 X 1.0 -3 180.00 -Sn3 O_2 C_31 X 1.0 -3 180.00 -Sb3 O_2 C_31 X 1.0 -3 180.00 -Te3 O_2 C_31 X 1.0 -3 180.00 -F_ O_2 C_31 X 1.0 -3 180.00 -Cl O_2 C_31 X 1.0 -3 180.00 -Br O_2 C_31 X 1.0 -3 180.00 -I_ O_2 C_31 X 1.0 -3 180.00 -H_ O_2 C_31 X 1.0 -3 180.00 -H___A O_2 C_31 X 1.0 -3 180.00 -H___b O_2 C_31 X 1.0 -3 180.00 -C_11 O_2 C_31 X 1.0 -3 180.00 -C_1 O_2 C_31 X 1.0 -3 180.00 -N_1 O_2 C_31 X 1.0 -3 180.00 -O_1 O_2 C_31 X 1.0 -3 180.00 -B_3 O_2 C_3 X 1.0 -3 180.00 -B_2 O_2 C_3 X 1/2 -6 0.00 -C_34 O_2 C_3 X 1.0 -3 180.00 -C_33 O_2 C_3 X 1.0 -3 180.00 -C_32 O_2 C_3 X 1.0 -3 180.00 -C_31 O_2 C_3 X 1.0 -3 180.00 -C_3 O_2 C_3 X 1.0 -3 180.00 -C_22 O_2 C_3 X 1/2 -6 0.00 -C_21 O_2 C_3 X 1/2 -6 0.00 -C_2 O_2 C_3 X 1/2 -6 0.00 -C_R2 O_2 C_3 X 1/2 -6 0.00 -C_R1 O_2 C_3 X 1/2 -6 0.00 -C_R O_2 C_3 X 1/2 -6 0.00 -N_3 O_2 C_3 X 1.0 -3 180.00 -N_R O_2 C_3 X 1/2 -6 0.00 -N_2 O_2 C_3 X 1/2 -6 0.00 -O_3 O_2 C_3 X 1.0 -3 180.00 -O_R O_2 C_3 X 1/2 -6 0.00 -O_2 O_2 C_3 X 1/2 -6 0.00 -Al3 O_2 C_3 X 1.0 -3 180.00 -Si3 O_2 C_3 X 1.0 -3 180.00 -P_3 O_2 C_3 X 1.0 -3 180.00 -S_3 O_2 C_3 X 1.0 -3 180.00 -Ga3 O_2 C_3 X 1.0 -3 180.00 -Ge3 O_2 C_3 X 1.0 -3 180.00 -As3 O_2 C_3 X 1.0 -3 180.00 -Se3 O_2 C_3 X 1.0 -3 180.00 -In3 O_2 C_3 X 1.0 -3 180.00 -Sn3 O_2 C_3 X 1.0 -3 180.00 -Sb3 O_2 C_3 X 1.0 -3 180.00 -Te3 O_2 C_3 X 1.0 -3 180.00 -F_ O_2 C_3 X 1.0 -3 180.00 -Cl O_2 C_3 X 1.0 -3 180.00 -Br O_2 C_3 X 1.0 -3 180.00 -I_ O_2 C_3 X 1.0 -3 180.00 -H_ O_2 C_3 X 1.0 -3 180.00 -H___A O_2 C_3 X 1.0 -3 180.00 -H___b O_2 C_3 X 1.0 -3 180.00 -C_11 O_2 C_3 X 1.0 -3 180.00 -C_1 O_2 C_3 X 1.0 -3 180.00 -N_1 O_2 C_3 X 1.0 -3 180.00 -O_1 O_2 C_3 X 1.0 -3 180.00 -X O_2 C_21 X 2.5 -2 0.00 -X O_2 C_2 X 2.5 -2 0.00 -X O_2 C_R1 X 12.5 -2 0.00 -X O_2 C_R X 12.5 -2 0.00 -B_3 O_2 N_3 X 1.0 -3 180.00 -B_2 O_2 N_3 X 1/2 -6 0.00 -C_34 O_2 N_3 X 1.0 -3 180.00 -C_33 O_2 N_3 X 1.0 -3 180.00 -C_32 O_2 N_3 X 1.0 -3 180.00 -C_31 O_2 N_3 X 1.0 -3 180.00 -C_3 O_2 N_3 X 1.0 -3 180.00 -C_22 O_2 N_3 X 1/2 -6 0.00 -C_21 O_2 N_3 X 1/2 -6 0.00 -C_2 O_2 N_3 X 1/2 -6 0.00 -C_R2 O_2 N_3 X 1/2 -6 0.00 -C_R1 O_2 N_3 X 1/2 -6 0.00 -C_R O_2 N_3 X 1/2 -6 0.00 -N_3 O_2 N_3 X 1.0 -3 180.00 -N_R O_2 N_3 X 1/2 -6 0.00 -N_2 O_2 N_3 X 1/2 -6 0.00 -O_3 O_2 N_3 X 1.0 -3 180.00 -O_R O_2 N_3 X 1/2 -6 0.00 -O_2 O_2 N_3 X 1/2 -6 0.00 -Al3 O_2 N_3 X 1.0 -3 180.00 -Si3 O_2 N_3 X 1.0 -3 180.00 -P_3 O_2 N_3 X 1.0 -3 180.00 -S_3 O_2 N_3 X 1.0 -3 180.00 -Ga3 O_2 N_3 X 1.0 -3 180.00 -Ge3 O_2 N_3 X 1.0 -3 180.00 -As3 O_2 N_3 X 1.0 -3 180.00 -Se3 O_2 N_3 X 1.0 -3 180.00 -In3 O_2 N_3 X 1.0 -3 180.00 -Sn3 O_2 N_3 X 1.0 -3 180.00 -Sb3 O_2 N_3 X 1.0 -3 180.00 -Te3 O_2 N_3 X 1.0 -3 180.00 -F_ O_2 N_3 X 1.0 -3 180.00 -Cl O_2 N_3 X 1.0 -3 180.00 -Br O_2 N_3 X 1.0 -3 180.00 -I_ O_2 N_3 X 1.0 -3 180.00 -H_ O_2 N_3 X 1.0 -3 180.00 -H___A O_2 N_3 X 1.0 -3 180.00 -H___b O_2 N_3 X 1.0 -3 180.00 -C_11 O_2 N_3 X 1.0 -3 180.00 -C_1 O_2 N_3 X 1.0 -3 180.00 -N_1 O_2 N_3 X 1.0 -3 180.00 -O_1 O_2 N_3 X 1.0 -3 180.00 -X O_2 N_R X 12.5 -2 0.00 -X O_2 N_2 X 2.5 -2 0.00 -X O_2 O_3 X 1.0 -2 0.00 -X O_2 O_R X 12.5 -2 0.00 -X O_2 O_2 X 2.5 -2 0.00 -X Al3 B_3 X 1.0 -3 180.00 -B_3 B_2 Al3 X 1.0 -3 180.00 -B_2 B_2 Al3 X 1/2 -6 0.00 -C_34 B_2 Al3 X 1.0 -3 180.00 -C_33 B_2 Al3 X 1.0 -3 180.00 -C_32 B_2 Al3 X 1.0 -3 180.00 -C_31 B_2 Al3 X 1.0 -3 180.00 -C_3 B_2 Al3 X 1.0 -3 180.00 -C_22 B_2 Al3 X 1/2 -6 0.00 -C_21 B_2 Al3 X 1/2 -6 0.00 -C_2 B_2 Al3 X 1/2 -6 0.00 -C_R2 B_2 Al3 X 1/2 -6 0.00 -C_R1 B_2 Al3 X 1/2 -6 0.00 -C_R B_2 Al3 X 1/2 -6 0.00 -N_3 B_2 Al3 X 1.0 -3 180.00 -N_R B_2 Al3 X 1/2 -6 0.00 -N_2 B_2 Al3 X 1/2 -6 0.00 -O_3 B_2 Al3 X 1.0 -3 180.00 -O_R B_2 Al3 X 1/2 -6 0.00 -O_2 B_2 Al3 X 1/2 -6 0.00 -Al3 B_2 Al3 X 1.0 -3 180.00 -Si3 B_2 Al3 X 1.0 -3 180.00 -P_3 B_2 Al3 X 1.0 -3 180.00 -S_3 B_2 Al3 X 1.0 -3 180.00 -Ga3 B_2 Al3 X 1.0 -3 180.00 -Ge3 B_2 Al3 X 1.0 -3 180.00 -As3 B_2 Al3 X 1.0 -3 180.00 -Se3 B_2 Al3 X 1.0 -3 180.00 -In3 B_2 Al3 X 1.0 -3 180.00 -Sn3 B_2 Al3 X 1.0 -3 180.00 -Sb3 B_2 Al3 X 1.0 -3 180.00 -Te3 B_2 Al3 X 1.0 -3 180.00 -F_ B_2 Al3 X 1.0 -3 180.00 -Cl B_2 Al3 X 1.0 -3 180.00 -Br B_2 Al3 X 1.0 -3 180.00 -I_ B_2 Al3 X 1.0 -3 180.00 -H_ B_2 Al3 X 1.0 -3 180.00 -H___A B_2 Al3 X 1.0 -3 180.00 -H___b B_2 Al3 X 1.0 -3 180.00 -C_11 B_2 Al3 X 1.0 -3 180.00 -C_1 B_2 Al3 X 1.0 -3 180.00 -N_1 B_2 Al3 X 1.0 -3 180.00 -O_1 B_2 Al3 X 1.0 -3 180.00 -X Al3 C_31 X 1.0 -3 180.00 -X Al3 C_3 X 1.0 -3 180.00 -B_3 C_21 Al3 X 1.0 -3 180.00 -B_2 C_21 Al3 X 1/2 -6 0.00 -C_34 C_21 Al3 X 1.0 -3 180.00 -C_33 C_21 Al3 X 1.0 -3 180.00 -C_32 C_21 Al3 X 1.0 -3 180.00 -C_31 C_21 Al3 X 1.0 -3 180.00 -C_3 C_21 Al3 X 1.0 -3 180.00 -C_22 C_21 Al3 X 1/2 -6 0.00 -C_21 C_21 Al3 X 1/2 -6 0.00 -C_2 C_21 Al3 X 1/2 -6 0.00 -C_R2 C_21 Al3 X 1/2 -6 0.00 -C_R1 C_21 Al3 X 1/2 -6 0.00 -C_R C_21 Al3 X 1/2 -6 0.00 -N_3 C_21 Al3 X 1.0 -3 180.00 -N_R C_21 Al3 X 1/2 -6 0.00 -N_2 C_21 Al3 X 1/2 -6 0.00 -O_3 C_21 Al3 X 1.0 -3 180.00 -O_R C_21 Al3 X 1/2 -6 0.00 -O_2 C_21 Al3 X 1/2 -6 0.00 -Al3 C_21 Al3 X 1.0 -3 180.00 -Si3 C_21 Al3 X 1.0 -3 180.00 -P_3 C_21 Al3 X 1.0 -3 180.00 -S_3 C_21 Al3 X 1.0 -3 180.00 -Ga3 C_21 Al3 X 1.0 -3 180.00 -Ge3 C_21 Al3 X 1.0 -3 180.00 -As3 C_21 Al3 X 1.0 -3 180.00 -Se3 C_21 Al3 X 1.0 -3 180.00 -In3 C_21 Al3 X 1.0 -3 180.00 -Sn3 C_21 Al3 X 1.0 -3 180.00 -Sb3 C_21 Al3 X 1.0 -3 180.00 -Te3 C_21 Al3 X 1.0 -3 180.00 -F_ C_21 Al3 X 1.0 -3 180.00 -Cl C_21 Al3 X 1.0 -3 180.00 -Br C_21 Al3 X 1.0 -3 180.00 -I_ C_21 Al3 X 1.0 -3 180.00 -H_ C_21 Al3 X 1.0 -3 180.00 -H___A C_21 Al3 X 1.0 -3 180.00 -H___b C_21 Al3 X 1.0 -3 180.00 -C_11 C_21 Al3 X 1.0 -3 180.00 -C_1 C_21 Al3 X 1.0 -3 180.00 -N_1 C_21 Al3 X 1.0 -3 180.00 -O_1 C_21 Al3 X 1.0 -3 180.00 -B_3 C_2 Al3 X 1.0 -3 180.00 -B_2 C_2 Al3 X 1/2 -6 0.00 -C_34 C_2 Al3 X 1.0 -3 180.00 -C_33 C_2 Al3 X 1.0 -3 180.00 -C_32 C_2 Al3 X 1.0 -3 180.00 -C_31 C_2 Al3 X 1.0 -3 180.00 -C_3 C_2 Al3 X 1.0 -3 180.00 -C_22 C_2 Al3 X 1/2 -6 0.00 -C_21 C_2 Al3 X 1/2 -6 0.00 -C_2 C_2 Al3 X 1/2 -6 0.00 -C_R2 C_2 Al3 X 1/2 -6 0.00 -C_R1 C_2 Al3 X 1/2 -6 0.00 -C_R C_2 Al3 X 1/2 -6 0.00 -N_3 C_2 Al3 X 1.0 -3 180.00 -N_R C_2 Al3 X 1/2 -6 0.00 -N_2 C_2 Al3 X 1/2 -6 0.00 -O_3 C_2 Al3 X 1.0 -3 180.00 -O_R C_2 Al3 X 1/2 -6 0.00 -O_2 C_2 Al3 X 1/2 -6 0.00 -Al3 C_2 Al3 X 1.0 -3 180.00 -Si3 C_2 Al3 X 1.0 -3 180.00 -P_3 C_2 Al3 X 1.0 -3 180.00 -S_3 C_2 Al3 X 1.0 -3 180.00 -Ga3 C_2 Al3 X 1.0 -3 180.00 -Ge3 C_2 Al3 X 1.0 -3 180.00 -As3 C_2 Al3 X 1.0 -3 180.00 -Se3 C_2 Al3 X 1.0 -3 180.00 -In3 C_2 Al3 X 1.0 -3 180.00 -Sn3 C_2 Al3 X 1.0 -3 180.00 -Sb3 C_2 Al3 X 1.0 -3 180.00 -Te3 C_2 Al3 X 1.0 -3 180.00 -F_ C_2 Al3 X 1.0 -3 180.00 -Cl C_2 Al3 X 1.0 -3 180.00 -Br C_2 Al3 X 1.0 -3 180.00 -I_ C_2 Al3 X 1.0 -3 180.00 -H_ C_2 Al3 X 1.0 -3 180.00 -H___A C_2 Al3 X 1.0 -3 180.00 -H___b C_2 Al3 X 1.0 -3 180.00 -C_11 C_2 Al3 X 1.0 -3 180.00 -C_1 C_2 Al3 X 1.0 -3 180.00 -N_1 C_2 Al3 X 1.0 -3 180.00 -O_1 C_2 Al3 X 1.0 -3 180.00 -B_3 C_R1 Al3 X 1.0 -3 180.00 -B_2 C_R1 Al3 X 1/2 -6 0.00 -C_34 C_R1 Al3 X 1.0 -3 180.00 -C_33 C_R1 Al3 X 1.0 -3 180.00 -C_32 C_R1 Al3 X 1.0 -3 180.00 -C_31 C_R1 Al3 X 1.0 -3 180.00 -C_3 C_R1 Al3 X 1.0 -3 180.00 -C_22 C_R1 Al3 X 1/2 -6 0.00 -C_21 C_R1 Al3 X 1/2 -6 0.00 -C_2 C_R1 Al3 X 1/2 -6 0.00 -C_R2 C_R1 Al3 X 1/2 -6 0.00 -C_R1 C_R1 Al3 X 1/2 -6 0.00 -C_R C_R1 Al3 X 1/2 -6 0.00 -N_3 C_R1 Al3 X 1.0 -3 180.00 -N_R C_R1 Al3 X 1/2 -6 0.00 -N_2 C_R1 Al3 X 1/2 -6 0.00 -O_3 C_R1 Al3 X 1.0 -3 180.00 -O_R C_R1 Al3 X 1/2 -6 0.00 -O_2 C_R1 Al3 X 1/2 -6 0.00 -Al3 C_R1 Al3 X 1.0 -3 180.00 -Si3 C_R1 Al3 X 1.0 -3 180.00 -P_3 C_R1 Al3 X 1.0 -3 180.00 -S_3 C_R1 Al3 X 1.0 -3 180.00 -Ga3 C_R1 Al3 X 1.0 -3 180.00 -Ge3 C_R1 Al3 X 1.0 -3 180.00 -As3 C_R1 Al3 X 1.0 -3 180.00 -Se3 C_R1 Al3 X 1.0 -3 180.00 -In3 C_R1 Al3 X 1.0 -3 180.00 -Sn3 C_R1 Al3 X 1.0 -3 180.00 -Sb3 C_R1 Al3 X 1.0 -3 180.00 -Te3 C_R1 Al3 X 1.0 -3 180.00 -F_ C_R1 Al3 X 1.0 -3 180.00 -Cl C_R1 Al3 X 1.0 -3 180.00 -Br C_R1 Al3 X 1.0 -3 180.00 -I_ C_R1 Al3 X 1.0 -3 180.00 -H_ C_R1 Al3 X 1.0 -3 180.00 -H___A C_R1 Al3 X 1.0 -3 180.00 -H___b C_R1 Al3 X 1.0 -3 180.00 -C_11 C_R1 Al3 X 1.0 -3 180.00 -C_1 C_R1 Al3 X 1.0 -3 180.00 -N_1 C_R1 Al3 X 1.0 -3 180.00 -O_1 C_R1 Al3 X 1.0 -3 180.00 -B_3 C_R Al3 X 1.0 -3 180.00 -B_2 C_R Al3 X 1/2 -6 0.00 -C_34 C_R Al3 X 1.0 -3 180.00 -C_33 C_R Al3 X 1.0 -3 180.00 -C_32 C_R Al3 X 1.0 -3 180.00 -C_31 C_R Al3 X 1.0 -3 180.00 -C_3 C_R Al3 X 1.0 -3 180.00 -C_22 C_R Al3 X 1/2 -6 0.00 -C_21 C_R Al3 X 1/2 -6 0.00 -C_2 C_R Al3 X 1/2 -6 0.00 -C_R2 C_R Al3 X 1/2 -6 0.00 -C_R1 C_R Al3 X 1/2 -6 0.00 -C_R C_R Al3 X 1/2 -6 0.00 -N_3 C_R Al3 X 1.0 -3 180.00 -N_R C_R Al3 X 1/2 -6 0.00 -N_2 C_R Al3 X 1/2 -6 0.00 -O_3 C_R Al3 X 1.0 -3 180.00 -O_R C_R Al3 X 1/2 -6 0.00 -O_2 C_R Al3 X 1/2 -6 0.00 -Al3 C_R Al3 X 1.0 -3 180.00 -Si3 C_R Al3 X 1.0 -3 180.00 -P_3 C_R Al3 X 1.0 -3 180.00 -S_3 C_R Al3 X 1.0 -3 180.00 -Ga3 C_R Al3 X 1.0 -3 180.00 -Ge3 C_R Al3 X 1.0 -3 180.00 -As3 C_R Al3 X 1.0 -3 180.00 -Se3 C_R Al3 X 1.0 -3 180.00 -In3 C_R Al3 X 1.0 -3 180.00 -Sn3 C_R Al3 X 1.0 -3 180.00 -Sb3 C_R Al3 X 1.0 -3 180.00 -Te3 C_R Al3 X 1.0 -3 180.00 -F_ C_R Al3 X 1.0 -3 180.00 -Cl C_R Al3 X 1.0 -3 180.00 -Br C_R Al3 X 1.0 -3 180.00 -I_ C_R Al3 X 1.0 -3 180.00 -H_ C_R Al3 X 1.0 -3 180.00 -H___A C_R Al3 X 1.0 -3 180.00 -H___b C_R Al3 X 1.0 -3 180.00 -C_11 C_R Al3 X 1.0 -3 180.00 -C_1 C_R Al3 X 1.0 -3 180.00 -N_1 C_R Al3 X 1.0 -3 180.00 -O_1 C_R Al3 X 1.0 -3 180.00 -X Al3 N_3 X 1.0 -3 180.00 -B_3 N_R Al3 X 1.0 -3 180.00 -B_2 N_R Al3 X 1/2 -6 0.00 -C_34 N_R Al3 X 1.0 -3 180.00 -C_33 N_R Al3 X 1.0 -3 180.00 -C_32 N_R Al3 X 1.0 -3 180.00 -C_31 N_R Al3 X 1.0 -3 180.00 -C_3 N_R Al3 X 1.0 -3 180.00 -C_22 N_R Al3 X 1/2 -6 0.00 -C_21 N_R Al3 X 1/2 -6 0.00 -C_2 N_R Al3 X 1/2 -6 0.00 -C_R2 N_R Al3 X 1/2 -6 0.00 -C_R1 N_R Al3 X 1/2 -6 0.00 -C_R N_R Al3 X 1/2 -6 0.00 -N_3 N_R Al3 X 1.0 -3 180.00 -N_R N_R Al3 X 1/2 -6 0.00 -N_2 N_R Al3 X 1/2 -6 0.00 -O_3 N_R Al3 X 1.0 -3 180.00 -O_R N_R Al3 X 1/2 -6 0.00 -O_2 N_R Al3 X 1/2 -6 0.00 -Al3 N_R Al3 X 1.0 -3 180.00 -Si3 N_R Al3 X 1.0 -3 180.00 -P_3 N_R Al3 X 1.0 -3 180.00 -S_3 N_R Al3 X 1.0 -3 180.00 -Ga3 N_R Al3 X 1.0 -3 180.00 -Ge3 N_R Al3 X 1.0 -3 180.00 -As3 N_R Al3 X 1.0 -3 180.00 -Se3 N_R Al3 X 1.0 -3 180.00 -In3 N_R Al3 X 1.0 -3 180.00 -Sn3 N_R Al3 X 1.0 -3 180.00 -Sb3 N_R Al3 X 1.0 -3 180.00 -Te3 N_R Al3 X 1.0 -3 180.00 -F_ N_R Al3 X 1.0 -3 180.00 -Cl N_R Al3 X 1.0 -3 180.00 -Br N_R Al3 X 1.0 -3 180.00 -I_ N_R Al3 X 1.0 -3 180.00 -H_ N_R Al3 X 1.0 -3 180.00 -H___A N_R Al3 X 1.0 -3 180.00 -H___b N_R Al3 X 1.0 -3 180.00 -C_11 N_R Al3 X 1.0 -3 180.00 -C_1 N_R Al3 X 1.0 -3 180.00 -N_1 N_R Al3 X 1.0 -3 180.00 -O_1 N_R Al3 X 1.0 -3 180.00 -B_3 N_2 Al3 X 1.0 -3 180.00 -B_2 N_2 Al3 X 1/2 -6 0.00 -C_34 N_2 Al3 X 1.0 -3 180.00 -C_33 N_2 Al3 X 1.0 -3 180.00 -C_32 N_2 Al3 X 1.0 -3 180.00 -C_31 N_2 Al3 X 1.0 -3 180.00 -C_3 N_2 Al3 X 1.0 -3 180.00 -C_22 N_2 Al3 X 1/2 -6 0.00 -C_21 N_2 Al3 X 1/2 -6 0.00 -C_2 N_2 Al3 X 1/2 -6 0.00 -C_R2 N_2 Al3 X 1/2 -6 0.00 -C_R1 N_2 Al3 X 1/2 -6 0.00 -C_R N_2 Al3 X 1/2 -6 0.00 -N_3 N_2 Al3 X 1.0 -3 180.00 -N_R N_2 Al3 X 1/2 -6 0.00 -N_2 N_2 Al3 X 1/2 -6 0.00 -O_3 N_2 Al3 X 1.0 -3 180.00 -O_R N_2 Al3 X 1/2 -6 0.00 -O_2 N_2 Al3 X 1/2 -6 0.00 -Al3 N_2 Al3 X 1.0 -3 180.00 -Si3 N_2 Al3 X 1.0 -3 180.00 -P_3 N_2 Al3 X 1.0 -3 180.00 -S_3 N_2 Al3 X 1.0 -3 180.00 -Ga3 N_2 Al3 X 1.0 -3 180.00 -Ge3 N_2 Al3 X 1.0 -3 180.00 -As3 N_2 Al3 X 1.0 -3 180.00 -Se3 N_2 Al3 X 1.0 -3 180.00 -In3 N_2 Al3 X 1.0 -3 180.00 -Sn3 N_2 Al3 X 1.0 -3 180.00 -Sb3 N_2 Al3 X 1.0 -3 180.00 -Te3 N_2 Al3 X 1.0 -3 180.00 -F_ N_2 Al3 X 1.0 -3 180.00 -Cl N_2 Al3 X 1.0 -3 180.00 -Br N_2 Al3 X 1.0 -3 180.00 -I_ N_2 Al3 X 1.0 -3 180.00 -H_ N_2 Al3 X 1.0 -3 180.00 -H___A N_2 Al3 X 1.0 -3 180.00 -H___b N_2 Al3 X 1.0 -3 180.00 -C_11 N_2 Al3 X 1.0 -3 180.00 -C_1 N_2 Al3 X 1.0 -3 180.00 -N_1 N_2 Al3 X 1.0 -3 180.00 -O_1 N_2 Al3 X 1.0 -3 180.00 -X Al3 O_3 X 1.0 -3 180.00 -B_3 O_R Al3 X 1.0 -3 180.00 -B_2 O_R Al3 X 1/2 -6 0.00 -C_34 O_R Al3 X 1.0 -3 180.00 -C_33 O_R Al3 X 1.0 -3 180.00 -C_32 O_R Al3 X 1.0 -3 180.00 -C_31 O_R Al3 X 1.0 -3 180.00 -C_3 O_R Al3 X 1.0 -3 180.00 -C_22 O_R Al3 X 1/2 -6 0.00 -C_21 O_R Al3 X 1/2 -6 0.00 -C_2 O_R Al3 X 1/2 -6 0.00 -C_R2 O_R Al3 X 1/2 -6 0.00 -C_R1 O_R Al3 X 1/2 -6 0.00 -C_R O_R Al3 X 1/2 -6 0.00 -N_3 O_R Al3 X 1.0 -3 180.00 -N_R O_R Al3 X 1/2 -6 0.00 -N_2 O_R Al3 X 1/2 -6 0.00 -O_3 O_R Al3 X 1.0 -3 180.00 -O_R O_R Al3 X 1/2 -6 0.00 -O_2 O_R Al3 X 1/2 -6 0.00 -Al3 O_R Al3 X 1.0 -3 180.00 -Si3 O_R Al3 X 1.0 -3 180.00 -P_3 O_R Al3 X 1.0 -3 180.00 -S_3 O_R Al3 X 1.0 -3 180.00 -Ga3 O_R Al3 X 1.0 -3 180.00 -Ge3 O_R Al3 X 1.0 -3 180.00 -As3 O_R Al3 X 1.0 -3 180.00 -Se3 O_R Al3 X 1.0 -3 180.00 -In3 O_R Al3 X 1.0 -3 180.00 -Sn3 O_R Al3 X 1.0 -3 180.00 -Sb3 O_R Al3 X 1.0 -3 180.00 -Te3 O_R Al3 X 1.0 -3 180.00 -F_ O_R Al3 X 1.0 -3 180.00 -Cl O_R Al3 X 1.0 -3 180.00 -Br O_R Al3 X 1.0 -3 180.00 -I_ O_R Al3 X 1.0 -3 180.00 -H_ O_R Al3 X 1.0 -3 180.00 -H___A O_R Al3 X 1.0 -3 180.00 -H___b O_R Al3 X 1.0 -3 180.00 -C_11 O_R Al3 X 1.0 -3 180.00 -C_1 O_R Al3 X 1.0 -3 180.00 -N_1 O_R Al3 X 1.0 -3 180.00 -O_1 O_R Al3 X 1.0 -3 180.00 -B_3 O_2 Al3 X 1.0 -3 180.00 -B_2 O_2 Al3 X 1/2 -6 0.00 -C_34 O_2 Al3 X 1.0 -3 180.00 -C_33 O_2 Al3 X 1.0 -3 180.00 -C_32 O_2 Al3 X 1.0 -3 180.00 -C_31 O_2 Al3 X 1.0 -3 180.00 -C_3 O_2 Al3 X 1.0 -3 180.00 -C_22 O_2 Al3 X 1/2 -6 0.00 -C_21 O_2 Al3 X 1/2 -6 0.00 -C_2 O_2 Al3 X 1/2 -6 0.00 -C_R2 O_2 Al3 X 1/2 -6 0.00 -C_R1 O_2 Al3 X 1/2 -6 0.00 -C_R O_2 Al3 X 1/2 -6 0.00 -N_3 O_2 Al3 X 1.0 -3 180.00 -N_R O_2 Al3 X 1/2 -6 0.00 -N_2 O_2 Al3 X 1/2 -6 0.00 -O_3 O_2 Al3 X 1.0 -3 180.00 -O_R O_2 Al3 X 1/2 -6 0.00 -O_2 O_2 Al3 X 1/2 -6 0.00 -Al3 O_2 Al3 X 1.0 -3 180.00 -Si3 O_2 Al3 X 1.0 -3 180.00 -P_3 O_2 Al3 X 1.0 -3 180.00 -S_3 O_2 Al3 X 1.0 -3 180.00 -Ga3 O_2 Al3 X 1.0 -3 180.00 -Ge3 O_2 Al3 X 1.0 -3 180.00 -As3 O_2 Al3 X 1.0 -3 180.00 -Se3 O_2 Al3 X 1.0 -3 180.00 -In3 O_2 Al3 X 1.0 -3 180.00 -Sn3 O_2 Al3 X 1.0 -3 180.00 -Sb3 O_2 Al3 X 1.0 -3 180.00 -Te3 O_2 Al3 X 1.0 -3 180.00 -F_ O_2 Al3 X 1.0 -3 180.00 -Cl O_2 Al3 X 1.0 -3 180.00 -Br O_2 Al3 X 1.0 -3 180.00 -I_ O_2 Al3 X 1.0 -3 180.00 -H_ O_2 Al3 X 1.0 -3 180.00 -H___A O_2 Al3 X 1.0 -3 180.00 -H___b O_2 Al3 X 1.0 -3 180.00 -C_11 O_2 Al3 X 1.0 -3 180.00 -C_1 O_2 Al3 X 1.0 -3 180.00 -N_1 O_2 Al3 X 1.0 -3 180.00 -O_1 O_2 Al3 X 1.0 -3 180.00 -X Al3 Al3 X 1.0 -3 180.00 -X Si3 B_3 X 1.0 -3 180.00 -B_3 B_2 Si3 X 1.0 -3 180.00 -B_2 B_2 Si3 X 1/2 -6 0.00 -C_34 B_2 Si3 X 1.0 -3 180.00 -C_33 B_2 Si3 X 1.0 -3 180.00 -C_32 B_2 Si3 X 1.0 -3 180.00 -C_31 B_2 Si3 X 1.0 -3 180.00 -C_3 B_2 Si3 X 1.0 -3 180.00 -C_22 B_2 Si3 X 1/2 -6 0.00 -C_21 B_2 Si3 X 1/2 -6 0.00 -C_2 B_2 Si3 X 1/2 -6 0.00 -C_R2 B_2 Si3 X 1/2 -6 0.00 -C_R1 B_2 Si3 X 1/2 -6 0.00 -C_R B_2 Si3 X 1/2 -6 0.00 -N_3 B_2 Si3 X 1.0 -3 180.00 -N_R B_2 Si3 X 1/2 -6 0.00 -N_2 B_2 Si3 X 1/2 -6 0.00 -O_3 B_2 Si3 X 1.0 -3 180.00 -O_R B_2 Si3 X 1/2 -6 0.00 -O_2 B_2 Si3 X 1/2 -6 0.00 -Al3 B_2 Si3 X 1.0 -3 180.00 -Si3 B_2 Si3 X 1.0 -3 180.00 -P_3 B_2 Si3 X 1.0 -3 180.00 -S_3 B_2 Si3 X 1.0 -3 180.00 -Ga3 B_2 Si3 X 1.0 -3 180.00 -Ge3 B_2 Si3 X 1.0 -3 180.00 -As3 B_2 Si3 X 1.0 -3 180.00 -Se3 B_2 Si3 X 1.0 -3 180.00 -In3 B_2 Si3 X 1.0 -3 180.00 -Sn3 B_2 Si3 X 1.0 -3 180.00 -Sb3 B_2 Si3 X 1.0 -3 180.00 -Te3 B_2 Si3 X 1.0 -3 180.00 -F_ B_2 Si3 X 1.0 -3 180.00 -Cl B_2 Si3 X 1.0 -3 180.00 -Br B_2 Si3 X 1.0 -3 180.00 -I_ B_2 Si3 X 1.0 -3 180.00 -H_ B_2 Si3 X 1.0 -3 180.00 -H___A B_2 Si3 X 1.0 -3 180.00 -H___b B_2 Si3 X 1.0 -3 180.00 -C_11 B_2 Si3 X 1.0 -3 180.00 -C_1 B_2 Si3 X 1.0 -3 180.00 -N_1 B_2 Si3 X 1.0 -3 180.00 -O_1 B_2 Si3 X 1.0 -3 180.00 -X Si3 C_31 X 1.0 -3 180.00 -X Si3 C_3 X 1.0 -3 180.00 -B_3 C_21 Si3 X 1.0 -3 180.00 -B_2 C_21 Si3 X 1/2 -6 0.00 -C_34 C_21 Si3 X 1.0 -3 180.00 -C_33 C_21 Si3 X 1.0 -3 180.00 -C_32 C_21 Si3 X 1.0 -3 180.00 -C_31 C_21 Si3 X 1.0 -3 180.00 -C_3 C_21 Si3 X 1.0 -3 180.00 -C_22 C_21 Si3 X 1/2 -6 0.00 -C_21 C_21 Si3 X 1/2 -6 0.00 -C_2 C_21 Si3 X 1/2 -6 0.00 -C_R2 C_21 Si3 X 1/2 -6 0.00 -C_R1 C_21 Si3 X 1/2 -6 0.00 -C_R C_21 Si3 X 1/2 -6 0.00 -N_3 C_21 Si3 X 1.0 -3 180.00 -N_R C_21 Si3 X 1/2 -6 0.00 -N_2 C_21 Si3 X 1/2 -6 0.00 -O_3 C_21 Si3 X 1.0 -3 180.00 -O_R C_21 Si3 X 1/2 -6 0.00 -O_2 C_21 Si3 X 1/2 -6 0.00 -Al3 C_21 Si3 X 1.0 -3 180.00 -Si3 C_21 Si3 X 1.0 -3 180.00 -P_3 C_21 Si3 X 1.0 -3 180.00 -S_3 C_21 Si3 X 1.0 -3 180.00 -Ga3 C_21 Si3 X 1.0 -3 180.00 -Ge3 C_21 Si3 X 1.0 -3 180.00 -As3 C_21 Si3 X 1.0 -3 180.00 -Se3 C_21 Si3 X 1.0 -3 180.00 -In3 C_21 Si3 X 1.0 -3 180.00 -Sn3 C_21 Si3 X 1.0 -3 180.00 -Sb3 C_21 Si3 X 1.0 -3 180.00 -Te3 C_21 Si3 X 1.0 -3 180.00 -F_ C_21 Si3 X 1.0 -3 180.00 -Cl C_21 Si3 X 1.0 -3 180.00 -Br C_21 Si3 X 1.0 -3 180.00 -I_ C_21 Si3 X 1.0 -3 180.00 -H_ C_21 Si3 X 1.0 -3 180.00 -H___A C_21 Si3 X 1.0 -3 180.00 -H___b C_21 Si3 X 1.0 -3 180.00 -C_11 C_21 Si3 X 1.0 -3 180.00 -C_1 C_21 Si3 X 1.0 -3 180.00 -N_1 C_21 Si3 X 1.0 -3 180.00 -O_1 C_21 Si3 X 1.0 -3 180.00 -B_3 C_2 Si3 X 1.0 -3 180.00 -B_2 C_2 Si3 X 1/2 -6 0.00 -C_34 C_2 Si3 X 1.0 -3 180.00 -C_33 C_2 Si3 X 1.0 -3 180.00 -C_32 C_2 Si3 X 1.0 -3 180.00 -C_31 C_2 Si3 X 1.0 -3 180.00 -C_3 C_2 Si3 X 1.0 -3 180.00 -C_22 C_2 Si3 X 1/2 -6 0.00 -C_21 C_2 Si3 X 1/2 -6 0.00 -C_2 C_2 Si3 X 1/2 -6 0.00 -C_R2 C_2 Si3 X 1/2 -6 0.00 -C_R1 C_2 Si3 X 1/2 -6 0.00 -C_R C_2 Si3 X 1/2 -6 0.00 -N_3 C_2 Si3 X 1.0 -3 180.00 -N_R C_2 Si3 X 1/2 -6 0.00 -N_2 C_2 Si3 X 1/2 -6 0.00 -O_3 C_2 Si3 X 1.0 -3 180.00 -O_R C_2 Si3 X 1/2 -6 0.00 -O_2 C_2 Si3 X 1/2 -6 0.00 -Al3 C_2 Si3 X 1.0 -3 180.00 -Si3 C_2 Si3 X 1.0 -3 180.00 -P_3 C_2 Si3 X 1.0 -3 180.00 -S_3 C_2 Si3 X 1.0 -3 180.00 -Ga3 C_2 Si3 X 1.0 -3 180.00 -Ge3 C_2 Si3 X 1.0 -3 180.00 -As3 C_2 Si3 X 1.0 -3 180.00 -Se3 C_2 Si3 X 1.0 -3 180.00 -In3 C_2 Si3 X 1.0 -3 180.00 -Sn3 C_2 Si3 X 1.0 -3 180.00 -Sb3 C_2 Si3 X 1.0 -3 180.00 -Te3 C_2 Si3 X 1.0 -3 180.00 -F_ C_2 Si3 X 1.0 -3 180.00 -Cl C_2 Si3 X 1.0 -3 180.00 -Br C_2 Si3 X 1.0 -3 180.00 -I_ C_2 Si3 X 1.0 -3 180.00 -H_ C_2 Si3 X 1.0 -3 180.00 -H___A C_2 Si3 X 1.0 -3 180.00 -H___b C_2 Si3 X 1.0 -3 180.00 -C_11 C_2 Si3 X 1.0 -3 180.00 -C_1 C_2 Si3 X 1.0 -3 180.00 -N_1 C_2 Si3 X 1.0 -3 180.00 -O_1 C_2 Si3 X 1.0 -3 180.00 -B_3 C_R1 Si3 X 1.0 -3 180.00 -B_2 C_R1 Si3 X 1/2 -6 0.00 -C_34 C_R1 Si3 X 1.0 -3 180.00 -C_33 C_R1 Si3 X 1.0 -3 180.00 -C_32 C_R1 Si3 X 1.0 -3 180.00 -C_31 C_R1 Si3 X 1.0 -3 180.00 -C_3 C_R1 Si3 X 1.0 -3 180.00 -C_22 C_R1 Si3 X 1/2 -6 0.00 -C_21 C_R1 Si3 X 1/2 -6 0.00 -C_2 C_R1 Si3 X 1/2 -6 0.00 -C_R2 C_R1 Si3 X 1/2 -6 0.00 -C_R1 C_R1 Si3 X 1/2 -6 0.00 -C_R C_R1 Si3 X 1/2 -6 0.00 -N_3 C_R1 Si3 X 1.0 -3 180.00 -N_R C_R1 Si3 X 1/2 -6 0.00 -N_2 C_R1 Si3 X 1/2 -6 0.00 -O_3 C_R1 Si3 X 1.0 -3 180.00 -O_R C_R1 Si3 X 1/2 -6 0.00 -O_2 C_R1 Si3 X 1/2 -6 0.00 -Al3 C_R1 Si3 X 1.0 -3 180.00 -Si3 C_R1 Si3 X 1.0 -3 180.00 -P_3 C_R1 Si3 X 1.0 -3 180.00 -S_3 C_R1 Si3 X 1.0 -3 180.00 -Ga3 C_R1 Si3 X 1.0 -3 180.00 -Ge3 C_R1 Si3 X 1.0 -3 180.00 -As3 C_R1 Si3 X 1.0 -3 180.00 -Se3 C_R1 Si3 X 1.0 -3 180.00 -In3 C_R1 Si3 X 1.0 -3 180.00 -Sn3 C_R1 Si3 X 1.0 -3 180.00 -Sb3 C_R1 Si3 X 1.0 -3 180.00 -Te3 C_R1 Si3 X 1.0 -3 180.00 -F_ C_R1 Si3 X 1.0 -3 180.00 -Cl C_R1 Si3 X 1.0 -3 180.00 -Br C_R1 Si3 X 1.0 -3 180.00 -I_ C_R1 Si3 X 1.0 -3 180.00 -H_ C_R1 Si3 X 1.0 -3 180.00 -H___A C_R1 Si3 X 1.0 -3 180.00 -H___b C_R1 Si3 X 1.0 -3 180.00 -C_11 C_R1 Si3 X 1.0 -3 180.00 -C_1 C_R1 Si3 X 1.0 -3 180.00 -N_1 C_R1 Si3 X 1.0 -3 180.00 -O_1 C_R1 Si3 X 1.0 -3 180.00 -B_3 C_R Si3 X 1.0 -3 180.00 -B_2 C_R Si3 X 1/2 -6 0.00 -C_34 C_R Si3 X 1.0 -3 180.00 -C_33 C_R Si3 X 1.0 -3 180.00 -C_32 C_R Si3 X 1.0 -3 180.00 -C_31 C_R Si3 X 1.0 -3 180.00 -C_3 C_R Si3 X 1.0 -3 180.00 -C_22 C_R Si3 X 1/2 -6 0.00 -C_21 C_R Si3 X 1/2 -6 0.00 -C_2 C_R Si3 X 1/2 -6 0.00 -C_R2 C_R Si3 X 1/2 -6 0.00 -C_R1 C_R Si3 X 1/2 -6 0.00 -C_R C_R Si3 X 1/2 -6 0.00 -N_3 C_R Si3 X 1.0 -3 180.00 -N_R C_R Si3 X 1/2 -6 0.00 -N_2 C_R Si3 X 1/2 -6 0.00 -O_3 C_R Si3 X 1.0 -3 180.00 -O_R C_R Si3 X 1/2 -6 0.00 -O_2 C_R Si3 X 1/2 -6 0.00 -Al3 C_R Si3 X 1.0 -3 180.00 -Si3 C_R Si3 X 1.0 -3 180.00 -P_3 C_R Si3 X 1.0 -3 180.00 -S_3 C_R Si3 X 1.0 -3 180.00 -Ga3 C_R Si3 X 1.0 -3 180.00 -Ge3 C_R Si3 X 1.0 -3 180.00 -As3 C_R Si3 X 1.0 -3 180.00 -Se3 C_R Si3 X 1.0 -3 180.00 -In3 C_R Si3 X 1.0 -3 180.00 -Sn3 C_R Si3 X 1.0 -3 180.00 -Sb3 C_R Si3 X 1.0 -3 180.00 -Te3 C_R Si3 X 1.0 -3 180.00 -F_ C_R Si3 X 1.0 -3 180.00 -Cl C_R Si3 X 1.0 -3 180.00 -Br C_R Si3 X 1.0 -3 180.00 -I_ C_R Si3 X 1.0 -3 180.00 -H_ C_R Si3 X 1.0 -3 180.00 -H___A C_R Si3 X 1.0 -3 180.00 -H___b C_R Si3 X 1.0 -3 180.00 -C_11 C_R Si3 X 1.0 -3 180.00 -C_1 C_R Si3 X 1.0 -3 180.00 -N_1 C_R Si3 X 1.0 -3 180.00 -O_1 C_R Si3 X 1.0 -3 180.00 -X Si3 N_3 X 1.0 -3 180.00 -B_3 N_R Si3 X 1.0 -3 180.00 -B_2 N_R Si3 X 1/2 -6 0.00 -C_34 N_R Si3 X 1.0 -3 180.00 -C_33 N_R Si3 X 1.0 -3 180.00 -C_32 N_R Si3 X 1.0 -3 180.00 -C_31 N_R Si3 X 1.0 -3 180.00 -C_3 N_R Si3 X 1.0 -3 180.00 -C_22 N_R Si3 X 1/2 -6 0.00 -C_21 N_R Si3 X 1/2 -6 0.00 -C_2 N_R Si3 X 1/2 -6 0.00 -C_R2 N_R Si3 X 1/2 -6 0.00 -C_R1 N_R Si3 X 1/2 -6 0.00 -C_R N_R Si3 X 1/2 -6 0.00 -N_3 N_R Si3 X 1.0 -3 180.00 -N_R N_R Si3 X 1/2 -6 0.00 -N_2 N_R Si3 X 1/2 -6 0.00 -O_3 N_R Si3 X 1.0 -3 180.00 -O_R N_R Si3 X 1/2 -6 0.00 -O_2 N_R Si3 X 1/2 -6 0.00 -Al3 N_R Si3 X 1.0 -3 180.00 -Si3 N_R Si3 X 1.0 -3 180.00 -P_3 N_R Si3 X 1.0 -3 180.00 -S_3 N_R Si3 X 1.0 -3 180.00 -Ga3 N_R Si3 X 1.0 -3 180.00 -Ge3 N_R Si3 X 1.0 -3 180.00 -As3 N_R Si3 X 1.0 -3 180.00 -Se3 N_R Si3 X 1.0 -3 180.00 -In3 N_R Si3 X 1.0 -3 180.00 -Sn3 N_R Si3 X 1.0 -3 180.00 -Sb3 N_R Si3 X 1.0 -3 180.00 -Te3 N_R Si3 X 1.0 -3 180.00 -F_ N_R Si3 X 1.0 -3 180.00 -Cl N_R Si3 X 1.0 -3 180.00 -Br N_R Si3 X 1.0 -3 180.00 -I_ N_R Si3 X 1.0 -3 180.00 -H_ N_R Si3 X 1.0 -3 180.00 -H___A N_R Si3 X 1.0 -3 180.00 -H___b N_R Si3 X 1.0 -3 180.00 -C_11 N_R Si3 X 1.0 -3 180.00 -C_1 N_R Si3 X 1.0 -3 180.00 -N_1 N_R Si3 X 1.0 -3 180.00 -O_1 N_R Si3 X 1.0 -3 180.00 -B_3 N_2 Si3 X 1.0 -3 180.00 -B_2 N_2 Si3 X 1/2 -6 0.00 -C_34 N_2 Si3 X 1.0 -3 180.00 -C_33 N_2 Si3 X 1.0 -3 180.00 -C_32 N_2 Si3 X 1.0 -3 180.00 -C_31 N_2 Si3 X 1.0 -3 180.00 -C_3 N_2 Si3 X 1.0 -3 180.00 -C_22 N_2 Si3 X 1/2 -6 0.00 -C_21 N_2 Si3 X 1/2 -6 0.00 -C_2 N_2 Si3 X 1/2 -6 0.00 -C_R2 N_2 Si3 X 1/2 -6 0.00 -C_R1 N_2 Si3 X 1/2 -6 0.00 -C_R N_2 Si3 X 1/2 -6 0.00 -N_3 N_2 Si3 X 1.0 -3 180.00 -N_R N_2 Si3 X 1/2 -6 0.00 -N_2 N_2 Si3 X 1/2 -6 0.00 -O_3 N_2 Si3 X 1.0 -3 180.00 -O_R N_2 Si3 X 1/2 -6 0.00 -O_2 N_2 Si3 X 1/2 -6 0.00 -Al3 N_2 Si3 X 1.0 -3 180.00 -Si3 N_2 Si3 X 1.0 -3 180.00 -P_3 N_2 Si3 X 1.0 -3 180.00 -S_3 N_2 Si3 X 1.0 -3 180.00 -Ga3 N_2 Si3 X 1.0 -3 180.00 -Ge3 N_2 Si3 X 1.0 -3 180.00 -As3 N_2 Si3 X 1.0 -3 180.00 -Se3 N_2 Si3 X 1.0 -3 180.00 -In3 N_2 Si3 X 1.0 -3 180.00 -Sn3 N_2 Si3 X 1.0 -3 180.00 -Sb3 N_2 Si3 X 1.0 -3 180.00 -Te3 N_2 Si3 X 1.0 -3 180.00 -F_ N_2 Si3 X 1.0 -3 180.00 -Cl N_2 Si3 X 1.0 -3 180.00 -Br N_2 Si3 X 1.0 -3 180.00 -I_ N_2 Si3 X 1.0 -3 180.00 -H_ N_2 Si3 X 1.0 -3 180.00 -H___A N_2 Si3 X 1.0 -3 180.00 -H___b N_2 Si3 X 1.0 -3 180.00 -C_11 N_2 Si3 X 1.0 -3 180.00 -C_1 N_2 Si3 X 1.0 -3 180.00 -N_1 N_2 Si3 X 1.0 -3 180.00 -O_1 N_2 Si3 X 1.0 -3 180.00 -X Si3 O_3 X 1.0 -3 180.00 -B_3 O_R Si3 X 1.0 -3 180.00 -B_2 O_R Si3 X 1/2 -6 0.00 -C_34 O_R Si3 X 1.0 -3 180.00 -C_33 O_R Si3 X 1.0 -3 180.00 -C_32 O_R Si3 X 1.0 -3 180.00 -C_31 O_R Si3 X 1.0 -3 180.00 -C_3 O_R Si3 X 1.0 -3 180.00 -C_22 O_R Si3 X 1/2 -6 0.00 -C_21 O_R Si3 X 1/2 -6 0.00 -C_2 O_R Si3 X 1/2 -6 0.00 -C_R2 O_R Si3 X 1/2 -6 0.00 -C_R1 O_R Si3 X 1/2 -6 0.00 -C_R O_R Si3 X 1/2 -6 0.00 -N_3 O_R Si3 X 1.0 -3 180.00 -N_R O_R Si3 X 1/2 -6 0.00 -N_2 O_R Si3 X 1/2 -6 0.00 -O_3 O_R Si3 X 1.0 -3 180.00 -O_R O_R Si3 X 1/2 -6 0.00 -O_2 O_R Si3 X 1/2 -6 0.00 -Al3 O_R Si3 X 1.0 -3 180.00 -Si3 O_R Si3 X 1.0 -3 180.00 -P_3 O_R Si3 X 1.0 -3 180.00 -S_3 O_R Si3 X 1.0 -3 180.00 -Ga3 O_R Si3 X 1.0 -3 180.00 -Ge3 O_R Si3 X 1.0 -3 180.00 -As3 O_R Si3 X 1.0 -3 180.00 -Se3 O_R Si3 X 1.0 -3 180.00 -In3 O_R Si3 X 1.0 -3 180.00 -Sn3 O_R Si3 X 1.0 -3 180.00 -Sb3 O_R Si3 X 1.0 -3 180.00 -Te3 O_R Si3 X 1.0 -3 180.00 -F_ O_R Si3 X 1.0 -3 180.00 -Cl O_R Si3 X 1.0 -3 180.00 -Br O_R Si3 X 1.0 -3 180.00 -I_ O_R Si3 X 1.0 -3 180.00 -H_ O_R Si3 X 1.0 -3 180.00 -H___A O_R Si3 X 1.0 -3 180.00 -H___b O_R Si3 X 1.0 -3 180.00 -C_11 O_R Si3 X 1.0 -3 180.00 -C_1 O_R Si3 X 1.0 -3 180.00 -N_1 O_R Si3 X 1.0 -3 180.00 -O_1 O_R Si3 X 1.0 -3 180.00 -B_3 O_2 Si3 X 1.0 -3 180.00 -B_2 O_2 Si3 X 1/2 -6 0.00 -C_34 O_2 Si3 X 1.0 -3 180.00 -C_33 O_2 Si3 X 1.0 -3 180.00 -C_32 O_2 Si3 X 1.0 -3 180.00 -C_31 O_2 Si3 X 1.0 -3 180.00 -C_3 O_2 Si3 X 1.0 -3 180.00 -C_22 O_2 Si3 X 1/2 -6 0.00 -C_21 O_2 Si3 X 1/2 -6 0.00 -C_2 O_2 Si3 X 1/2 -6 0.00 -C_R2 O_2 Si3 X 1/2 -6 0.00 -C_R1 O_2 Si3 X 1/2 -6 0.00 -C_R O_2 Si3 X 1/2 -6 0.00 -N_3 O_2 Si3 X 1.0 -3 180.00 -N_R O_2 Si3 X 1/2 -6 0.00 -N_2 O_2 Si3 X 1/2 -6 0.00 -O_3 O_2 Si3 X 1.0 -3 180.00 -O_R O_2 Si3 X 1/2 -6 0.00 -O_2 O_2 Si3 X 1/2 -6 0.00 -Al3 O_2 Si3 X 1.0 -3 180.00 -Si3 O_2 Si3 X 1.0 -3 180.00 -P_3 O_2 Si3 X 1.0 -3 180.00 -S_3 O_2 Si3 X 1.0 -3 180.00 -Ga3 O_2 Si3 X 1.0 -3 180.00 -Ge3 O_2 Si3 X 1.0 -3 180.00 -As3 O_2 Si3 X 1.0 -3 180.00 -Se3 O_2 Si3 X 1.0 -3 180.00 -In3 O_2 Si3 X 1.0 -3 180.00 -Sn3 O_2 Si3 X 1.0 -3 180.00 -Sb3 O_2 Si3 X 1.0 -3 180.00 -Te3 O_2 Si3 X 1.0 -3 180.00 -F_ O_2 Si3 X 1.0 -3 180.00 -Cl O_2 Si3 X 1.0 -3 180.00 -Br O_2 Si3 X 1.0 -3 180.00 -I_ O_2 Si3 X 1.0 -3 180.00 -H_ O_2 Si3 X 1.0 -3 180.00 -H___A O_2 Si3 X 1.0 -3 180.00 -H___b O_2 Si3 X 1.0 -3 180.00 -C_11 O_2 Si3 X 1.0 -3 180.00 -C_1 O_2 Si3 X 1.0 -3 180.00 -N_1 O_2 Si3 X 1.0 -3 180.00 -O_1 O_2 Si3 X 1.0 -3 180.00 -X Si3 Al3 X 1.0 -3 180.00 -X Si3 Si3 X 1.0 -3 180.00 -X P_3 B_3 X 1.0 -3 180.00 -B_3 B_2 P_3 X 1.0 -3 180.00 -B_2 B_2 P_3 X 1/2 -6 0.00 -C_34 B_2 P_3 X 1.0 -3 180.00 -C_33 B_2 P_3 X 1.0 -3 180.00 -C_32 B_2 P_3 X 1.0 -3 180.00 -C_31 B_2 P_3 X 1.0 -3 180.00 -C_3 B_2 P_3 X 1.0 -3 180.00 -C_22 B_2 P_3 X 1/2 -6 0.00 -C_21 B_2 P_3 X 1/2 -6 0.00 -C_2 B_2 P_3 X 1/2 -6 0.00 -C_R2 B_2 P_3 X 1/2 -6 0.00 -C_R1 B_2 P_3 X 1/2 -6 0.00 -C_R B_2 P_3 X 1/2 -6 0.00 -N_3 B_2 P_3 X 1.0 -3 180.00 -N_R B_2 P_3 X 1/2 -6 0.00 -N_2 B_2 P_3 X 1/2 -6 0.00 -O_3 B_2 P_3 X 1.0 -3 180.00 -O_R B_2 P_3 X 1/2 -6 0.00 -O_2 B_2 P_3 X 1/2 -6 0.00 -Al3 B_2 P_3 X 1.0 -3 180.00 -Si3 B_2 P_3 X 1.0 -3 180.00 -P_3 B_2 P_3 X 1.0 -3 180.00 -S_3 B_2 P_3 X 1.0 -3 180.00 -Ga3 B_2 P_3 X 1.0 -3 180.00 -Ge3 B_2 P_3 X 1.0 -3 180.00 -As3 B_2 P_3 X 1.0 -3 180.00 -Se3 B_2 P_3 X 1.0 -3 180.00 -In3 B_2 P_3 X 1.0 -3 180.00 -Sn3 B_2 P_3 X 1.0 -3 180.00 -Sb3 B_2 P_3 X 1.0 -3 180.00 -Te3 B_2 P_3 X 1.0 -3 180.00 -F_ B_2 P_3 X 1.0 -3 180.00 -Cl B_2 P_3 X 1.0 -3 180.00 -Br B_2 P_3 X 1.0 -3 180.00 -I_ B_2 P_3 X 1.0 -3 180.00 -H_ B_2 P_3 X 1.0 -3 180.00 -H___A B_2 P_3 X 1.0 -3 180.00 -H___b B_2 P_3 X 1.0 -3 180.00 -C_11 B_2 P_3 X 1.0 -3 180.00 -C_1 B_2 P_3 X 1.0 -3 180.00 -N_1 B_2 P_3 X 1.0 -3 180.00 -O_1 B_2 P_3 X 1.0 -3 180.00 -X P_3 C_31 X 1.0 -3 180.00 -X P_3 C_3 X 1.0 -3 180.00 -B_3 C_21 P_3 X 1.0 -3 180.00 -B_2 C_21 P_3 X 1/2 -6 0.00 -C_34 C_21 P_3 X 1.0 -3 180.00 -C_33 C_21 P_3 X 1.0 -3 180.00 -C_32 C_21 P_3 X 1.0 -3 180.00 -C_31 C_21 P_3 X 1.0 -3 180.00 -C_3 C_21 P_3 X 1.0 -3 180.00 -C_22 C_21 P_3 X 1/2 -6 0.00 -C_21 C_21 P_3 X 1/2 -6 0.00 -C_2 C_21 P_3 X 1/2 -6 0.00 -C_R2 C_21 P_3 X 1/2 -6 0.00 -C_R1 C_21 P_3 X 1/2 -6 0.00 -C_R C_21 P_3 X 1/2 -6 0.00 -N_3 C_21 P_3 X 1.0 -3 180.00 -N_R C_21 P_3 X 1/2 -6 0.00 -N_2 C_21 P_3 X 1/2 -6 0.00 -O_3 C_21 P_3 X 1.0 -3 180.00 -O_R C_21 P_3 X 1/2 -6 0.00 -O_2 C_21 P_3 X 1/2 -6 0.00 -Al3 C_21 P_3 X 1.0 -3 180.00 -Si3 C_21 P_3 X 1.0 -3 180.00 -P_3 C_21 P_3 X 1.0 -3 180.00 -S_3 C_21 P_3 X 1.0 -3 180.00 -Ga3 C_21 P_3 X 1.0 -3 180.00 -Ge3 C_21 P_3 X 1.0 -3 180.00 -As3 C_21 P_3 X 1.0 -3 180.00 -Se3 C_21 P_3 X 1.0 -3 180.00 -In3 C_21 P_3 X 1.0 -3 180.00 -Sn3 C_21 P_3 X 1.0 -3 180.00 -Sb3 C_21 P_3 X 1.0 -3 180.00 -Te3 C_21 P_3 X 1.0 -3 180.00 -F_ C_21 P_3 X 1.0 -3 180.00 -Cl C_21 P_3 X 1.0 -3 180.00 -Br C_21 P_3 X 1.0 -3 180.00 -I_ C_21 P_3 X 1.0 -3 180.00 -H_ C_21 P_3 X 1.0 -3 180.00 -H___A C_21 P_3 X 1.0 -3 180.00 -H___b C_21 P_3 X 1.0 -3 180.00 -C_11 C_21 P_3 X 1.0 -3 180.00 -C_1 C_21 P_3 X 1.0 -3 180.00 -N_1 C_21 P_3 X 1.0 -3 180.00 -O_1 C_21 P_3 X 1.0 -3 180.00 -B_3 C_2 P_3 X 1.0 -3 180.00 -B_2 C_2 P_3 X 1/2 -6 0.00 -C_34 C_2 P_3 X 1.0 -3 180.00 -C_33 C_2 P_3 X 1.0 -3 180.00 -C_32 C_2 P_3 X 1.0 -3 180.00 -C_31 C_2 P_3 X 1.0 -3 180.00 -C_3 C_2 P_3 X 1.0 -3 180.00 -C_22 C_2 P_3 X 1/2 -6 0.00 -C_21 C_2 P_3 X 1/2 -6 0.00 -C_2 C_2 P_3 X 1/2 -6 0.00 -C_R2 C_2 P_3 X 1/2 -6 0.00 -C_R1 C_2 P_3 X 1/2 -6 0.00 -C_R C_2 P_3 X 1/2 -6 0.00 -N_3 C_2 P_3 X 1.0 -3 180.00 -N_R C_2 P_3 X 1/2 -6 0.00 -N_2 C_2 P_3 X 1/2 -6 0.00 -O_3 C_2 P_3 X 1.0 -3 180.00 -O_R C_2 P_3 X 1/2 -6 0.00 -O_2 C_2 P_3 X 1/2 -6 0.00 -Al3 C_2 P_3 X 1.0 -3 180.00 -Si3 C_2 P_3 X 1.0 -3 180.00 -P_3 C_2 P_3 X 1.0 -3 180.00 -S_3 C_2 P_3 X 1.0 -3 180.00 -Ga3 C_2 P_3 X 1.0 -3 180.00 -Ge3 C_2 P_3 X 1.0 -3 180.00 -As3 C_2 P_3 X 1.0 -3 180.00 -Se3 C_2 P_3 X 1.0 -3 180.00 -In3 C_2 P_3 X 1.0 -3 180.00 -Sn3 C_2 P_3 X 1.0 -3 180.00 -Sb3 C_2 P_3 X 1.0 -3 180.00 -Te3 C_2 P_3 X 1.0 -3 180.00 -F_ C_2 P_3 X 1.0 -3 180.00 -Cl C_2 P_3 X 1.0 -3 180.00 -Br C_2 P_3 X 1.0 -3 180.00 -I_ C_2 P_3 X 1.0 -3 180.00 -H_ C_2 P_3 X 1.0 -3 180.00 -H___A C_2 P_3 X 1.0 -3 180.00 -H___b C_2 P_3 X 1.0 -3 180.00 -C_11 C_2 P_3 X 1.0 -3 180.00 -C_1 C_2 P_3 X 1.0 -3 180.00 -N_1 C_2 P_3 X 1.0 -3 180.00 -O_1 C_2 P_3 X 1.0 -3 180.00 -B_3 C_R1 P_3 X 1.0 -3 180.00 -B_2 C_R1 P_3 X 1/2 -6 0.00 -C_34 C_R1 P_3 X 1.0 -3 180.00 -C_33 C_R1 P_3 X 1.0 -3 180.00 -C_32 C_R1 P_3 X 1.0 -3 180.00 -C_31 C_R1 P_3 X 1.0 -3 180.00 -C_3 C_R1 P_3 X 1.0 -3 180.00 -C_22 C_R1 P_3 X 1/2 -6 0.00 -C_21 C_R1 P_3 X 1/2 -6 0.00 -C_2 C_R1 P_3 X 1/2 -6 0.00 -C_R2 C_R1 P_3 X 1/2 -6 0.00 -C_R1 C_R1 P_3 X 1/2 -6 0.00 -C_R C_R1 P_3 X 1/2 -6 0.00 -N_3 C_R1 P_3 X 1.0 -3 180.00 -N_R C_R1 P_3 X 1/2 -6 0.00 -N_2 C_R1 P_3 X 1/2 -6 0.00 -O_3 C_R1 P_3 X 1.0 -3 180.00 -O_R C_R1 P_3 X 1/2 -6 0.00 -O_2 C_R1 P_3 X 1/2 -6 0.00 -Al3 C_R1 P_3 X 1.0 -3 180.00 -Si3 C_R1 P_3 X 1.0 -3 180.00 -P_3 C_R1 P_3 X 1.0 -3 180.00 -S_3 C_R1 P_3 X 1.0 -3 180.00 -Ga3 C_R1 P_3 X 1.0 -3 180.00 -Ge3 C_R1 P_3 X 1.0 -3 180.00 -As3 C_R1 P_3 X 1.0 -3 180.00 -Se3 C_R1 P_3 X 1.0 -3 180.00 -In3 C_R1 P_3 X 1.0 -3 180.00 -Sn3 C_R1 P_3 X 1.0 -3 180.00 -Sb3 C_R1 P_3 X 1.0 -3 180.00 -Te3 C_R1 P_3 X 1.0 -3 180.00 -F_ C_R1 P_3 X 1.0 -3 180.00 -Cl C_R1 P_3 X 1.0 -3 180.00 -Br C_R1 P_3 X 1.0 -3 180.00 -I_ C_R1 P_3 X 1.0 -3 180.00 -H_ C_R1 P_3 X 1.0 -3 180.00 -H___A C_R1 P_3 X 1.0 -3 180.00 -H___b C_R1 P_3 X 1.0 -3 180.00 -C_11 C_R1 P_3 X 1.0 -3 180.00 -C_1 C_R1 P_3 X 1.0 -3 180.00 -N_1 C_R1 P_3 X 1.0 -3 180.00 -O_1 C_R1 P_3 X 1.0 -3 180.00 -B_3 C_R P_3 X 1.0 -3 180.00 -B_2 C_R P_3 X 1/2 -6 0.00 -C_34 C_R P_3 X 1.0 -3 180.00 -C_33 C_R P_3 X 1.0 -3 180.00 -C_32 C_R P_3 X 1.0 -3 180.00 -C_31 C_R P_3 X 1.0 -3 180.00 -C_3 C_R P_3 X 1.0 -3 180.00 -C_22 C_R P_3 X 1/2 -6 0.00 -C_21 C_R P_3 X 1/2 -6 0.00 -C_2 C_R P_3 X 1/2 -6 0.00 -C_R2 C_R P_3 X 1/2 -6 0.00 -C_R1 C_R P_3 X 1/2 -6 0.00 -C_R C_R P_3 X 1/2 -6 0.00 -N_3 C_R P_3 X 1.0 -3 180.00 -N_R C_R P_3 X 1/2 -6 0.00 -N_2 C_R P_3 X 1/2 -6 0.00 -O_3 C_R P_3 X 1.0 -3 180.00 -O_R C_R P_3 X 1/2 -6 0.00 -O_2 C_R P_3 X 1/2 -6 0.00 -Al3 C_R P_3 X 1.0 -3 180.00 -Si3 C_R P_3 X 1.0 -3 180.00 -P_3 C_R P_3 X 1.0 -3 180.00 -S_3 C_R P_3 X 1.0 -3 180.00 -Ga3 C_R P_3 X 1.0 -3 180.00 -Ge3 C_R P_3 X 1.0 -3 180.00 -As3 C_R P_3 X 1.0 -3 180.00 -Se3 C_R P_3 X 1.0 -3 180.00 -In3 C_R P_3 X 1.0 -3 180.00 -Sn3 C_R P_3 X 1.0 -3 180.00 -Sb3 C_R P_3 X 1.0 -3 180.00 -Te3 C_R P_3 X 1.0 -3 180.00 -F_ C_R P_3 X 1.0 -3 180.00 -Cl C_R P_3 X 1.0 -3 180.00 -Br C_R P_3 X 1.0 -3 180.00 -I_ C_R P_3 X 1.0 -3 180.00 -H_ C_R P_3 X 1.0 -3 180.00 -H___A C_R P_3 X 1.0 -3 180.00 -H___b C_R P_3 X 1.0 -3 180.00 -C_11 C_R P_3 X 1.0 -3 180.00 -C_1 C_R P_3 X 1.0 -3 180.00 -N_1 C_R P_3 X 1.0 -3 180.00 -O_1 C_R P_3 X 1.0 -3 180.00 -X P_3 N_3 X 1.0 -3 180.00 -B_3 N_R P_3 X 1.0 -3 180.00 -B_2 N_R P_3 X 1/2 -6 0.00 -C_34 N_R P_3 X 1.0 -3 180.00 -C_33 N_R P_3 X 1.0 -3 180.00 -C_32 N_R P_3 X 1.0 -3 180.00 -C_31 N_R P_3 X 1.0 -3 180.00 -C_3 N_R P_3 X 1.0 -3 180.00 -C_22 N_R P_3 X 1/2 -6 0.00 -C_21 N_R P_3 X 1/2 -6 0.00 -C_2 N_R P_3 X 1/2 -6 0.00 -C_R2 N_R P_3 X 1/2 -6 0.00 -C_R1 N_R P_3 X 1/2 -6 0.00 -C_R N_R P_3 X 1/2 -6 0.00 -N_3 N_R P_3 X 1.0 -3 180.00 -N_R N_R P_3 X 1/2 -6 0.00 -N_2 N_R P_3 X 1/2 -6 0.00 -O_3 N_R P_3 X 1.0 -3 180.00 -O_R N_R P_3 X 1/2 -6 0.00 -O_2 N_R P_3 X 1/2 -6 0.00 -Al3 N_R P_3 X 1.0 -3 180.00 -Si3 N_R P_3 X 1.0 -3 180.00 -P_3 N_R P_3 X 1.0 -3 180.00 -S_3 N_R P_3 X 1.0 -3 180.00 -Ga3 N_R P_3 X 1.0 -3 180.00 -Ge3 N_R P_3 X 1.0 -3 180.00 -As3 N_R P_3 X 1.0 -3 180.00 -Se3 N_R P_3 X 1.0 -3 180.00 -In3 N_R P_3 X 1.0 -3 180.00 -Sn3 N_R P_3 X 1.0 -3 180.00 -Sb3 N_R P_3 X 1.0 -3 180.00 -Te3 N_R P_3 X 1.0 -3 180.00 -F_ N_R P_3 X 1.0 -3 180.00 -Cl N_R P_3 X 1.0 -3 180.00 -Br N_R P_3 X 1.0 -3 180.00 -I_ N_R P_3 X 1.0 -3 180.00 -H_ N_R P_3 X 1.0 -3 180.00 -H___A N_R P_3 X 1.0 -3 180.00 -H___b N_R P_3 X 1.0 -3 180.00 -C_11 N_R P_3 X 1.0 -3 180.00 -C_1 N_R P_3 X 1.0 -3 180.00 -N_1 N_R P_3 X 1.0 -3 180.00 -O_1 N_R P_3 X 1.0 -3 180.00 -B_3 N_2 P_3 X 1.0 -3 180.00 -B_2 N_2 P_3 X 1/2 -6 0.00 -C_34 N_2 P_3 X 1.0 -3 180.00 -C_33 N_2 P_3 X 1.0 -3 180.00 -C_32 N_2 P_3 X 1.0 -3 180.00 -C_31 N_2 P_3 X 1.0 -3 180.00 -C_3 N_2 P_3 X 1.0 -3 180.00 -C_22 N_2 P_3 X 1/2 -6 0.00 -C_21 N_2 P_3 X 1/2 -6 0.00 -C_2 N_2 P_3 X 1/2 -6 0.00 -C_R2 N_2 P_3 X 1/2 -6 0.00 -C_R1 N_2 P_3 X 1/2 -6 0.00 -C_R N_2 P_3 X 1/2 -6 0.00 -N_3 N_2 P_3 X 1.0 -3 180.00 -N_R N_2 P_3 X 1/2 -6 0.00 -N_2 N_2 P_3 X 1/2 -6 0.00 -O_3 N_2 P_3 X 1.0 -3 180.00 -O_R N_2 P_3 X 1/2 -6 0.00 -O_2 N_2 P_3 X 1/2 -6 0.00 -Al3 N_2 P_3 X 1.0 -3 180.00 -Si3 N_2 P_3 X 1.0 -3 180.00 -P_3 N_2 P_3 X 1.0 -3 180.00 -S_3 N_2 P_3 X 1.0 -3 180.00 -Ga3 N_2 P_3 X 1.0 -3 180.00 -Ge3 N_2 P_3 X 1.0 -3 180.00 -As3 N_2 P_3 X 1.0 -3 180.00 -Se3 N_2 P_3 X 1.0 -3 180.00 -In3 N_2 P_3 X 1.0 -3 180.00 -Sn3 N_2 P_3 X 1.0 -3 180.00 -Sb3 N_2 P_3 X 1.0 -3 180.00 -Te3 N_2 P_3 X 1.0 -3 180.00 -F_ N_2 P_3 X 1.0 -3 180.00 -Cl N_2 P_3 X 1.0 -3 180.00 -Br N_2 P_3 X 1.0 -3 180.00 -I_ N_2 P_3 X 1.0 -3 180.00 -H_ N_2 P_3 X 1.0 -3 180.00 -H___A N_2 P_3 X 1.0 -3 180.00 -H___b N_2 P_3 X 1.0 -3 180.00 -C_11 N_2 P_3 X 1.0 -3 180.00 -C_1 N_2 P_3 X 1.0 -3 180.00 -N_1 N_2 P_3 X 1.0 -3 180.00 -O_1 N_2 P_3 X 1.0 -3 180.00 -X P_3 O_3 X 1.0 -3 180.00 -B_3 O_R P_3 X 1.0 -3 180.00 -B_2 O_R P_3 X 1/2 -6 0.00 -C_34 O_R P_3 X 1.0 -3 180.00 -C_33 O_R P_3 X 1.0 -3 180.00 -C_32 O_R P_3 X 1.0 -3 180.00 -C_31 O_R P_3 X 1.0 -3 180.00 -C_3 O_R P_3 X 1.0 -3 180.00 -C_22 O_R P_3 X 1/2 -6 0.00 -C_21 O_R P_3 X 1/2 -6 0.00 -C_2 O_R P_3 X 1/2 -6 0.00 -C_R2 O_R P_3 X 1/2 -6 0.00 -C_R1 O_R P_3 X 1/2 -6 0.00 -C_R O_R P_3 X 1/2 -6 0.00 -N_3 O_R P_3 X 1.0 -3 180.00 -N_R O_R P_3 X 1/2 -6 0.00 -N_2 O_R P_3 X 1/2 -6 0.00 -O_3 O_R P_3 X 1.0 -3 180.00 -O_R O_R P_3 X 1/2 -6 0.00 -O_2 O_R P_3 X 1/2 -6 0.00 -Al3 O_R P_3 X 1.0 -3 180.00 -Si3 O_R P_3 X 1.0 -3 180.00 -P_3 O_R P_3 X 1.0 -3 180.00 -S_3 O_R P_3 X 1.0 -3 180.00 -Ga3 O_R P_3 X 1.0 -3 180.00 -Ge3 O_R P_3 X 1.0 -3 180.00 -As3 O_R P_3 X 1.0 -3 180.00 -Se3 O_R P_3 X 1.0 -3 180.00 -In3 O_R P_3 X 1.0 -3 180.00 -Sn3 O_R P_3 X 1.0 -3 180.00 -Sb3 O_R P_3 X 1.0 -3 180.00 -Te3 O_R P_3 X 1.0 -3 180.00 -F_ O_R P_3 X 1.0 -3 180.00 -Cl O_R P_3 X 1.0 -3 180.00 -Br O_R P_3 X 1.0 -3 180.00 -I_ O_R P_3 X 1.0 -3 180.00 -H_ O_R P_3 X 1.0 -3 180.00 -H___A O_R P_3 X 1.0 -3 180.00 -H___b O_R P_3 X 1.0 -3 180.00 -C_11 O_R P_3 X 1.0 -3 180.00 -C_1 O_R P_3 X 1.0 -3 180.00 -N_1 O_R P_3 X 1.0 -3 180.00 -O_1 O_R P_3 X 1.0 -3 180.00 -B_3 O_2 P_3 X 1.0 -3 180.00 -B_2 O_2 P_3 X 1/2 -6 0.00 -C_34 O_2 P_3 X 1.0 -3 180.00 -C_33 O_2 P_3 X 1.0 -3 180.00 -C_32 O_2 P_3 X 1.0 -3 180.00 -C_31 O_2 P_3 X 1.0 -3 180.00 -C_3 O_2 P_3 X 1.0 -3 180.00 -C_22 O_2 P_3 X 1/2 -6 0.00 -C_21 O_2 P_3 X 1/2 -6 0.00 -C_2 O_2 P_3 X 1/2 -6 0.00 -C_R2 O_2 P_3 X 1/2 -6 0.00 -C_R1 O_2 P_3 X 1/2 -6 0.00 -C_R O_2 P_3 X 1/2 -6 0.00 -N_3 O_2 P_3 X 1.0 -3 180.00 -N_R O_2 P_3 X 1/2 -6 0.00 -N_2 O_2 P_3 X 1/2 -6 0.00 -O_3 O_2 P_3 X 1.0 -3 180.00 -O_R O_2 P_3 X 1/2 -6 0.00 -O_2 O_2 P_3 X 1/2 -6 0.00 -Al3 O_2 P_3 X 1.0 -3 180.00 -Si3 O_2 P_3 X 1.0 -3 180.00 -P_3 O_2 P_3 X 1.0 -3 180.00 -S_3 O_2 P_3 X 1.0 -3 180.00 -Ga3 O_2 P_3 X 1.0 -3 180.00 -Ge3 O_2 P_3 X 1.0 -3 180.00 -As3 O_2 P_3 X 1.0 -3 180.00 -Se3 O_2 P_3 X 1.0 -3 180.00 -In3 O_2 P_3 X 1.0 -3 180.00 -Sn3 O_2 P_3 X 1.0 -3 180.00 -Sb3 O_2 P_3 X 1.0 -3 180.00 -Te3 O_2 P_3 X 1.0 -3 180.00 -F_ O_2 P_3 X 1.0 -3 180.00 -Cl O_2 P_3 X 1.0 -3 180.00 -Br O_2 P_3 X 1.0 -3 180.00 -I_ O_2 P_3 X 1.0 -3 180.00 -H_ O_2 P_3 X 1.0 -3 180.00 -H___A O_2 P_3 X 1.0 -3 180.00 -H___b O_2 P_3 X 1.0 -3 180.00 -C_11 O_2 P_3 X 1.0 -3 180.00 -C_1 O_2 P_3 X 1.0 -3 180.00 -N_1 O_2 P_3 X 1.0 -3 180.00 -O_1 O_2 P_3 X 1.0 -3 180.00 -X P_3 Al3 X 1.0 -3 180.00 -X P_3 Si3 X 1.0 -3 180.00 -X P_3 P_3 X 1.0 -3 180.00 -X S_3 B_3 X 1.0 -3 180.00 -X S_3 B_2 X 1.0 -2 0.00 -X S_3 C_31 X 1.0 -3 180.00 -X S_3 C_3 X 1.0 -3 180.00 -X S_3 C_21 X 1.0 -2 0.00 -X S_3 C_2 X 1.0 -2 0.00 -X S_3 C_R1 X 1.0 -2 0.00 -X S_3 C_R X 1.0 -2 0.00 -X S_3 N_3 X 1.0 -3 180.00 -X S_3 N_R X 1.0 -2 0.00 -X S_3 N_2 X 1.0 -2 0.00 -X S_3 O_3 X 1.0 -2 180.00 -X S_3 O_R X 1.0 -2 0.00 -X S_3 O_2 X 1.0 -2 0.00 -X S_3 Al3 X 1.0 -3 180.00 -X S_3 Si3 X 1.0 -3 180.00 -X S_3 P_3 X 1.0 -3 180.00 -X S_3 S_3 X 1.0 -2 180.00 -X Ga3 B_3 X 1.0 -3 180.00 -B_3 B_2 Ga3 X 1.0 -3 180.00 -B_2 B_2 Ga3 X 1/2 -6 0.00 -C_34 B_2 Ga3 X 1.0 -3 180.00 -C_33 B_2 Ga3 X 1.0 -3 180.00 -C_32 B_2 Ga3 X 1.0 -3 180.00 -C_31 B_2 Ga3 X 1.0 -3 180.00 -C_3 B_2 Ga3 X 1.0 -3 180.00 -C_22 B_2 Ga3 X 1/2 -6 0.00 -C_21 B_2 Ga3 X 1/2 -6 0.00 -C_2 B_2 Ga3 X 1/2 -6 0.00 -C_R2 B_2 Ga3 X 1/2 -6 0.00 -C_R1 B_2 Ga3 X 1/2 -6 0.00 -C_R B_2 Ga3 X 1/2 -6 0.00 -N_3 B_2 Ga3 X 1.0 -3 180.00 -N_R B_2 Ga3 X 1/2 -6 0.00 -N_2 B_2 Ga3 X 1/2 -6 0.00 -O_3 B_2 Ga3 X 1.0 -3 180.00 -O_R B_2 Ga3 X 1/2 -6 0.00 -O_2 B_2 Ga3 X 1/2 -6 0.00 -Al3 B_2 Ga3 X 1.0 -3 180.00 -Si3 B_2 Ga3 X 1.0 -3 180.00 -P_3 B_2 Ga3 X 1.0 -3 180.00 -S_3 B_2 Ga3 X 1.0 -3 180.00 -Ga3 B_2 Ga3 X 1.0 -3 180.00 -Ge3 B_2 Ga3 X 1.0 -3 180.00 -As3 B_2 Ga3 X 1.0 -3 180.00 -Se3 B_2 Ga3 X 1.0 -3 180.00 -In3 B_2 Ga3 X 1.0 -3 180.00 -Sn3 B_2 Ga3 X 1.0 -3 180.00 -Sb3 B_2 Ga3 X 1.0 -3 180.00 -Te3 B_2 Ga3 X 1.0 -3 180.00 -F_ B_2 Ga3 X 1.0 -3 180.00 -Cl B_2 Ga3 X 1.0 -3 180.00 -Br B_2 Ga3 X 1.0 -3 180.00 -I_ B_2 Ga3 X 1.0 -3 180.00 -H_ B_2 Ga3 X 1.0 -3 180.00 -H___A B_2 Ga3 X 1.0 -3 180.00 -H___b B_2 Ga3 X 1.0 -3 180.00 -C_11 B_2 Ga3 X 1.0 -3 180.00 -C_1 B_2 Ga3 X 1.0 -3 180.00 -N_1 B_2 Ga3 X 1.0 -3 180.00 -O_1 B_2 Ga3 X 1.0 -3 180.00 -X Ga3 C_31 X 1.0 -3 180.00 -X Ga3 C_3 X 1.0 -3 180.00 -B_3 C_21 Ga3 X 1.0 -3 180.00 -B_2 C_21 Ga3 X 1/2 -6 0.00 -C_34 C_21 Ga3 X 1.0 -3 180.00 -C_33 C_21 Ga3 X 1.0 -3 180.00 -C_32 C_21 Ga3 X 1.0 -3 180.00 -C_31 C_21 Ga3 X 1.0 -3 180.00 -C_3 C_21 Ga3 X 1.0 -3 180.00 -C_22 C_21 Ga3 X 1/2 -6 0.00 -C_21 C_21 Ga3 X 1/2 -6 0.00 -C_2 C_21 Ga3 X 1/2 -6 0.00 -C_R2 C_21 Ga3 X 1/2 -6 0.00 -C_R1 C_21 Ga3 X 1/2 -6 0.00 -C_R C_21 Ga3 X 1/2 -6 0.00 -N_3 C_21 Ga3 X 1.0 -3 180.00 -N_R C_21 Ga3 X 1/2 -6 0.00 -N_2 C_21 Ga3 X 1/2 -6 0.00 -O_3 C_21 Ga3 X 1.0 -3 180.00 -O_R C_21 Ga3 X 1/2 -6 0.00 -O_2 C_21 Ga3 X 1/2 -6 0.00 -Al3 C_21 Ga3 X 1.0 -3 180.00 -Si3 C_21 Ga3 X 1.0 -3 180.00 -P_3 C_21 Ga3 X 1.0 -3 180.00 -S_3 C_21 Ga3 X 1.0 -3 180.00 -Ga3 C_21 Ga3 X 1.0 -3 180.00 -Ge3 C_21 Ga3 X 1.0 -3 180.00 -As3 C_21 Ga3 X 1.0 -3 180.00 -Se3 C_21 Ga3 X 1.0 -3 180.00 -In3 C_21 Ga3 X 1.0 -3 180.00 -Sn3 C_21 Ga3 X 1.0 -3 180.00 -Sb3 C_21 Ga3 X 1.0 -3 180.00 -Te3 C_21 Ga3 X 1.0 -3 180.00 -F_ C_21 Ga3 X 1.0 -3 180.00 -Cl C_21 Ga3 X 1.0 -3 180.00 -Br C_21 Ga3 X 1.0 -3 180.00 -I_ C_21 Ga3 X 1.0 -3 180.00 -H_ C_21 Ga3 X 1.0 -3 180.00 -H___A C_21 Ga3 X 1.0 -3 180.00 -H___b C_21 Ga3 X 1.0 -3 180.00 -C_11 C_21 Ga3 X 1.0 -3 180.00 -C_1 C_21 Ga3 X 1.0 -3 180.00 -N_1 C_21 Ga3 X 1.0 -3 180.00 -O_1 C_21 Ga3 X 1.0 -3 180.00 -B_3 C_2 Ga3 X 1.0 -3 180.00 -B_2 C_2 Ga3 X 1/2 -6 0.00 -C_34 C_2 Ga3 X 1.0 -3 180.00 -C_33 C_2 Ga3 X 1.0 -3 180.00 -C_32 C_2 Ga3 X 1.0 -3 180.00 -C_31 C_2 Ga3 X 1.0 -3 180.00 -C_3 C_2 Ga3 X 1.0 -3 180.00 -C_22 C_2 Ga3 X 1/2 -6 0.00 -C_21 C_2 Ga3 X 1/2 -6 0.00 -C_2 C_2 Ga3 X 1/2 -6 0.00 -C_R2 C_2 Ga3 X 1/2 -6 0.00 -C_R1 C_2 Ga3 X 1/2 -6 0.00 -C_R C_2 Ga3 X 1/2 -6 0.00 -N_3 C_2 Ga3 X 1.0 -3 180.00 -N_R C_2 Ga3 X 1/2 -6 0.00 -N_2 C_2 Ga3 X 1/2 -6 0.00 -O_3 C_2 Ga3 X 1.0 -3 180.00 -O_R C_2 Ga3 X 1/2 -6 0.00 -O_2 C_2 Ga3 X 1/2 -6 0.00 -Al3 C_2 Ga3 X 1.0 -3 180.00 -Si3 C_2 Ga3 X 1.0 -3 180.00 -P_3 C_2 Ga3 X 1.0 -3 180.00 -S_3 C_2 Ga3 X 1.0 -3 180.00 -Ga3 C_2 Ga3 X 1.0 -3 180.00 -Ge3 C_2 Ga3 X 1.0 -3 180.00 -As3 C_2 Ga3 X 1.0 -3 180.00 -Se3 C_2 Ga3 X 1.0 -3 180.00 -In3 C_2 Ga3 X 1.0 -3 180.00 -Sn3 C_2 Ga3 X 1.0 -3 180.00 -Sb3 C_2 Ga3 X 1.0 -3 180.00 -Te3 C_2 Ga3 X 1.0 -3 180.00 -F_ C_2 Ga3 X 1.0 -3 180.00 -Cl C_2 Ga3 X 1.0 -3 180.00 -Br C_2 Ga3 X 1.0 -3 180.00 -I_ C_2 Ga3 X 1.0 -3 180.00 -H_ C_2 Ga3 X 1.0 -3 180.00 -H___A C_2 Ga3 X 1.0 -3 180.00 -H___b C_2 Ga3 X 1.0 -3 180.00 -C_11 C_2 Ga3 X 1.0 -3 180.00 -C_1 C_2 Ga3 X 1.0 -3 180.00 -N_1 C_2 Ga3 X 1.0 -3 180.00 -O_1 C_2 Ga3 X 1.0 -3 180.00 -B_3 C_R1 Ga3 X 1.0 -3 180.00 -B_2 C_R1 Ga3 X 1/2 -6 0.00 -C_34 C_R1 Ga3 X 1.0 -3 180.00 -C_33 C_R1 Ga3 X 1.0 -3 180.00 -C_32 C_R1 Ga3 X 1.0 -3 180.00 -C_31 C_R1 Ga3 X 1.0 -3 180.00 -C_3 C_R1 Ga3 X 1.0 -3 180.00 -C_22 C_R1 Ga3 X 1/2 -6 0.00 -C_21 C_R1 Ga3 X 1/2 -6 0.00 -C_2 C_R1 Ga3 X 1/2 -6 0.00 -C_R2 C_R1 Ga3 X 1/2 -6 0.00 -C_R1 C_R1 Ga3 X 1/2 -6 0.00 -C_R C_R1 Ga3 X 1/2 -6 0.00 -N_3 C_R1 Ga3 X 1.0 -3 180.00 -N_R C_R1 Ga3 X 1/2 -6 0.00 -N_2 C_R1 Ga3 X 1/2 -6 0.00 -O_3 C_R1 Ga3 X 1.0 -3 180.00 -O_R C_R1 Ga3 X 1/2 -6 0.00 -O_2 C_R1 Ga3 X 1/2 -6 0.00 -Al3 C_R1 Ga3 X 1.0 -3 180.00 -Si3 C_R1 Ga3 X 1.0 -3 180.00 -P_3 C_R1 Ga3 X 1.0 -3 180.00 -S_3 C_R1 Ga3 X 1.0 -3 180.00 -Ga3 C_R1 Ga3 X 1.0 -3 180.00 -Ge3 C_R1 Ga3 X 1.0 -3 180.00 -As3 C_R1 Ga3 X 1.0 -3 180.00 -Se3 C_R1 Ga3 X 1.0 -3 180.00 -In3 C_R1 Ga3 X 1.0 -3 180.00 -Sn3 C_R1 Ga3 X 1.0 -3 180.00 -Sb3 C_R1 Ga3 X 1.0 -3 180.00 -Te3 C_R1 Ga3 X 1.0 -3 180.00 -F_ C_R1 Ga3 X 1.0 -3 180.00 -Cl C_R1 Ga3 X 1.0 -3 180.00 -Br C_R1 Ga3 X 1.0 -3 180.00 -I_ C_R1 Ga3 X 1.0 -3 180.00 -H_ C_R1 Ga3 X 1.0 -3 180.00 -H___A C_R1 Ga3 X 1.0 -3 180.00 -H___b C_R1 Ga3 X 1.0 -3 180.00 -C_11 C_R1 Ga3 X 1.0 -3 180.00 -C_1 C_R1 Ga3 X 1.0 -3 180.00 -N_1 C_R1 Ga3 X 1.0 -3 180.00 -O_1 C_R1 Ga3 X 1.0 -3 180.00 -B_3 C_R Ga3 X 1.0 -3 180.00 -B_2 C_R Ga3 X 1/2 -6 0.00 -C_34 C_R Ga3 X 1.0 -3 180.00 -C_33 C_R Ga3 X 1.0 -3 180.00 -C_32 C_R Ga3 X 1.0 -3 180.00 -C_31 C_R Ga3 X 1.0 -3 180.00 -C_3 C_R Ga3 X 1.0 -3 180.00 -C_22 C_R Ga3 X 1/2 -6 0.00 -C_21 C_R Ga3 X 1/2 -6 0.00 -C_2 C_R Ga3 X 1/2 -6 0.00 -C_R2 C_R Ga3 X 1/2 -6 0.00 -C_R1 C_R Ga3 X 1/2 -6 0.00 -C_R C_R Ga3 X 1/2 -6 0.00 -N_3 C_R Ga3 X 1.0 -3 180.00 -N_R C_R Ga3 X 1/2 -6 0.00 -N_2 C_R Ga3 X 1/2 -6 0.00 -O_3 C_R Ga3 X 1.0 -3 180.00 -O_R C_R Ga3 X 1/2 -6 0.00 -O_2 C_R Ga3 X 1/2 -6 0.00 -Al3 C_R Ga3 X 1.0 -3 180.00 -Si3 C_R Ga3 X 1.0 -3 180.00 -P_3 C_R Ga3 X 1.0 -3 180.00 -S_3 C_R Ga3 X 1.0 -3 180.00 -Ga3 C_R Ga3 X 1.0 -3 180.00 -Ge3 C_R Ga3 X 1.0 -3 180.00 -As3 C_R Ga3 X 1.0 -3 180.00 -Se3 C_R Ga3 X 1.0 -3 180.00 -In3 C_R Ga3 X 1.0 -3 180.00 -Sn3 C_R Ga3 X 1.0 -3 180.00 -Sb3 C_R Ga3 X 1.0 -3 180.00 -Te3 C_R Ga3 X 1.0 -3 180.00 -F_ C_R Ga3 X 1.0 -3 180.00 -Cl C_R Ga3 X 1.0 -3 180.00 -Br C_R Ga3 X 1.0 -3 180.00 -I_ C_R Ga3 X 1.0 -3 180.00 -H_ C_R Ga3 X 1.0 -3 180.00 -H___A C_R Ga3 X 1.0 -3 180.00 -H___b C_R Ga3 X 1.0 -3 180.00 -C_11 C_R Ga3 X 1.0 -3 180.00 -C_1 C_R Ga3 X 1.0 -3 180.00 -N_1 C_R Ga3 X 1.0 -3 180.00 -O_1 C_R Ga3 X 1.0 -3 180.00 -X Ga3 N_3 X 1.0 -3 180.00 -B_3 N_R Ga3 X 1.0 -3 180.00 -B_2 N_R Ga3 X 1/2 -6 0.00 -C_34 N_R Ga3 X 1.0 -3 180.00 -C_33 N_R Ga3 X 1.0 -3 180.00 -C_32 N_R Ga3 X 1.0 -3 180.00 -C_31 N_R Ga3 X 1.0 -3 180.00 -C_3 N_R Ga3 X 1.0 -3 180.00 -C_22 N_R Ga3 X 1/2 -6 0.00 -C_21 N_R Ga3 X 1/2 -6 0.00 -C_2 N_R Ga3 X 1/2 -6 0.00 -C_R2 N_R Ga3 X 1/2 -6 0.00 -C_R1 N_R Ga3 X 1/2 -6 0.00 -C_R N_R Ga3 X 1/2 -6 0.00 -N_3 N_R Ga3 X 1.0 -3 180.00 -N_R N_R Ga3 X 1/2 -6 0.00 -N_2 N_R Ga3 X 1/2 -6 0.00 -O_3 N_R Ga3 X 1.0 -3 180.00 -O_R N_R Ga3 X 1/2 -6 0.00 -O_2 N_R Ga3 X 1/2 -6 0.00 -Al3 N_R Ga3 X 1.0 -3 180.00 -Si3 N_R Ga3 X 1.0 -3 180.00 -P_3 N_R Ga3 X 1.0 -3 180.00 -S_3 N_R Ga3 X 1.0 -3 180.00 -Ga3 N_R Ga3 X 1.0 -3 180.00 -Ge3 N_R Ga3 X 1.0 -3 180.00 -As3 N_R Ga3 X 1.0 -3 180.00 -Se3 N_R Ga3 X 1.0 -3 180.00 -In3 N_R Ga3 X 1.0 -3 180.00 -Sn3 N_R Ga3 X 1.0 -3 180.00 -Sb3 N_R Ga3 X 1.0 -3 180.00 -Te3 N_R Ga3 X 1.0 -3 180.00 -F_ N_R Ga3 X 1.0 -3 180.00 -Cl N_R Ga3 X 1.0 -3 180.00 -Br N_R Ga3 X 1.0 -3 180.00 -I_ N_R Ga3 X 1.0 -3 180.00 -H_ N_R Ga3 X 1.0 -3 180.00 -H___A N_R Ga3 X 1.0 -3 180.00 -H___b N_R Ga3 X 1.0 -3 180.00 -C_11 N_R Ga3 X 1.0 -3 180.00 -C_1 N_R Ga3 X 1.0 -3 180.00 -N_1 N_R Ga3 X 1.0 -3 180.00 -O_1 N_R Ga3 X 1.0 -3 180.00 -B_3 N_2 Ga3 X 1.0 -3 180.00 -B_2 N_2 Ga3 X 1/2 -6 0.00 -C_34 N_2 Ga3 X 1.0 -3 180.00 -C_33 N_2 Ga3 X 1.0 -3 180.00 -C_32 N_2 Ga3 X 1.0 -3 180.00 -C_31 N_2 Ga3 X 1.0 -3 180.00 -C_3 N_2 Ga3 X 1.0 -3 180.00 -C_22 N_2 Ga3 X 1/2 -6 0.00 -C_21 N_2 Ga3 X 1/2 -6 0.00 -C_2 N_2 Ga3 X 1/2 -6 0.00 -C_R2 N_2 Ga3 X 1/2 -6 0.00 -C_R1 N_2 Ga3 X 1/2 -6 0.00 -C_R N_2 Ga3 X 1/2 -6 0.00 -N_3 N_2 Ga3 X 1.0 -3 180.00 -N_R N_2 Ga3 X 1/2 -6 0.00 -N_2 N_2 Ga3 X 1/2 -6 0.00 -O_3 N_2 Ga3 X 1.0 -3 180.00 -O_R N_2 Ga3 X 1/2 -6 0.00 -O_2 N_2 Ga3 X 1/2 -6 0.00 -Al3 N_2 Ga3 X 1.0 -3 180.00 -Si3 N_2 Ga3 X 1.0 -3 180.00 -P_3 N_2 Ga3 X 1.0 -3 180.00 -S_3 N_2 Ga3 X 1.0 -3 180.00 -Ga3 N_2 Ga3 X 1.0 -3 180.00 -Ge3 N_2 Ga3 X 1.0 -3 180.00 -As3 N_2 Ga3 X 1.0 -3 180.00 -Se3 N_2 Ga3 X 1.0 -3 180.00 -In3 N_2 Ga3 X 1.0 -3 180.00 -Sn3 N_2 Ga3 X 1.0 -3 180.00 -Sb3 N_2 Ga3 X 1.0 -3 180.00 -Te3 N_2 Ga3 X 1.0 -3 180.00 -F_ N_2 Ga3 X 1.0 -3 180.00 -Cl N_2 Ga3 X 1.0 -3 180.00 -Br N_2 Ga3 X 1.0 -3 180.00 -I_ N_2 Ga3 X 1.0 -3 180.00 -H_ N_2 Ga3 X 1.0 -3 180.00 -H___A N_2 Ga3 X 1.0 -3 180.00 -H___b N_2 Ga3 X 1.0 -3 180.00 -C_11 N_2 Ga3 X 1.0 -3 180.00 -C_1 N_2 Ga3 X 1.0 -3 180.00 -N_1 N_2 Ga3 X 1.0 -3 180.00 -O_1 N_2 Ga3 X 1.0 -3 180.00 -X Ga3 O_3 X 1.0 -3 180.00 -B_3 O_R Ga3 X 1.0 -3 180.00 -B_2 O_R Ga3 X 1/2 -6 0.00 -C_34 O_R Ga3 X 1.0 -3 180.00 -C_33 O_R Ga3 X 1.0 -3 180.00 -C_32 O_R Ga3 X 1.0 -3 180.00 -C_31 O_R Ga3 X 1.0 -3 180.00 -C_3 O_R Ga3 X 1.0 -3 180.00 -C_22 O_R Ga3 X 1/2 -6 0.00 -C_21 O_R Ga3 X 1/2 -6 0.00 -C_2 O_R Ga3 X 1/2 -6 0.00 -C_R2 O_R Ga3 X 1/2 -6 0.00 -C_R1 O_R Ga3 X 1/2 -6 0.00 -C_R O_R Ga3 X 1/2 -6 0.00 -N_3 O_R Ga3 X 1.0 -3 180.00 -N_R O_R Ga3 X 1/2 -6 0.00 -N_2 O_R Ga3 X 1/2 -6 0.00 -O_3 O_R Ga3 X 1.0 -3 180.00 -O_R O_R Ga3 X 1/2 -6 0.00 -O_2 O_R Ga3 X 1/2 -6 0.00 -Al3 O_R Ga3 X 1.0 -3 180.00 -Si3 O_R Ga3 X 1.0 -3 180.00 -P_3 O_R Ga3 X 1.0 -3 180.00 -S_3 O_R Ga3 X 1.0 -3 180.00 -Ga3 O_R Ga3 X 1.0 -3 180.00 -Ge3 O_R Ga3 X 1.0 -3 180.00 -As3 O_R Ga3 X 1.0 -3 180.00 -Se3 O_R Ga3 X 1.0 -3 180.00 -In3 O_R Ga3 X 1.0 -3 180.00 -Sn3 O_R Ga3 X 1.0 -3 180.00 -Sb3 O_R Ga3 X 1.0 -3 180.00 -Te3 O_R Ga3 X 1.0 -3 180.00 -F_ O_R Ga3 X 1.0 -3 180.00 -Cl O_R Ga3 X 1.0 -3 180.00 -Br O_R Ga3 X 1.0 -3 180.00 -I_ O_R Ga3 X 1.0 -3 180.00 -H_ O_R Ga3 X 1.0 -3 180.00 -H___A O_R Ga3 X 1.0 -3 180.00 -H___b O_R Ga3 X 1.0 -3 180.00 -C_11 O_R Ga3 X 1.0 -3 180.00 -C_1 O_R Ga3 X 1.0 -3 180.00 -N_1 O_R Ga3 X 1.0 -3 180.00 -O_1 O_R Ga3 X 1.0 -3 180.00 -B_3 O_2 Ga3 X 1.0 -3 180.00 -B_2 O_2 Ga3 X 1/2 -6 0.00 -C_34 O_2 Ga3 X 1.0 -3 180.00 -C_33 O_2 Ga3 X 1.0 -3 180.00 -C_32 O_2 Ga3 X 1.0 -3 180.00 -C_31 O_2 Ga3 X 1.0 -3 180.00 -C_3 O_2 Ga3 X 1.0 -3 180.00 -C_22 O_2 Ga3 X 1/2 -6 0.00 -C_21 O_2 Ga3 X 1/2 -6 0.00 -C_2 O_2 Ga3 X 1/2 -6 0.00 -C_R2 O_2 Ga3 X 1/2 -6 0.00 -C_R1 O_2 Ga3 X 1/2 -6 0.00 -C_R O_2 Ga3 X 1/2 -6 0.00 -N_3 O_2 Ga3 X 1.0 -3 180.00 -N_R O_2 Ga3 X 1/2 -6 0.00 -N_2 O_2 Ga3 X 1/2 -6 0.00 -O_3 O_2 Ga3 X 1.0 -3 180.00 -O_R O_2 Ga3 X 1/2 -6 0.00 -O_2 O_2 Ga3 X 1/2 -6 0.00 -Al3 O_2 Ga3 X 1.0 -3 180.00 -Si3 O_2 Ga3 X 1.0 -3 180.00 -P_3 O_2 Ga3 X 1.0 -3 180.00 -S_3 O_2 Ga3 X 1.0 -3 180.00 -Ga3 O_2 Ga3 X 1.0 -3 180.00 -Ge3 O_2 Ga3 X 1.0 -3 180.00 -As3 O_2 Ga3 X 1.0 -3 180.00 -Se3 O_2 Ga3 X 1.0 -3 180.00 -In3 O_2 Ga3 X 1.0 -3 180.00 -Sn3 O_2 Ga3 X 1.0 -3 180.00 -Sb3 O_2 Ga3 X 1.0 -3 180.00 -Te3 O_2 Ga3 X 1.0 -3 180.00 -F_ O_2 Ga3 X 1.0 -3 180.00 -Cl O_2 Ga3 X 1.0 -3 180.00 -Br O_2 Ga3 X 1.0 -3 180.00 -I_ O_2 Ga3 X 1.0 -3 180.00 -H_ O_2 Ga3 X 1.0 -3 180.00 -H___A O_2 Ga3 X 1.0 -3 180.00 -H___b O_2 Ga3 X 1.0 -3 180.00 -C_11 O_2 Ga3 X 1.0 -3 180.00 -C_1 O_2 Ga3 X 1.0 -3 180.00 -N_1 O_2 Ga3 X 1.0 -3 180.00 -O_1 O_2 Ga3 X 1.0 -3 180.00 -X Ga3 Al3 X 1.0 -3 180.00 -X Ga3 Si3 X 1.0 -3 180.00 -X Ga3 P_3 X 1.0 -3 180.00 -X Ga3 S_3 X 1.0 -3 180.00 -X Ga3 Ga3 X 1.0 -3 180.00 -X Ge3 B_3 X 1.0 -3 180.00 -B_3 B_2 Ge3 X 1.0 -3 180.00 -B_2 B_2 Ge3 X 1/2 -6 0.00 -C_34 B_2 Ge3 X 1.0 -3 180.00 -C_33 B_2 Ge3 X 1.0 -3 180.00 -C_32 B_2 Ge3 X 1.0 -3 180.00 -C_31 B_2 Ge3 X 1.0 -3 180.00 -C_3 B_2 Ge3 X 1.0 -3 180.00 -C_22 B_2 Ge3 X 1/2 -6 0.00 -C_21 B_2 Ge3 X 1/2 -6 0.00 -C_2 B_2 Ge3 X 1/2 -6 0.00 -C_R2 B_2 Ge3 X 1/2 -6 0.00 -C_R1 B_2 Ge3 X 1/2 -6 0.00 -C_R B_2 Ge3 X 1/2 -6 0.00 -N_3 B_2 Ge3 X 1.0 -3 180.00 -N_R B_2 Ge3 X 1/2 -6 0.00 -N_2 B_2 Ge3 X 1/2 -6 0.00 -O_3 B_2 Ge3 X 1.0 -3 180.00 -O_R B_2 Ge3 X 1/2 -6 0.00 -O_2 B_2 Ge3 X 1/2 -6 0.00 -Al3 B_2 Ge3 X 1.0 -3 180.00 -Si3 B_2 Ge3 X 1.0 -3 180.00 -P_3 B_2 Ge3 X 1.0 -3 180.00 -S_3 B_2 Ge3 X 1.0 -3 180.00 -Ga3 B_2 Ge3 X 1.0 -3 180.00 -Ge3 B_2 Ge3 X 1.0 -3 180.00 -As3 B_2 Ge3 X 1.0 -3 180.00 -Se3 B_2 Ge3 X 1.0 -3 180.00 -In3 B_2 Ge3 X 1.0 -3 180.00 -Sn3 B_2 Ge3 X 1.0 -3 180.00 -Sb3 B_2 Ge3 X 1.0 -3 180.00 -Te3 B_2 Ge3 X 1.0 -3 180.00 -F_ B_2 Ge3 X 1.0 -3 180.00 -Cl B_2 Ge3 X 1.0 -3 180.00 -Br B_2 Ge3 X 1.0 -3 180.00 -I_ B_2 Ge3 X 1.0 -3 180.00 -H_ B_2 Ge3 X 1.0 -3 180.00 -H___A B_2 Ge3 X 1.0 -3 180.00 -H___b B_2 Ge3 X 1.0 -3 180.00 -C_11 B_2 Ge3 X 1.0 -3 180.00 -C_1 B_2 Ge3 X 1.0 -3 180.00 -N_1 B_2 Ge3 X 1.0 -3 180.00 -O_1 B_2 Ge3 X 1.0 -3 180.00 -X Ge3 C_31 X 1.0 -3 180.00 -X Ge3 C_3 X 1.0 -3 180.00 -B_3 C_21 Ge3 X 1.0 -3 180.00 -B_2 C_21 Ge3 X 1/2 -6 0.00 -C_34 C_21 Ge3 X 1.0 -3 180.00 -C_33 C_21 Ge3 X 1.0 -3 180.00 -C_32 C_21 Ge3 X 1.0 -3 180.00 -C_31 C_21 Ge3 X 1.0 -3 180.00 -C_3 C_21 Ge3 X 1.0 -3 180.00 -C_22 C_21 Ge3 X 1/2 -6 0.00 -C_21 C_21 Ge3 X 1/2 -6 0.00 -C_2 C_21 Ge3 X 1/2 -6 0.00 -C_R2 C_21 Ge3 X 1/2 -6 0.00 -C_R1 C_21 Ge3 X 1/2 -6 0.00 -C_R C_21 Ge3 X 1/2 -6 0.00 -N_3 C_21 Ge3 X 1.0 -3 180.00 -N_R C_21 Ge3 X 1/2 -6 0.00 -N_2 C_21 Ge3 X 1/2 -6 0.00 -O_3 C_21 Ge3 X 1.0 -3 180.00 -O_R C_21 Ge3 X 1/2 -6 0.00 -O_2 C_21 Ge3 X 1/2 -6 0.00 -Al3 C_21 Ge3 X 1.0 -3 180.00 -Si3 C_21 Ge3 X 1.0 -3 180.00 -P_3 C_21 Ge3 X 1.0 -3 180.00 -S_3 C_21 Ge3 X 1.0 -3 180.00 -Ga3 C_21 Ge3 X 1.0 -3 180.00 -Ge3 C_21 Ge3 X 1.0 -3 180.00 -As3 C_21 Ge3 X 1.0 -3 180.00 -Se3 C_21 Ge3 X 1.0 -3 180.00 -In3 C_21 Ge3 X 1.0 -3 180.00 -Sn3 C_21 Ge3 X 1.0 -3 180.00 -Sb3 C_21 Ge3 X 1.0 -3 180.00 -Te3 C_21 Ge3 X 1.0 -3 180.00 -F_ C_21 Ge3 X 1.0 -3 180.00 -Cl C_21 Ge3 X 1.0 -3 180.00 -Br C_21 Ge3 X 1.0 -3 180.00 -I_ C_21 Ge3 X 1.0 -3 180.00 -H_ C_21 Ge3 X 1.0 -3 180.00 -H___A C_21 Ge3 X 1.0 -3 180.00 -H___b C_21 Ge3 X 1.0 -3 180.00 -C_11 C_21 Ge3 X 1.0 -3 180.00 -C_1 C_21 Ge3 X 1.0 -3 180.00 -N_1 C_21 Ge3 X 1.0 -3 180.00 -O_1 C_21 Ge3 X 1.0 -3 180.00 -B_3 C_2 Ge3 X 1.0 -3 180.00 -B_2 C_2 Ge3 X 1/2 -6 0.00 -C_34 C_2 Ge3 X 1.0 -3 180.00 -C_33 C_2 Ge3 X 1.0 -3 180.00 -C_32 C_2 Ge3 X 1.0 -3 180.00 -C_31 C_2 Ge3 X 1.0 -3 180.00 -C_3 C_2 Ge3 X 1.0 -3 180.00 -C_22 C_2 Ge3 X 1/2 -6 0.00 -C_21 C_2 Ge3 X 1/2 -6 0.00 -C_2 C_2 Ge3 X 1/2 -6 0.00 -C_R2 C_2 Ge3 X 1/2 -6 0.00 -C_R1 C_2 Ge3 X 1/2 -6 0.00 -C_R C_2 Ge3 X 1/2 -6 0.00 -N_3 C_2 Ge3 X 1.0 -3 180.00 -N_R C_2 Ge3 X 1/2 -6 0.00 -N_2 C_2 Ge3 X 1/2 -6 0.00 -O_3 C_2 Ge3 X 1.0 -3 180.00 -O_R C_2 Ge3 X 1/2 -6 0.00 -O_2 C_2 Ge3 X 1/2 -6 0.00 -Al3 C_2 Ge3 X 1.0 -3 180.00 -Si3 C_2 Ge3 X 1.0 -3 180.00 -P_3 C_2 Ge3 X 1.0 -3 180.00 -S_3 C_2 Ge3 X 1.0 -3 180.00 -Ga3 C_2 Ge3 X 1.0 -3 180.00 -Ge3 C_2 Ge3 X 1.0 -3 180.00 -As3 C_2 Ge3 X 1.0 -3 180.00 -Se3 C_2 Ge3 X 1.0 -3 180.00 -In3 C_2 Ge3 X 1.0 -3 180.00 -Sn3 C_2 Ge3 X 1.0 -3 180.00 -Sb3 C_2 Ge3 X 1.0 -3 180.00 -Te3 C_2 Ge3 X 1.0 -3 180.00 -F_ C_2 Ge3 X 1.0 -3 180.00 -Cl C_2 Ge3 X 1.0 -3 180.00 -Br C_2 Ge3 X 1.0 -3 180.00 -I_ C_2 Ge3 X 1.0 -3 180.00 -H_ C_2 Ge3 X 1.0 -3 180.00 -H___A C_2 Ge3 X 1.0 -3 180.00 -H___b C_2 Ge3 X 1.0 -3 180.00 -C_11 C_2 Ge3 X 1.0 -3 180.00 -C_1 C_2 Ge3 X 1.0 -3 180.00 -N_1 C_2 Ge3 X 1.0 -3 180.00 -O_1 C_2 Ge3 X 1.0 -3 180.00 -B_3 C_R1 Ge3 X 1.0 -3 180.00 -B_2 C_R1 Ge3 X 1/2 -6 0.00 -C_34 C_R1 Ge3 X 1.0 -3 180.00 -C_33 C_R1 Ge3 X 1.0 -3 180.00 -C_32 C_R1 Ge3 X 1.0 -3 180.00 -C_31 C_R1 Ge3 X 1.0 -3 180.00 -C_3 C_R1 Ge3 X 1.0 -3 180.00 -C_22 C_R1 Ge3 X 1/2 -6 0.00 -C_21 C_R1 Ge3 X 1/2 -6 0.00 -C_2 C_R1 Ge3 X 1/2 -6 0.00 -C_R2 C_R1 Ge3 X 1/2 -6 0.00 -C_R1 C_R1 Ge3 X 1/2 -6 0.00 -C_R C_R1 Ge3 X 1/2 -6 0.00 -N_3 C_R1 Ge3 X 1.0 -3 180.00 -N_R C_R1 Ge3 X 1/2 -6 0.00 -N_2 C_R1 Ge3 X 1/2 -6 0.00 -O_3 C_R1 Ge3 X 1.0 -3 180.00 -O_R C_R1 Ge3 X 1/2 -6 0.00 -O_2 C_R1 Ge3 X 1/2 -6 0.00 -Al3 C_R1 Ge3 X 1.0 -3 180.00 -Si3 C_R1 Ge3 X 1.0 -3 180.00 -P_3 C_R1 Ge3 X 1.0 -3 180.00 -S_3 C_R1 Ge3 X 1.0 -3 180.00 -Ga3 C_R1 Ge3 X 1.0 -3 180.00 -Ge3 C_R1 Ge3 X 1.0 -3 180.00 -As3 C_R1 Ge3 X 1.0 -3 180.00 -Se3 C_R1 Ge3 X 1.0 -3 180.00 -In3 C_R1 Ge3 X 1.0 -3 180.00 -Sn3 C_R1 Ge3 X 1.0 -3 180.00 -Sb3 C_R1 Ge3 X 1.0 -3 180.00 -Te3 C_R1 Ge3 X 1.0 -3 180.00 -F_ C_R1 Ge3 X 1.0 -3 180.00 -Cl C_R1 Ge3 X 1.0 -3 180.00 -Br C_R1 Ge3 X 1.0 -3 180.00 -I_ C_R1 Ge3 X 1.0 -3 180.00 -H_ C_R1 Ge3 X 1.0 -3 180.00 -H___A C_R1 Ge3 X 1.0 -3 180.00 -H___b C_R1 Ge3 X 1.0 -3 180.00 -C_11 C_R1 Ge3 X 1.0 -3 180.00 -C_1 C_R1 Ge3 X 1.0 -3 180.00 -N_1 C_R1 Ge3 X 1.0 -3 180.00 -O_1 C_R1 Ge3 X 1.0 -3 180.00 -B_3 C_R Ge3 X 1.0 -3 180.00 -B_2 C_R Ge3 X 1/2 -6 0.00 -C_34 C_R Ge3 X 1.0 -3 180.00 -C_33 C_R Ge3 X 1.0 -3 180.00 -C_32 C_R Ge3 X 1.0 -3 180.00 -C_31 C_R Ge3 X 1.0 -3 180.00 -C_3 C_R Ge3 X 1.0 -3 180.00 -C_22 C_R Ge3 X 1/2 -6 0.00 -C_21 C_R Ge3 X 1/2 -6 0.00 -C_2 C_R Ge3 X 1/2 -6 0.00 -C_R2 C_R Ge3 X 1/2 -6 0.00 -C_R1 C_R Ge3 X 1/2 -6 0.00 -C_R C_R Ge3 X 1/2 -6 0.00 -N_3 C_R Ge3 X 1.0 -3 180.00 -N_R C_R Ge3 X 1/2 -6 0.00 -N_2 C_R Ge3 X 1/2 -6 0.00 -O_3 C_R Ge3 X 1.0 -3 180.00 -O_R C_R Ge3 X 1/2 -6 0.00 -O_2 C_R Ge3 X 1/2 -6 0.00 -Al3 C_R Ge3 X 1.0 -3 180.00 -Si3 C_R Ge3 X 1.0 -3 180.00 -P_3 C_R Ge3 X 1.0 -3 180.00 -S_3 C_R Ge3 X 1.0 -3 180.00 -Ga3 C_R Ge3 X 1.0 -3 180.00 -Ge3 C_R Ge3 X 1.0 -3 180.00 -As3 C_R Ge3 X 1.0 -3 180.00 -Se3 C_R Ge3 X 1.0 -3 180.00 -In3 C_R Ge3 X 1.0 -3 180.00 -Sn3 C_R Ge3 X 1.0 -3 180.00 -Sb3 C_R Ge3 X 1.0 -3 180.00 -Te3 C_R Ge3 X 1.0 -3 180.00 -F_ C_R Ge3 X 1.0 -3 180.00 -Cl C_R Ge3 X 1.0 -3 180.00 -Br C_R Ge3 X 1.0 -3 180.00 -I_ C_R Ge3 X 1.0 -3 180.00 -H_ C_R Ge3 X 1.0 -3 180.00 -H___A C_R Ge3 X 1.0 -3 180.00 -H___b C_R Ge3 X 1.0 -3 180.00 -C_11 C_R Ge3 X 1.0 -3 180.00 -C_1 C_R Ge3 X 1.0 -3 180.00 -N_1 C_R Ge3 X 1.0 -3 180.00 -O_1 C_R Ge3 X 1.0 -3 180.00 -X Ge3 N_3 X 1.0 -3 180.00 -B_3 N_R Ge3 X 1.0 -3 180.00 -B_2 N_R Ge3 X 1/2 -6 0.00 -C_34 N_R Ge3 X 1.0 -3 180.00 -C_33 N_R Ge3 X 1.0 -3 180.00 -C_32 N_R Ge3 X 1.0 -3 180.00 -C_31 N_R Ge3 X 1.0 -3 180.00 -C_3 N_R Ge3 X 1.0 -3 180.00 -C_22 N_R Ge3 X 1/2 -6 0.00 -C_21 N_R Ge3 X 1/2 -6 0.00 -C_2 N_R Ge3 X 1/2 -6 0.00 -C_R2 N_R Ge3 X 1/2 -6 0.00 -C_R1 N_R Ge3 X 1/2 -6 0.00 -C_R N_R Ge3 X 1/2 -6 0.00 -N_3 N_R Ge3 X 1.0 -3 180.00 -N_R N_R Ge3 X 1/2 -6 0.00 -N_2 N_R Ge3 X 1/2 -6 0.00 -O_3 N_R Ge3 X 1.0 -3 180.00 -O_R N_R Ge3 X 1/2 -6 0.00 -O_2 N_R Ge3 X 1/2 -6 0.00 -Al3 N_R Ge3 X 1.0 -3 180.00 -Si3 N_R Ge3 X 1.0 -3 180.00 -P_3 N_R Ge3 X 1.0 -3 180.00 -S_3 N_R Ge3 X 1.0 -3 180.00 -Ga3 N_R Ge3 X 1.0 -3 180.00 -Ge3 N_R Ge3 X 1.0 -3 180.00 -As3 N_R Ge3 X 1.0 -3 180.00 -Se3 N_R Ge3 X 1.0 -3 180.00 -In3 N_R Ge3 X 1.0 -3 180.00 -Sn3 N_R Ge3 X 1.0 -3 180.00 -Sb3 N_R Ge3 X 1.0 -3 180.00 -Te3 N_R Ge3 X 1.0 -3 180.00 -F_ N_R Ge3 X 1.0 -3 180.00 -Cl N_R Ge3 X 1.0 -3 180.00 -Br N_R Ge3 X 1.0 -3 180.00 -I_ N_R Ge3 X 1.0 -3 180.00 -H_ N_R Ge3 X 1.0 -3 180.00 -H___A N_R Ge3 X 1.0 -3 180.00 -H___b N_R Ge3 X 1.0 -3 180.00 -C_11 N_R Ge3 X 1.0 -3 180.00 -C_1 N_R Ge3 X 1.0 -3 180.00 -N_1 N_R Ge3 X 1.0 -3 180.00 -O_1 N_R Ge3 X 1.0 -3 180.00 -B_3 N_2 Ge3 X 1.0 -3 180.00 -B_2 N_2 Ge3 X 1/2 -6 0.00 -C_34 N_2 Ge3 X 1.0 -3 180.00 -C_33 N_2 Ge3 X 1.0 -3 180.00 -C_32 N_2 Ge3 X 1.0 -3 180.00 -C_31 N_2 Ge3 X 1.0 -3 180.00 -C_3 N_2 Ge3 X 1.0 -3 180.00 -C_22 N_2 Ge3 X 1/2 -6 0.00 -C_21 N_2 Ge3 X 1/2 -6 0.00 -C_2 N_2 Ge3 X 1/2 -6 0.00 -C_R2 N_2 Ge3 X 1/2 -6 0.00 -C_R1 N_2 Ge3 X 1/2 -6 0.00 -C_R N_2 Ge3 X 1/2 -6 0.00 -N_3 N_2 Ge3 X 1.0 -3 180.00 -N_R N_2 Ge3 X 1/2 -6 0.00 -N_2 N_2 Ge3 X 1/2 -6 0.00 -O_3 N_2 Ge3 X 1.0 -3 180.00 -O_R N_2 Ge3 X 1/2 -6 0.00 -O_2 N_2 Ge3 X 1/2 -6 0.00 -Al3 N_2 Ge3 X 1.0 -3 180.00 -Si3 N_2 Ge3 X 1.0 -3 180.00 -P_3 N_2 Ge3 X 1.0 -3 180.00 -S_3 N_2 Ge3 X 1.0 -3 180.00 -Ga3 N_2 Ge3 X 1.0 -3 180.00 -Ge3 N_2 Ge3 X 1.0 -3 180.00 -As3 N_2 Ge3 X 1.0 -3 180.00 -Se3 N_2 Ge3 X 1.0 -3 180.00 -In3 N_2 Ge3 X 1.0 -3 180.00 -Sn3 N_2 Ge3 X 1.0 -3 180.00 -Sb3 N_2 Ge3 X 1.0 -3 180.00 -Te3 N_2 Ge3 X 1.0 -3 180.00 -F_ N_2 Ge3 X 1.0 -3 180.00 -Cl N_2 Ge3 X 1.0 -3 180.00 -Br N_2 Ge3 X 1.0 -3 180.00 -I_ N_2 Ge3 X 1.0 -3 180.00 -H_ N_2 Ge3 X 1.0 -3 180.00 -H___A N_2 Ge3 X 1.0 -3 180.00 -H___b N_2 Ge3 X 1.0 -3 180.00 -C_11 N_2 Ge3 X 1.0 -3 180.00 -C_1 N_2 Ge3 X 1.0 -3 180.00 -N_1 N_2 Ge3 X 1.0 -3 180.00 -O_1 N_2 Ge3 X 1.0 -3 180.00 -X Ge3 O_3 X 1.0 -3 180.00 -B_3 O_R Ge3 X 1.0 -3 180.00 -B_2 O_R Ge3 X 1/2 -6 0.00 -C_34 O_R Ge3 X 1.0 -3 180.00 -C_33 O_R Ge3 X 1.0 -3 180.00 -C_32 O_R Ge3 X 1.0 -3 180.00 -C_31 O_R Ge3 X 1.0 -3 180.00 -C_3 O_R Ge3 X 1.0 -3 180.00 -C_22 O_R Ge3 X 1/2 -6 0.00 -C_21 O_R Ge3 X 1/2 -6 0.00 -C_2 O_R Ge3 X 1/2 -6 0.00 -C_R2 O_R Ge3 X 1/2 -6 0.00 -C_R1 O_R Ge3 X 1/2 -6 0.00 -C_R O_R Ge3 X 1/2 -6 0.00 -N_3 O_R Ge3 X 1.0 -3 180.00 -N_R O_R Ge3 X 1/2 -6 0.00 -N_2 O_R Ge3 X 1/2 -6 0.00 -O_3 O_R Ge3 X 1.0 -3 180.00 -O_R O_R Ge3 X 1/2 -6 0.00 -O_2 O_R Ge3 X 1/2 -6 0.00 -Al3 O_R Ge3 X 1.0 -3 180.00 -Si3 O_R Ge3 X 1.0 -3 180.00 -P_3 O_R Ge3 X 1.0 -3 180.00 -S_3 O_R Ge3 X 1.0 -3 180.00 -Ga3 O_R Ge3 X 1.0 -3 180.00 -Ge3 O_R Ge3 X 1.0 -3 180.00 -As3 O_R Ge3 X 1.0 -3 180.00 -Se3 O_R Ge3 X 1.0 -3 180.00 -In3 O_R Ge3 X 1.0 -3 180.00 -Sn3 O_R Ge3 X 1.0 -3 180.00 -Sb3 O_R Ge3 X 1.0 -3 180.00 -Te3 O_R Ge3 X 1.0 -3 180.00 -F_ O_R Ge3 X 1.0 -3 180.00 -Cl O_R Ge3 X 1.0 -3 180.00 -Br O_R Ge3 X 1.0 -3 180.00 -I_ O_R Ge3 X 1.0 -3 180.00 -H_ O_R Ge3 X 1.0 -3 180.00 -H___A O_R Ge3 X 1.0 -3 180.00 -H___b O_R Ge3 X 1.0 -3 180.00 -C_11 O_R Ge3 X 1.0 -3 180.00 -C_1 O_R Ge3 X 1.0 -3 180.00 -N_1 O_R Ge3 X 1.0 -3 180.00 -O_1 O_R Ge3 X 1.0 -3 180.00 -B_3 O_2 Ge3 X 1.0 -3 180.00 -B_2 O_2 Ge3 X 1/2 -6 0.00 -C_34 O_2 Ge3 X 1.0 -3 180.00 -C_33 O_2 Ge3 X 1.0 -3 180.00 -C_32 O_2 Ge3 X 1.0 -3 180.00 -C_31 O_2 Ge3 X 1.0 -3 180.00 -C_3 O_2 Ge3 X 1.0 -3 180.00 -C_22 O_2 Ge3 X 1/2 -6 0.00 -C_21 O_2 Ge3 X 1/2 -6 0.00 -C_2 O_2 Ge3 X 1/2 -6 0.00 -C_R2 O_2 Ge3 X 1/2 -6 0.00 -C_R1 O_2 Ge3 X 1/2 -6 0.00 -C_R O_2 Ge3 X 1/2 -6 0.00 -N_3 O_2 Ge3 X 1.0 -3 180.00 -N_R O_2 Ge3 X 1/2 -6 0.00 -N_2 O_2 Ge3 X 1/2 -6 0.00 -O_3 O_2 Ge3 X 1.0 -3 180.00 -O_R O_2 Ge3 X 1/2 -6 0.00 -O_2 O_2 Ge3 X 1/2 -6 0.00 -Al3 O_2 Ge3 X 1.0 -3 180.00 -Si3 O_2 Ge3 X 1.0 -3 180.00 -P_3 O_2 Ge3 X 1.0 -3 180.00 -S_3 O_2 Ge3 X 1.0 -3 180.00 -Ga3 O_2 Ge3 X 1.0 -3 180.00 -Ge3 O_2 Ge3 X 1.0 -3 180.00 -As3 O_2 Ge3 X 1.0 -3 180.00 -Se3 O_2 Ge3 X 1.0 -3 180.00 -In3 O_2 Ge3 X 1.0 -3 180.00 -Sn3 O_2 Ge3 X 1.0 -3 180.00 -Sb3 O_2 Ge3 X 1.0 -3 180.00 -Te3 O_2 Ge3 X 1.0 -3 180.00 -F_ O_2 Ge3 X 1.0 -3 180.00 -Cl O_2 Ge3 X 1.0 -3 180.00 -Br O_2 Ge3 X 1.0 -3 180.00 -I_ O_2 Ge3 X 1.0 -3 180.00 -H_ O_2 Ge3 X 1.0 -3 180.00 -H___A O_2 Ge3 X 1.0 -3 180.00 -H___b O_2 Ge3 X 1.0 -3 180.00 -C_11 O_2 Ge3 X 1.0 -3 180.00 -C_1 O_2 Ge3 X 1.0 -3 180.00 -N_1 O_2 Ge3 X 1.0 -3 180.00 -O_1 O_2 Ge3 X 1.0 -3 180.00 -X Ge3 Al3 X 1.0 -3 180.00 -X Ge3 Si3 X 1.0 -3 180.00 -X Ge3 P_3 X 1.0 -3 180.00 -X Ge3 S_3 X 1.0 -3 180.00 -X Ge3 Ga3 X 1.0 -3 180.00 -X Ge3 Ge3 X 1.0 -3 180.00 -X As3 B_3 X 1.0 -3 180.00 -B_3 B_2 As3 X 1.0 -3 180.00 -B_2 B_2 As3 X 1/2 -6 0.00 -C_34 B_2 As3 X 1.0 -3 180.00 -C_33 B_2 As3 X 1.0 -3 180.00 -C_32 B_2 As3 X 1.0 -3 180.00 -C_31 B_2 As3 X 1.0 -3 180.00 -C_3 B_2 As3 X 1.0 -3 180.00 -C_22 B_2 As3 X 1/2 -6 0.00 -C_21 B_2 As3 X 1/2 -6 0.00 -C_2 B_2 As3 X 1/2 -6 0.00 -C_R2 B_2 As3 X 1/2 -6 0.00 -C_R1 B_2 As3 X 1/2 -6 0.00 -C_R B_2 As3 X 1/2 -6 0.00 -N_3 B_2 As3 X 1.0 -3 180.00 -N_R B_2 As3 X 1/2 -6 0.00 -N_2 B_2 As3 X 1/2 -6 0.00 -O_3 B_2 As3 X 1.0 -3 180.00 -O_R B_2 As3 X 1/2 -6 0.00 -O_2 B_2 As3 X 1/2 -6 0.00 -Al3 B_2 As3 X 1.0 -3 180.00 -Si3 B_2 As3 X 1.0 -3 180.00 -P_3 B_2 As3 X 1.0 -3 180.00 -S_3 B_2 As3 X 1.0 -3 180.00 -Ga3 B_2 As3 X 1.0 -3 180.00 -Ge3 B_2 As3 X 1.0 -3 180.00 -As3 B_2 As3 X 1.0 -3 180.00 -Se3 B_2 As3 X 1.0 -3 180.00 -In3 B_2 As3 X 1.0 -3 180.00 -Sn3 B_2 As3 X 1.0 -3 180.00 -Sb3 B_2 As3 X 1.0 -3 180.00 -Te3 B_2 As3 X 1.0 -3 180.00 -F_ B_2 As3 X 1.0 -3 180.00 -Cl B_2 As3 X 1.0 -3 180.00 -Br B_2 As3 X 1.0 -3 180.00 -I_ B_2 As3 X 1.0 -3 180.00 -H_ B_2 As3 X 1.0 -3 180.00 -H___A B_2 As3 X 1.0 -3 180.00 -H___b B_2 As3 X 1.0 -3 180.00 -C_11 B_2 As3 X 1.0 -3 180.00 -C_1 B_2 As3 X 1.0 -3 180.00 -N_1 B_2 As3 X 1.0 -3 180.00 -O_1 B_2 As3 X 1.0 -3 180.00 -X As3 C_31 X 1.0 -3 180.00 -X As3 C_3 X 1.0 -3 180.00 -B_3 C_21 As3 X 1.0 -3 180.00 -B_2 C_21 As3 X 1/2 -6 0.00 -C_34 C_21 As3 X 1.0 -3 180.00 -C_33 C_21 As3 X 1.0 -3 180.00 -C_32 C_21 As3 X 1.0 -3 180.00 -C_31 C_21 As3 X 1.0 -3 180.00 -C_3 C_21 As3 X 1.0 -3 180.00 -C_22 C_21 As3 X 1/2 -6 0.00 -C_21 C_21 As3 X 1/2 -6 0.00 -C_2 C_21 As3 X 1/2 -6 0.00 -C_R2 C_21 As3 X 1/2 -6 0.00 -C_R1 C_21 As3 X 1/2 -6 0.00 -C_R C_21 As3 X 1/2 -6 0.00 -N_3 C_21 As3 X 1.0 -3 180.00 -N_R C_21 As3 X 1/2 -6 0.00 -N_2 C_21 As3 X 1/2 -6 0.00 -O_3 C_21 As3 X 1.0 -3 180.00 -O_R C_21 As3 X 1/2 -6 0.00 -O_2 C_21 As3 X 1/2 -6 0.00 -Al3 C_21 As3 X 1.0 -3 180.00 -Si3 C_21 As3 X 1.0 -3 180.00 -P_3 C_21 As3 X 1.0 -3 180.00 -S_3 C_21 As3 X 1.0 -3 180.00 -Ga3 C_21 As3 X 1.0 -3 180.00 -Ge3 C_21 As3 X 1.0 -3 180.00 -As3 C_21 As3 X 1.0 -3 180.00 -Se3 C_21 As3 X 1.0 -3 180.00 -In3 C_21 As3 X 1.0 -3 180.00 -Sn3 C_21 As3 X 1.0 -3 180.00 -Sb3 C_21 As3 X 1.0 -3 180.00 -Te3 C_21 As3 X 1.0 -3 180.00 -F_ C_21 As3 X 1.0 -3 180.00 -Cl C_21 As3 X 1.0 -3 180.00 -Br C_21 As3 X 1.0 -3 180.00 -I_ C_21 As3 X 1.0 -3 180.00 -H_ C_21 As3 X 1.0 -3 180.00 -H___A C_21 As3 X 1.0 -3 180.00 -H___b C_21 As3 X 1.0 -3 180.00 -C_11 C_21 As3 X 1.0 -3 180.00 -C_1 C_21 As3 X 1.0 -3 180.00 -N_1 C_21 As3 X 1.0 -3 180.00 -O_1 C_21 As3 X 1.0 -3 180.00 -B_3 C_2 As3 X 1.0 -3 180.00 -B_2 C_2 As3 X 1/2 -6 0.00 -C_34 C_2 As3 X 1.0 -3 180.00 -C_33 C_2 As3 X 1.0 -3 180.00 -C_32 C_2 As3 X 1.0 -3 180.00 -C_31 C_2 As3 X 1.0 -3 180.00 -C_3 C_2 As3 X 1.0 -3 180.00 -C_22 C_2 As3 X 1/2 -6 0.00 -C_21 C_2 As3 X 1/2 -6 0.00 -C_2 C_2 As3 X 1/2 -6 0.00 -C_R2 C_2 As3 X 1/2 -6 0.00 -C_R1 C_2 As3 X 1/2 -6 0.00 -C_R C_2 As3 X 1/2 -6 0.00 -N_3 C_2 As3 X 1.0 -3 180.00 -N_R C_2 As3 X 1/2 -6 0.00 -N_2 C_2 As3 X 1/2 -6 0.00 -O_3 C_2 As3 X 1.0 -3 180.00 -O_R C_2 As3 X 1/2 -6 0.00 -O_2 C_2 As3 X 1/2 -6 0.00 -Al3 C_2 As3 X 1.0 -3 180.00 -Si3 C_2 As3 X 1.0 -3 180.00 -P_3 C_2 As3 X 1.0 -3 180.00 -S_3 C_2 As3 X 1.0 -3 180.00 -Ga3 C_2 As3 X 1.0 -3 180.00 -Ge3 C_2 As3 X 1.0 -3 180.00 -As3 C_2 As3 X 1.0 -3 180.00 -Se3 C_2 As3 X 1.0 -3 180.00 -In3 C_2 As3 X 1.0 -3 180.00 -Sn3 C_2 As3 X 1.0 -3 180.00 -Sb3 C_2 As3 X 1.0 -3 180.00 -Te3 C_2 As3 X 1.0 -3 180.00 -F_ C_2 As3 X 1.0 -3 180.00 -Cl C_2 As3 X 1.0 -3 180.00 -Br C_2 As3 X 1.0 -3 180.00 -I_ C_2 As3 X 1.0 -3 180.00 -H_ C_2 As3 X 1.0 -3 180.00 -H___A C_2 As3 X 1.0 -3 180.00 -H___b C_2 As3 X 1.0 -3 180.00 -C_11 C_2 As3 X 1.0 -3 180.00 -C_1 C_2 As3 X 1.0 -3 180.00 -N_1 C_2 As3 X 1.0 -3 180.00 -O_1 C_2 As3 X 1.0 -3 180.00 -B_3 C_R1 As3 X 1.0 -3 180.00 -B_2 C_R1 As3 X 1/2 -6 0.00 -C_34 C_R1 As3 X 1.0 -3 180.00 -C_33 C_R1 As3 X 1.0 -3 180.00 -C_32 C_R1 As3 X 1.0 -3 180.00 -C_31 C_R1 As3 X 1.0 -3 180.00 -C_3 C_R1 As3 X 1.0 -3 180.00 -C_22 C_R1 As3 X 1/2 -6 0.00 -C_21 C_R1 As3 X 1/2 -6 0.00 -C_2 C_R1 As3 X 1/2 -6 0.00 -C_R2 C_R1 As3 X 1/2 -6 0.00 -C_R1 C_R1 As3 X 1/2 -6 0.00 -C_R C_R1 As3 X 1/2 -6 0.00 -N_3 C_R1 As3 X 1.0 -3 180.00 -N_R C_R1 As3 X 1/2 -6 0.00 -N_2 C_R1 As3 X 1/2 -6 0.00 -O_3 C_R1 As3 X 1.0 -3 180.00 -O_R C_R1 As3 X 1/2 -6 0.00 -O_2 C_R1 As3 X 1/2 -6 0.00 -Al3 C_R1 As3 X 1.0 -3 180.00 -Si3 C_R1 As3 X 1.0 -3 180.00 -P_3 C_R1 As3 X 1.0 -3 180.00 -S_3 C_R1 As3 X 1.0 -3 180.00 -Ga3 C_R1 As3 X 1.0 -3 180.00 -Ge3 C_R1 As3 X 1.0 -3 180.00 -As3 C_R1 As3 X 1.0 -3 180.00 -Se3 C_R1 As3 X 1.0 -3 180.00 -In3 C_R1 As3 X 1.0 -3 180.00 -Sn3 C_R1 As3 X 1.0 -3 180.00 -Sb3 C_R1 As3 X 1.0 -3 180.00 -Te3 C_R1 As3 X 1.0 -3 180.00 -F_ C_R1 As3 X 1.0 -3 180.00 -Cl C_R1 As3 X 1.0 -3 180.00 -Br C_R1 As3 X 1.0 -3 180.00 -I_ C_R1 As3 X 1.0 -3 180.00 -H_ C_R1 As3 X 1.0 -3 180.00 -H___A C_R1 As3 X 1.0 -3 180.00 -H___b C_R1 As3 X 1.0 -3 180.00 -C_11 C_R1 As3 X 1.0 -3 180.00 -C_1 C_R1 As3 X 1.0 -3 180.00 -N_1 C_R1 As3 X 1.0 -3 180.00 -O_1 C_R1 As3 X 1.0 -3 180.00 -B_3 C_R As3 X 1.0 -3 180.00 -B_2 C_R As3 X 1/2 -6 0.00 -C_34 C_R As3 X 1.0 -3 180.00 -C_33 C_R As3 X 1.0 -3 180.00 -C_32 C_R As3 X 1.0 -3 180.00 -C_31 C_R As3 X 1.0 -3 180.00 -C_3 C_R As3 X 1.0 -3 180.00 -C_22 C_R As3 X 1/2 -6 0.00 -C_21 C_R As3 X 1/2 -6 0.00 -C_2 C_R As3 X 1/2 -6 0.00 -C_R2 C_R As3 X 1/2 -6 0.00 -C_R1 C_R As3 X 1/2 -6 0.00 -C_R C_R As3 X 1/2 -6 0.00 -N_3 C_R As3 X 1.0 -3 180.00 -N_R C_R As3 X 1/2 -6 0.00 -N_2 C_R As3 X 1/2 -6 0.00 -O_3 C_R As3 X 1.0 -3 180.00 -O_R C_R As3 X 1/2 -6 0.00 -O_2 C_R As3 X 1/2 -6 0.00 -Al3 C_R As3 X 1.0 -3 180.00 -Si3 C_R As3 X 1.0 -3 180.00 -P_3 C_R As3 X 1.0 -3 180.00 -S_3 C_R As3 X 1.0 -3 180.00 -Ga3 C_R As3 X 1.0 -3 180.00 -Ge3 C_R As3 X 1.0 -3 180.00 -As3 C_R As3 X 1.0 -3 180.00 -Se3 C_R As3 X 1.0 -3 180.00 -In3 C_R As3 X 1.0 -3 180.00 -Sn3 C_R As3 X 1.0 -3 180.00 -Sb3 C_R As3 X 1.0 -3 180.00 -Te3 C_R As3 X 1.0 -3 180.00 -F_ C_R As3 X 1.0 -3 180.00 -Cl C_R As3 X 1.0 -3 180.00 -Br C_R As3 X 1.0 -3 180.00 -I_ C_R As3 X 1.0 -3 180.00 -H_ C_R As3 X 1.0 -3 180.00 -H___A C_R As3 X 1.0 -3 180.00 -H___b C_R As3 X 1.0 -3 180.00 -C_11 C_R As3 X 1.0 -3 180.00 -C_1 C_R As3 X 1.0 -3 180.00 -N_1 C_R As3 X 1.0 -3 180.00 -O_1 C_R As3 X 1.0 -3 180.00 -X As3 N_3 X 1.0 -3 180.00 -B_3 N_R As3 X 1.0 -3 180.00 -B_2 N_R As3 X 1/2 -6 0.00 -C_34 N_R As3 X 1.0 -3 180.00 -C_33 N_R As3 X 1.0 -3 180.00 -C_32 N_R As3 X 1.0 -3 180.00 -C_31 N_R As3 X 1.0 -3 180.00 -C_3 N_R As3 X 1.0 -3 180.00 -C_22 N_R As3 X 1/2 -6 0.00 -C_21 N_R As3 X 1/2 -6 0.00 -C_2 N_R As3 X 1/2 -6 0.00 -C_R2 N_R As3 X 1/2 -6 0.00 -C_R1 N_R As3 X 1/2 -6 0.00 -C_R N_R As3 X 1/2 -6 0.00 -N_3 N_R As3 X 1.0 -3 180.00 -N_R N_R As3 X 1/2 -6 0.00 -N_2 N_R As3 X 1/2 -6 0.00 -O_3 N_R As3 X 1.0 -3 180.00 -O_R N_R As3 X 1/2 -6 0.00 -O_2 N_R As3 X 1/2 -6 0.00 -Al3 N_R As3 X 1.0 -3 180.00 -Si3 N_R As3 X 1.0 -3 180.00 -P_3 N_R As3 X 1.0 -3 180.00 -S_3 N_R As3 X 1.0 -3 180.00 -Ga3 N_R As3 X 1.0 -3 180.00 -Ge3 N_R As3 X 1.0 -3 180.00 -As3 N_R As3 X 1.0 -3 180.00 -Se3 N_R As3 X 1.0 -3 180.00 -In3 N_R As3 X 1.0 -3 180.00 -Sn3 N_R As3 X 1.0 -3 180.00 -Sb3 N_R As3 X 1.0 -3 180.00 -Te3 N_R As3 X 1.0 -3 180.00 -F_ N_R As3 X 1.0 -3 180.00 -Cl N_R As3 X 1.0 -3 180.00 -Br N_R As3 X 1.0 -3 180.00 -I_ N_R As3 X 1.0 -3 180.00 -H_ N_R As3 X 1.0 -3 180.00 -H___A N_R As3 X 1.0 -3 180.00 -H___b N_R As3 X 1.0 -3 180.00 -C_11 N_R As3 X 1.0 -3 180.00 -C_1 N_R As3 X 1.0 -3 180.00 -N_1 N_R As3 X 1.0 -3 180.00 -O_1 N_R As3 X 1.0 -3 180.00 -B_3 N_2 As3 X 1.0 -3 180.00 -B_2 N_2 As3 X 1/2 -6 0.00 -C_34 N_2 As3 X 1.0 -3 180.00 -C_33 N_2 As3 X 1.0 -3 180.00 -C_32 N_2 As3 X 1.0 -3 180.00 -C_31 N_2 As3 X 1.0 -3 180.00 -C_3 N_2 As3 X 1.0 -3 180.00 -C_22 N_2 As3 X 1/2 -6 0.00 -C_21 N_2 As3 X 1/2 -6 0.00 -C_2 N_2 As3 X 1/2 -6 0.00 -C_R2 N_2 As3 X 1/2 -6 0.00 -C_R1 N_2 As3 X 1/2 -6 0.00 -C_R N_2 As3 X 1/2 -6 0.00 -N_3 N_2 As3 X 1.0 -3 180.00 -N_R N_2 As3 X 1/2 -6 0.00 -N_2 N_2 As3 X 1/2 -6 0.00 -O_3 N_2 As3 X 1.0 -3 180.00 -O_R N_2 As3 X 1/2 -6 0.00 -O_2 N_2 As3 X 1/2 -6 0.00 -Al3 N_2 As3 X 1.0 -3 180.00 -Si3 N_2 As3 X 1.0 -3 180.00 -P_3 N_2 As3 X 1.0 -3 180.00 -S_3 N_2 As3 X 1.0 -3 180.00 -Ga3 N_2 As3 X 1.0 -3 180.00 -Ge3 N_2 As3 X 1.0 -3 180.00 -As3 N_2 As3 X 1.0 -3 180.00 -Se3 N_2 As3 X 1.0 -3 180.00 -In3 N_2 As3 X 1.0 -3 180.00 -Sn3 N_2 As3 X 1.0 -3 180.00 -Sb3 N_2 As3 X 1.0 -3 180.00 -Te3 N_2 As3 X 1.0 -3 180.00 -F_ N_2 As3 X 1.0 -3 180.00 -Cl N_2 As3 X 1.0 -3 180.00 -Br N_2 As3 X 1.0 -3 180.00 -I_ N_2 As3 X 1.0 -3 180.00 -H_ N_2 As3 X 1.0 -3 180.00 -H___A N_2 As3 X 1.0 -3 180.00 -H___b N_2 As3 X 1.0 -3 180.00 -C_11 N_2 As3 X 1.0 -3 180.00 -C_1 N_2 As3 X 1.0 -3 180.00 -N_1 N_2 As3 X 1.0 -3 180.00 -O_1 N_2 As3 X 1.0 -3 180.00 -X As3 O_3 X 1.0 -3 180.00 -B_3 O_R As3 X 1.0 -3 180.00 -B_2 O_R As3 X 1/2 -6 0.00 -C_34 O_R As3 X 1.0 -3 180.00 -C_33 O_R As3 X 1.0 -3 180.00 -C_32 O_R As3 X 1.0 -3 180.00 -C_31 O_R As3 X 1.0 -3 180.00 -C_3 O_R As3 X 1.0 -3 180.00 -C_22 O_R As3 X 1/2 -6 0.00 -C_21 O_R As3 X 1/2 -6 0.00 -C_2 O_R As3 X 1/2 -6 0.00 -C_R2 O_R As3 X 1/2 -6 0.00 -C_R1 O_R As3 X 1/2 -6 0.00 -C_R O_R As3 X 1/2 -6 0.00 -N_3 O_R As3 X 1.0 -3 180.00 -N_R O_R As3 X 1/2 -6 0.00 -N_2 O_R As3 X 1/2 -6 0.00 -O_3 O_R As3 X 1.0 -3 180.00 -O_R O_R As3 X 1/2 -6 0.00 -O_2 O_R As3 X 1/2 -6 0.00 -Al3 O_R As3 X 1.0 -3 180.00 -Si3 O_R As3 X 1.0 -3 180.00 -P_3 O_R As3 X 1.0 -3 180.00 -S_3 O_R As3 X 1.0 -3 180.00 -Ga3 O_R As3 X 1.0 -3 180.00 -Ge3 O_R As3 X 1.0 -3 180.00 -As3 O_R As3 X 1.0 -3 180.00 -Se3 O_R As3 X 1.0 -3 180.00 -In3 O_R As3 X 1.0 -3 180.00 -Sn3 O_R As3 X 1.0 -3 180.00 -Sb3 O_R As3 X 1.0 -3 180.00 -Te3 O_R As3 X 1.0 -3 180.00 -F_ O_R As3 X 1.0 -3 180.00 -Cl O_R As3 X 1.0 -3 180.00 -Br O_R As3 X 1.0 -3 180.00 -I_ O_R As3 X 1.0 -3 180.00 -H_ O_R As3 X 1.0 -3 180.00 -H___A O_R As3 X 1.0 -3 180.00 -H___b O_R As3 X 1.0 -3 180.00 -C_11 O_R As3 X 1.0 -3 180.00 -C_1 O_R As3 X 1.0 -3 180.00 -N_1 O_R As3 X 1.0 -3 180.00 -O_1 O_R As3 X 1.0 -3 180.00 -B_3 O_2 As3 X 1.0 -3 180.00 -B_2 O_2 As3 X 1/2 -6 0.00 -C_34 O_2 As3 X 1.0 -3 180.00 -C_33 O_2 As3 X 1.0 -3 180.00 -C_32 O_2 As3 X 1.0 -3 180.00 -C_31 O_2 As3 X 1.0 -3 180.00 -C_3 O_2 As3 X 1.0 -3 180.00 -C_22 O_2 As3 X 1/2 -6 0.00 -C_21 O_2 As3 X 1/2 -6 0.00 -C_2 O_2 As3 X 1/2 -6 0.00 -C_R2 O_2 As3 X 1/2 -6 0.00 -C_R1 O_2 As3 X 1/2 -6 0.00 -C_R O_2 As3 X 1/2 -6 0.00 -N_3 O_2 As3 X 1.0 -3 180.00 -N_R O_2 As3 X 1/2 -6 0.00 -N_2 O_2 As3 X 1/2 -6 0.00 -O_3 O_2 As3 X 1.0 -3 180.00 -O_R O_2 As3 X 1/2 -6 0.00 -O_2 O_2 As3 X 1/2 -6 0.00 -Al3 O_2 As3 X 1.0 -3 180.00 -Si3 O_2 As3 X 1.0 -3 180.00 -P_3 O_2 As3 X 1.0 -3 180.00 -S_3 O_2 As3 X 1.0 -3 180.00 -Ga3 O_2 As3 X 1.0 -3 180.00 -Ge3 O_2 As3 X 1.0 -3 180.00 -As3 O_2 As3 X 1.0 -3 180.00 -Se3 O_2 As3 X 1.0 -3 180.00 -In3 O_2 As3 X 1.0 -3 180.00 -Sn3 O_2 As3 X 1.0 -3 180.00 -Sb3 O_2 As3 X 1.0 -3 180.00 -Te3 O_2 As3 X 1.0 -3 180.00 -F_ O_2 As3 X 1.0 -3 180.00 -Cl O_2 As3 X 1.0 -3 180.00 -Br O_2 As3 X 1.0 -3 180.00 -I_ O_2 As3 X 1.0 -3 180.00 -H_ O_2 As3 X 1.0 -3 180.00 -H___A O_2 As3 X 1.0 -3 180.00 -H___b O_2 As3 X 1.0 -3 180.00 -C_11 O_2 As3 X 1.0 -3 180.00 -C_1 O_2 As3 X 1.0 -3 180.00 -N_1 O_2 As3 X 1.0 -3 180.00 -O_1 O_2 As3 X 1.0 -3 180.00 -X As3 Al3 X 1.0 -3 180.00 -X As3 Si3 X 1.0 -3 180.00 -X As3 P_3 X 1.0 -3 180.00 -X As3 S_3 X 1.0 -3 180.00 -X As3 Ga3 X 1.0 -3 180.00 -X As3 Ge3 X 1.0 -3 180.00 -X As3 As3 X 1.0 -3 180.00 -X Se3 B_3 X 1.0 -3 180.00 -X Se3 B_2 X 1.0 -2 0.00 -X Se3 C_31 X 1.0 -3 180.00 -X Se3 C_3 X 1.0 -3 180.00 -X Se3 C_21 X 1.0 -2 0.00 -X Se3 C_2 X 1.0 -2 0.00 -X Se3 C_R1 X 1.0 -2 0.00 -X Se3 C_R X 1.0 -2 0.00 -X Se3 N_3 X 1.0 -3 180.00 -X Se3 N_R X 1.0 -2 0.00 -X Se3 N_2 X 1.0 -2 0.00 -X Se3 O_3 X 1.0 -2 180.00 -X Se3 O_R X 1.0 -2 0.00 -X Se3 O_2 X 1.0 -2 0.00 -X Se3 Al3 X 1.0 -3 180.00 -X Se3 Si3 X 1.0 -3 180.00 -X Se3 P_3 X 1.0 -3 180.00 -X Se3 S_3 X 1.0 -2 180.00 -X Se3 Ga3 X 1.0 -3 180.00 -X Se3 Ge3 X 1.0 -3 180.00 -X Se3 As3 X 1.0 -3 180.00 -X Se3 Se3 X 1.0 -2 180.00 -X In3 B_3 X 1.0 -3 180.00 -B_3 B_2 In3 X 1.0 -3 180.00 -B_2 B_2 In3 X 1/2 -6 0.00 -C_34 B_2 In3 X 1.0 -3 180.00 -C_33 B_2 In3 X 1.0 -3 180.00 -C_32 B_2 In3 X 1.0 -3 180.00 -C_31 B_2 In3 X 1.0 -3 180.00 -C_3 B_2 In3 X 1.0 -3 180.00 -C_22 B_2 In3 X 1/2 -6 0.00 -C_21 B_2 In3 X 1/2 -6 0.00 -C_2 B_2 In3 X 1/2 -6 0.00 -C_R2 B_2 In3 X 1/2 -6 0.00 -C_R1 B_2 In3 X 1/2 -6 0.00 -C_R B_2 In3 X 1/2 -6 0.00 -N_3 B_2 In3 X 1.0 -3 180.00 -N_R B_2 In3 X 1/2 -6 0.00 -N_2 B_2 In3 X 1/2 -6 0.00 -O_3 B_2 In3 X 1.0 -3 180.00 -O_R B_2 In3 X 1/2 -6 0.00 -O_2 B_2 In3 X 1/2 -6 0.00 -Al3 B_2 In3 X 1.0 -3 180.00 -Si3 B_2 In3 X 1.0 -3 180.00 -P_3 B_2 In3 X 1.0 -3 180.00 -S_3 B_2 In3 X 1.0 -3 180.00 -Ga3 B_2 In3 X 1.0 -3 180.00 -Ge3 B_2 In3 X 1.0 -3 180.00 -As3 B_2 In3 X 1.0 -3 180.00 -Se3 B_2 In3 X 1.0 -3 180.00 -In3 B_2 In3 X 1.0 -3 180.00 -Sn3 B_2 In3 X 1.0 -3 180.00 -Sb3 B_2 In3 X 1.0 -3 180.00 -Te3 B_2 In3 X 1.0 -3 180.00 -F_ B_2 In3 X 1.0 -3 180.00 -Cl B_2 In3 X 1.0 -3 180.00 -Br B_2 In3 X 1.0 -3 180.00 -I_ B_2 In3 X 1.0 -3 180.00 -H_ B_2 In3 X 1.0 -3 180.00 -H___A B_2 In3 X 1.0 -3 180.00 -H___b B_2 In3 X 1.0 -3 180.00 -C_11 B_2 In3 X 1.0 -3 180.00 -C_1 B_2 In3 X 1.0 -3 180.00 -N_1 B_2 In3 X 1.0 -3 180.00 -O_1 B_2 In3 X 1.0 -3 180.00 -X In3 C_31 X 1.0 -3 180.00 -X In3 C_3 X 1.0 -3 180.00 -B_3 C_21 In3 X 1.0 -3 180.00 -B_2 C_21 In3 X 1/2 -6 0.00 -C_34 C_21 In3 X 1.0 -3 180.00 -C_33 C_21 In3 X 1.0 -3 180.00 -C_32 C_21 In3 X 1.0 -3 180.00 -C_31 C_21 In3 X 1.0 -3 180.00 -C_3 C_21 In3 X 1.0 -3 180.00 -C_22 C_21 In3 X 1/2 -6 0.00 -C_21 C_21 In3 X 1/2 -6 0.00 -C_2 C_21 In3 X 1/2 -6 0.00 -C_R2 C_21 In3 X 1/2 -6 0.00 -C_R1 C_21 In3 X 1/2 -6 0.00 -C_R C_21 In3 X 1/2 -6 0.00 -N_3 C_21 In3 X 1.0 -3 180.00 -N_R C_21 In3 X 1/2 -6 0.00 -N_2 C_21 In3 X 1/2 -6 0.00 -O_3 C_21 In3 X 1.0 -3 180.00 -O_R C_21 In3 X 1/2 -6 0.00 -O_2 C_21 In3 X 1/2 -6 0.00 -Al3 C_21 In3 X 1.0 -3 180.00 -Si3 C_21 In3 X 1.0 -3 180.00 -P_3 C_21 In3 X 1.0 -3 180.00 -S_3 C_21 In3 X 1.0 -3 180.00 -Ga3 C_21 In3 X 1.0 -3 180.00 -Ge3 C_21 In3 X 1.0 -3 180.00 -As3 C_21 In3 X 1.0 -3 180.00 -Se3 C_21 In3 X 1.0 -3 180.00 -In3 C_21 In3 X 1.0 -3 180.00 -Sn3 C_21 In3 X 1.0 -3 180.00 -Sb3 C_21 In3 X 1.0 -3 180.00 -Te3 C_21 In3 X 1.0 -3 180.00 -F_ C_21 In3 X 1.0 -3 180.00 -Cl C_21 In3 X 1.0 -3 180.00 -Br C_21 In3 X 1.0 -3 180.00 -I_ C_21 In3 X 1.0 -3 180.00 -H_ C_21 In3 X 1.0 -3 180.00 -H___A C_21 In3 X 1.0 -3 180.00 -H___b C_21 In3 X 1.0 -3 180.00 -C_11 C_21 In3 X 1.0 -3 180.00 -C_1 C_21 In3 X 1.0 -3 180.00 -N_1 C_21 In3 X 1.0 -3 180.00 -O_1 C_21 In3 X 1.0 -3 180.00 -B_3 C_2 In3 X 1.0 -3 180.00 -B_2 C_2 In3 X 1/2 -6 0.00 -C_34 C_2 In3 X 1.0 -3 180.00 -C_33 C_2 In3 X 1.0 -3 180.00 -C_32 C_2 In3 X 1.0 -3 180.00 -C_31 C_2 In3 X 1.0 -3 180.00 -C_3 C_2 In3 X 1.0 -3 180.00 -C_22 C_2 In3 X 1/2 -6 0.00 -C_21 C_2 In3 X 1/2 -6 0.00 -C_2 C_2 In3 X 1/2 -6 0.00 -C_R2 C_2 In3 X 1/2 -6 0.00 -C_R1 C_2 In3 X 1/2 -6 0.00 -C_R C_2 In3 X 1/2 -6 0.00 -N_3 C_2 In3 X 1.0 -3 180.00 -N_R C_2 In3 X 1/2 -6 0.00 -N_2 C_2 In3 X 1/2 -6 0.00 -O_3 C_2 In3 X 1.0 -3 180.00 -O_R C_2 In3 X 1/2 -6 0.00 -O_2 C_2 In3 X 1/2 -6 0.00 -Al3 C_2 In3 X 1.0 -3 180.00 -Si3 C_2 In3 X 1.0 -3 180.00 -P_3 C_2 In3 X 1.0 -3 180.00 -S_3 C_2 In3 X 1.0 -3 180.00 -Ga3 C_2 In3 X 1.0 -3 180.00 -Ge3 C_2 In3 X 1.0 -3 180.00 -As3 C_2 In3 X 1.0 -3 180.00 -Se3 C_2 In3 X 1.0 -3 180.00 -In3 C_2 In3 X 1.0 -3 180.00 -Sn3 C_2 In3 X 1.0 -3 180.00 -Sb3 C_2 In3 X 1.0 -3 180.00 -Te3 C_2 In3 X 1.0 -3 180.00 -F_ C_2 In3 X 1.0 -3 180.00 -Cl C_2 In3 X 1.0 -3 180.00 -Br C_2 In3 X 1.0 -3 180.00 -I_ C_2 In3 X 1.0 -3 180.00 -H_ C_2 In3 X 1.0 -3 180.00 -H___A C_2 In3 X 1.0 -3 180.00 -H___b C_2 In3 X 1.0 -3 180.00 -C_11 C_2 In3 X 1.0 -3 180.00 -C_1 C_2 In3 X 1.0 -3 180.00 -N_1 C_2 In3 X 1.0 -3 180.00 -O_1 C_2 In3 X 1.0 -3 180.00 -B_3 C_R1 In3 X 1.0 -3 180.00 -B_2 C_R1 In3 X 1/2 -6 0.00 -C_34 C_R1 In3 X 1.0 -3 180.00 -C_33 C_R1 In3 X 1.0 -3 180.00 -C_32 C_R1 In3 X 1.0 -3 180.00 -C_31 C_R1 In3 X 1.0 -3 180.00 -C_3 C_R1 In3 X 1.0 -3 180.00 -C_22 C_R1 In3 X 1/2 -6 0.00 -C_21 C_R1 In3 X 1/2 -6 0.00 -C_2 C_R1 In3 X 1/2 -6 0.00 -C_R2 C_R1 In3 X 1/2 -6 0.00 -C_R1 C_R1 In3 X 1/2 -6 0.00 -C_R C_R1 In3 X 1/2 -6 0.00 -N_3 C_R1 In3 X 1.0 -3 180.00 -N_R C_R1 In3 X 1/2 -6 0.00 -N_2 C_R1 In3 X 1/2 -6 0.00 -O_3 C_R1 In3 X 1.0 -3 180.00 -O_R C_R1 In3 X 1/2 -6 0.00 -O_2 C_R1 In3 X 1/2 -6 0.00 -Al3 C_R1 In3 X 1.0 -3 180.00 -Si3 C_R1 In3 X 1.0 -3 180.00 -P_3 C_R1 In3 X 1.0 -3 180.00 -S_3 C_R1 In3 X 1.0 -3 180.00 -Ga3 C_R1 In3 X 1.0 -3 180.00 -Ge3 C_R1 In3 X 1.0 -3 180.00 -As3 C_R1 In3 X 1.0 -3 180.00 -Se3 C_R1 In3 X 1.0 -3 180.00 -In3 C_R1 In3 X 1.0 -3 180.00 -Sn3 C_R1 In3 X 1.0 -3 180.00 -Sb3 C_R1 In3 X 1.0 -3 180.00 -Te3 C_R1 In3 X 1.0 -3 180.00 -F_ C_R1 In3 X 1.0 -3 180.00 -Cl C_R1 In3 X 1.0 -3 180.00 -Br C_R1 In3 X 1.0 -3 180.00 -I_ C_R1 In3 X 1.0 -3 180.00 -H_ C_R1 In3 X 1.0 -3 180.00 -H___A C_R1 In3 X 1.0 -3 180.00 -H___b C_R1 In3 X 1.0 -3 180.00 -C_11 C_R1 In3 X 1.0 -3 180.00 -C_1 C_R1 In3 X 1.0 -3 180.00 -N_1 C_R1 In3 X 1.0 -3 180.00 -O_1 C_R1 In3 X 1.0 -3 180.00 -B_3 C_R In3 X 1.0 -3 180.00 -B_2 C_R In3 X 1/2 -6 0.00 -C_34 C_R In3 X 1.0 -3 180.00 -C_33 C_R In3 X 1.0 -3 180.00 -C_32 C_R In3 X 1.0 -3 180.00 -C_31 C_R In3 X 1.0 -3 180.00 -C_3 C_R In3 X 1.0 -3 180.00 -C_22 C_R In3 X 1/2 -6 0.00 -C_21 C_R In3 X 1/2 -6 0.00 -C_2 C_R In3 X 1/2 -6 0.00 -C_R2 C_R In3 X 1/2 -6 0.00 -C_R1 C_R In3 X 1/2 -6 0.00 -C_R C_R In3 X 1/2 -6 0.00 -N_3 C_R In3 X 1.0 -3 180.00 -N_R C_R In3 X 1/2 -6 0.00 -N_2 C_R In3 X 1/2 -6 0.00 -O_3 C_R In3 X 1.0 -3 180.00 -O_R C_R In3 X 1/2 -6 0.00 -O_2 C_R In3 X 1/2 -6 0.00 -Al3 C_R In3 X 1.0 -3 180.00 -Si3 C_R In3 X 1.0 -3 180.00 -P_3 C_R In3 X 1.0 -3 180.00 -S_3 C_R In3 X 1.0 -3 180.00 -Ga3 C_R In3 X 1.0 -3 180.00 -Ge3 C_R In3 X 1.0 -3 180.00 -As3 C_R In3 X 1.0 -3 180.00 -Se3 C_R In3 X 1.0 -3 180.00 -In3 C_R In3 X 1.0 -3 180.00 -Sn3 C_R In3 X 1.0 -3 180.00 -Sb3 C_R In3 X 1.0 -3 180.00 -Te3 C_R In3 X 1.0 -3 180.00 -F_ C_R In3 X 1.0 -3 180.00 -Cl C_R In3 X 1.0 -3 180.00 -Br C_R In3 X 1.0 -3 180.00 -I_ C_R In3 X 1.0 -3 180.00 -H_ C_R In3 X 1.0 -3 180.00 -H___A C_R In3 X 1.0 -3 180.00 -H___b C_R In3 X 1.0 -3 180.00 -C_11 C_R In3 X 1.0 -3 180.00 -C_1 C_R In3 X 1.0 -3 180.00 -N_1 C_R In3 X 1.0 -3 180.00 -O_1 C_R In3 X 1.0 -3 180.00 -X In3 N_3 X 1.0 -3 180.00 -B_3 N_R In3 X 1.0 -3 180.00 -B_2 N_R In3 X 1/2 -6 0.00 -C_34 N_R In3 X 1.0 -3 180.00 -C_33 N_R In3 X 1.0 -3 180.00 -C_32 N_R In3 X 1.0 -3 180.00 -C_31 N_R In3 X 1.0 -3 180.00 -C_3 N_R In3 X 1.0 -3 180.00 -C_22 N_R In3 X 1/2 -6 0.00 -C_21 N_R In3 X 1/2 -6 0.00 -C_2 N_R In3 X 1/2 -6 0.00 -C_R2 N_R In3 X 1/2 -6 0.00 -C_R1 N_R In3 X 1/2 -6 0.00 -C_R N_R In3 X 1/2 -6 0.00 -N_3 N_R In3 X 1.0 -3 180.00 -N_R N_R In3 X 1/2 -6 0.00 -N_2 N_R In3 X 1/2 -6 0.00 -O_3 N_R In3 X 1.0 -3 180.00 -O_R N_R In3 X 1/2 -6 0.00 -O_2 N_R In3 X 1/2 -6 0.00 -Al3 N_R In3 X 1.0 -3 180.00 -Si3 N_R In3 X 1.0 -3 180.00 -P_3 N_R In3 X 1.0 -3 180.00 -S_3 N_R In3 X 1.0 -3 180.00 -Ga3 N_R In3 X 1.0 -3 180.00 -Ge3 N_R In3 X 1.0 -3 180.00 -As3 N_R In3 X 1.0 -3 180.00 -Se3 N_R In3 X 1.0 -3 180.00 -In3 N_R In3 X 1.0 -3 180.00 -Sn3 N_R In3 X 1.0 -3 180.00 -Sb3 N_R In3 X 1.0 -3 180.00 -Te3 N_R In3 X 1.0 -3 180.00 -F_ N_R In3 X 1.0 -3 180.00 -Cl N_R In3 X 1.0 -3 180.00 -Br N_R In3 X 1.0 -3 180.00 -I_ N_R In3 X 1.0 -3 180.00 -H_ N_R In3 X 1.0 -3 180.00 -H___A N_R In3 X 1.0 -3 180.00 -H___b N_R In3 X 1.0 -3 180.00 -C_11 N_R In3 X 1.0 -3 180.00 -C_1 N_R In3 X 1.0 -3 180.00 -N_1 N_R In3 X 1.0 -3 180.00 -O_1 N_R In3 X 1.0 -3 180.00 -B_3 N_2 In3 X 1.0 -3 180.00 -B_2 N_2 In3 X 1/2 -6 0.00 -C_34 N_2 In3 X 1.0 -3 180.00 -C_33 N_2 In3 X 1.0 -3 180.00 -C_32 N_2 In3 X 1.0 -3 180.00 -C_31 N_2 In3 X 1.0 -3 180.00 -C_3 N_2 In3 X 1.0 -3 180.00 -C_22 N_2 In3 X 1/2 -6 0.00 -C_21 N_2 In3 X 1/2 -6 0.00 -C_2 N_2 In3 X 1/2 -6 0.00 -C_R2 N_2 In3 X 1/2 -6 0.00 -C_R1 N_2 In3 X 1/2 -6 0.00 -C_R N_2 In3 X 1/2 -6 0.00 -N_3 N_2 In3 X 1.0 -3 180.00 -N_R N_2 In3 X 1/2 -6 0.00 -N_2 N_2 In3 X 1/2 -6 0.00 -O_3 N_2 In3 X 1.0 -3 180.00 -O_R N_2 In3 X 1/2 -6 0.00 -O_2 N_2 In3 X 1/2 -6 0.00 -Al3 N_2 In3 X 1.0 -3 180.00 -Si3 N_2 In3 X 1.0 -3 180.00 -P_3 N_2 In3 X 1.0 -3 180.00 -S_3 N_2 In3 X 1.0 -3 180.00 -Ga3 N_2 In3 X 1.0 -3 180.00 -Ge3 N_2 In3 X 1.0 -3 180.00 -As3 N_2 In3 X 1.0 -3 180.00 -Se3 N_2 In3 X 1.0 -3 180.00 -In3 N_2 In3 X 1.0 -3 180.00 -Sn3 N_2 In3 X 1.0 -3 180.00 -Sb3 N_2 In3 X 1.0 -3 180.00 -Te3 N_2 In3 X 1.0 -3 180.00 -F_ N_2 In3 X 1.0 -3 180.00 -Cl N_2 In3 X 1.0 -3 180.00 -Br N_2 In3 X 1.0 -3 180.00 -I_ N_2 In3 X 1.0 -3 180.00 -H_ N_2 In3 X 1.0 -3 180.00 -H___A N_2 In3 X 1.0 -3 180.00 -H___b N_2 In3 X 1.0 -3 180.00 -C_11 N_2 In3 X 1.0 -3 180.00 -C_1 N_2 In3 X 1.0 -3 180.00 -N_1 N_2 In3 X 1.0 -3 180.00 -O_1 N_2 In3 X 1.0 -3 180.00 -X In3 O_3 X 1.0 -3 180.00 -B_3 O_R In3 X 1.0 -3 180.00 -B_2 O_R In3 X 1/2 -6 0.00 -C_34 O_R In3 X 1.0 -3 180.00 -C_33 O_R In3 X 1.0 -3 180.00 -C_32 O_R In3 X 1.0 -3 180.00 -C_31 O_R In3 X 1.0 -3 180.00 -C_3 O_R In3 X 1.0 -3 180.00 -C_22 O_R In3 X 1/2 -6 0.00 -C_21 O_R In3 X 1/2 -6 0.00 -C_2 O_R In3 X 1/2 -6 0.00 -C_R2 O_R In3 X 1/2 -6 0.00 -C_R1 O_R In3 X 1/2 -6 0.00 -C_R O_R In3 X 1/2 -6 0.00 -N_3 O_R In3 X 1.0 -3 180.00 -N_R O_R In3 X 1/2 -6 0.00 -N_2 O_R In3 X 1/2 -6 0.00 -O_3 O_R In3 X 1.0 -3 180.00 -O_R O_R In3 X 1/2 -6 0.00 -O_2 O_R In3 X 1/2 -6 0.00 -Al3 O_R In3 X 1.0 -3 180.00 -Si3 O_R In3 X 1.0 -3 180.00 -P_3 O_R In3 X 1.0 -3 180.00 -S_3 O_R In3 X 1.0 -3 180.00 -Ga3 O_R In3 X 1.0 -3 180.00 -Ge3 O_R In3 X 1.0 -3 180.00 -As3 O_R In3 X 1.0 -3 180.00 -Se3 O_R In3 X 1.0 -3 180.00 -In3 O_R In3 X 1.0 -3 180.00 -Sn3 O_R In3 X 1.0 -3 180.00 -Sb3 O_R In3 X 1.0 -3 180.00 -Te3 O_R In3 X 1.0 -3 180.00 -F_ O_R In3 X 1.0 -3 180.00 -Cl O_R In3 X 1.0 -3 180.00 -Br O_R In3 X 1.0 -3 180.00 -I_ O_R In3 X 1.0 -3 180.00 -H_ O_R In3 X 1.0 -3 180.00 -H___A O_R In3 X 1.0 -3 180.00 -H___b O_R In3 X 1.0 -3 180.00 -C_11 O_R In3 X 1.0 -3 180.00 -C_1 O_R In3 X 1.0 -3 180.00 -N_1 O_R In3 X 1.0 -3 180.00 -O_1 O_R In3 X 1.0 -3 180.00 -B_3 O_2 In3 X 1.0 -3 180.00 -B_2 O_2 In3 X 1/2 -6 0.00 -C_34 O_2 In3 X 1.0 -3 180.00 -C_33 O_2 In3 X 1.0 -3 180.00 -C_32 O_2 In3 X 1.0 -3 180.00 -C_31 O_2 In3 X 1.0 -3 180.00 -C_3 O_2 In3 X 1.0 -3 180.00 -C_22 O_2 In3 X 1/2 -6 0.00 -C_21 O_2 In3 X 1/2 -6 0.00 -C_2 O_2 In3 X 1/2 -6 0.00 -C_R2 O_2 In3 X 1/2 -6 0.00 -C_R1 O_2 In3 X 1/2 -6 0.00 -C_R O_2 In3 X 1/2 -6 0.00 -N_3 O_2 In3 X 1.0 -3 180.00 -N_R O_2 In3 X 1/2 -6 0.00 -N_2 O_2 In3 X 1/2 -6 0.00 -O_3 O_2 In3 X 1.0 -3 180.00 -O_R O_2 In3 X 1/2 -6 0.00 -O_2 O_2 In3 X 1/2 -6 0.00 -Al3 O_2 In3 X 1.0 -3 180.00 -Si3 O_2 In3 X 1.0 -3 180.00 -P_3 O_2 In3 X 1.0 -3 180.00 -S_3 O_2 In3 X 1.0 -3 180.00 -Ga3 O_2 In3 X 1.0 -3 180.00 -Ge3 O_2 In3 X 1.0 -3 180.00 -As3 O_2 In3 X 1.0 -3 180.00 -Se3 O_2 In3 X 1.0 -3 180.00 -In3 O_2 In3 X 1.0 -3 180.00 -Sn3 O_2 In3 X 1.0 -3 180.00 -Sb3 O_2 In3 X 1.0 -3 180.00 -Te3 O_2 In3 X 1.0 -3 180.00 -F_ O_2 In3 X 1.0 -3 180.00 -Cl O_2 In3 X 1.0 -3 180.00 -Br O_2 In3 X 1.0 -3 180.00 -I_ O_2 In3 X 1.0 -3 180.00 -H_ O_2 In3 X 1.0 -3 180.00 -H___A O_2 In3 X 1.0 -3 180.00 -H___b O_2 In3 X 1.0 -3 180.00 -C_11 O_2 In3 X 1.0 -3 180.00 -C_1 O_2 In3 X 1.0 -3 180.00 -N_1 O_2 In3 X 1.0 -3 180.00 -O_1 O_2 In3 X 1.0 -3 180.00 -X In3 Al3 X 1.0 -3 180.00 -X In3 Si3 X 1.0 -3 180.00 -X In3 P_3 X 1.0 -3 180.00 -X In3 S_3 X 1.0 -3 180.00 -X In3 Ga3 X 1.0 -3 180.00 -X In3 Ge3 X 1.0 -3 180.00 -X In3 As3 X 1.0 -3 180.00 -X In3 Se3 X 1.0 -3 180.00 -X In3 In3 X 1.0 -3 180.00 -X Sn3 B_3 X 1.0 -3 180.00 -B_3 B_2 Sn3 X 1.0 -3 180.00 -B_2 B_2 Sn3 X 1/2 -6 0.00 -C_34 B_2 Sn3 X 1.0 -3 180.00 -C_33 B_2 Sn3 X 1.0 -3 180.00 -C_32 B_2 Sn3 X 1.0 -3 180.00 -C_31 B_2 Sn3 X 1.0 -3 180.00 -C_3 B_2 Sn3 X 1.0 -3 180.00 -C_22 B_2 Sn3 X 1/2 -6 0.00 -C_21 B_2 Sn3 X 1/2 -6 0.00 -C_2 B_2 Sn3 X 1/2 -6 0.00 -C_R2 B_2 Sn3 X 1/2 -6 0.00 -C_R1 B_2 Sn3 X 1/2 -6 0.00 -C_R B_2 Sn3 X 1/2 -6 0.00 -N_3 B_2 Sn3 X 1.0 -3 180.00 -N_R B_2 Sn3 X 1/2 -6 0.00 -N_2 B_2 Sn3 X 1/2 -6 0.00 -O_3 B_2 Sn3 X 1.0 -3 180.00 -O_R B_2 Sn3 X 1/2 -6 0.00 -O_2 B_2 Sn3 X 1/2 -6 0.00 -Al3 B_2 Sn3 X 1.0 -3 180.00 -Si3 B_2 Sn3 X 1.0 -3 180.00 -P_3 B_2 Sn3 X 1.0 -3 180.00 -S_3 B_2 Sn3 X 1.0 -3 180.00 -Ga3 B_2 Sn3 X 1.0 -3 180.00 -Ge3 B_2 Sn3 X 1.0 -3 180.00 -As3 B_2 Sn3 X 1.0 -3 180.00 -Se3 B_2 Sn3 X 1.0 -3 180.00 -In3 B_2 Sn3 X 1.0 -3 180.00 -Sn3 B_2 Sn3 X 1.0 -3 180.00 -Sb3 B_2 Sn3 X 1.0 -3 180.00 -Te3 B_2 Sn3 X 1.0 -3 180.00 -F_ B_2 Sn3 X 1.0 -3 180.00 -Cl B_2 Sn3 X 1.0 -3 180.00 -Br B_2 Sn3 X 1.0 -3 180.00 -I_ B_2 Sn3 X 1.0 -3 180.00 -H_ B_2 Sn3 X 1.0 -3 180.00 -H___A B_2 Sn3 X 1.0 -3 180.00 -H___b B_2 Sn3 X 1.0 -3 180.00 -C_11 B_2 Sn3 X 1.0 -3 180.00 -C_1 B_2 Sn3 X 1.0 -3 180.00 -N_1 B_2 Sn3 X 1.0 -3 180.00 -O_1 B_2 Sn3 X 1.0 -3 180.00 -X Sn3 C_31 X 1.0 -3 180.00 -X Sn3 C_3 X 1.0 -3 180.00 -B_3 C_21 Sn3 X 1.0 -3 180.00 -B_2 C_21 Sn3 X 1/2 -6 0.00 -C_34 C_21 Sn3 X 1.0 -3 180.00 -C_33 C_21 Sn3 X 1.0 -3 180.00 -C_32 C_21 Sn3 X 1.0 -3 180.00 -C_31 C_21 Sn3 X 1.0 -3 180.00 -C_3 C_21 Sn3 X 1.0 -3 180.00 -C_22 C_21 Sn3 X 1/2 -6 0.00 -C_21 C_21 Sn3 X 1/2 -6 0.00 -C_2 C_21 Sn3 X 1/2 -6 0.00 -C_R2 C_21 Sn3 X 1/2 -6 0.00 -C_R1 C_21 Sn3 X 1/2 -6 0.00 -C_R C_21 Sn3 X 1/2 -6 0.00 -N_3 C_21 Sn3 X 1.0 -3 180.00 -N_R C_21 Sn3 X 1/2 -6 0.00 -N_2 C_21 Sn3 X 1/2 -6 0.00 -O_3 C_21 Sn3 X 1.0 -3 180.00 -O_R C_21 Sn3 X 1/2 -6 0.00 -O_2 C_21 Sn3 X 1/2 -6 0.00 -Al3 C_21 Sn3 X 1.0 -3 180.00 -Si3 C_21 Sn3 X 1.0 -3 180.00 -P_3 C_21 Sn3 X 1.0 -3 180.00 -S_3 C_21 Sn3 X 1.0 -3 180.00 -Ga3 C_21 Sn3 X 1.0 -3 180.00 -Ge3 C_21 Sn3 X 1.0 -3 180.00 -As3 C_21 Sn3 X 1.0 -3 180.00 -Se3 C_21 Sn3 X 1.0 -3 180.00 -In3 C_21 Sn3 X 1.0 -3 180.00 -Sn3 C_21 Sn3 X 1.0 -3 180.00 -Sb3 C_21 Sn3 X 1.0 -3 180.00 -Te3 C_21 Sn3 X 1.0 -3 180.00 -F_ C_21 Sn3 X 1.0 -3 180.00 -Cl C_21 Sn3 X 1.0 -3 180.00 -Br C_21 Sn3 X 1.0 -3 180.00 -I_ C_21 Sn3 X 1.0 -3 180.00 -H_ C_21 Sn3 X 1.0 -3 180.00 -H___A C_21 Sn3 X 1.0 -3 180.00 -H___b C_21 Sn3 X 1.0 -3 180.00 -C_11 C_21 Sn3 X 1.0 -3 180.00 -C_1 C_21 Sn3 X 1.0 -3 180.00 -N_1 C_21 Sn3 X 1.0 -3 180.00 -O_1 C_21 Sn3 X 1.0 -3 180.00 -B_3 C_2 Sn3 X 1.0 -3 180.00 -B_2 C_2 Sn3 X 1/2 -6 0.00 -C_34 C_2 Sn3 X 1.0 -3 180.00 -C_33 C_2 Sn3 X 1.0 -3 180.00 -C_32 C_2 Sn3 X 1.0 -3 180.00 -C_31 C_2 Sn3 X 1.0 -3 180.00 -C_3 C_2 Sn3 X 1.0 -3 180.00 -C_22 C_2 Sn3 X 1/2 -6 0.00 -C_21 C_2 Sn3 X 1/2 -6 0.00 -C_2 C_2 Sn3 X 1/2 -6 0.00 -C_R2 C_2 Sn3 X 1/2 -6 0.00 -C_R1 C_2 Sn3 X 1/2 -6 0.00 -C_R C_2 Sn3 X 1/2 -6 0.00 -N_3 C_2 Sn3 X 1.0 -3 180.00 -N_R C_2 Sn3 X 1/2 -6 0.00 -N_2 C_2 Sn3 X 1/2 -6 0.00 -O_3 C_2 Sn3 X 1.0 -3 180.00 -O_R C_2 Sn3 X 1/2 -6 0.00 -O_2 C_2 Sn3 X 1/2 -6 0.00 -Al3 C_2 Sn3 X 1.0 -3 180.00 -Si3 C_2 Sn3 X 1.0 -3 180.00 -P_3 C_2 Sn3 X 1.0 -3 180.00 -S_3 C_2 Sn3 X 1.0 -3 180.00 -Ga3 C_2 Sn3 X 1.0 -3 180.00 -Ge3 C_2 Sn3 X 1.0 -3 180.00 -As3 C_2 Sn3 X 1.0 -3 180.00 -Se3 C_2 Sn3 X 1.0 -3 180.00 -In3 C_2 Sn3 X 1.0 -3 180.00 -Sn3 C_2 Sn3 X 1.0 -3 180.00 -Sb3 C_2 Sn3 X 1.0 -3 180.00 -Te3 C_2 Sn3 X 1.0 -3 180.00 -F_ C_2 Sn3 X 1.0 -3 180.00 -Cl C_2 Sn3 X 1.0 -3 180.00 -Br C_2 Sn3 X 1.0 -3 180.00 -I_ C_2 Sn3 X 1.0 -3 180.00 -H_ C_2 Sn3 X 1.0 -3 180.00 -H___A C_2 Sn3 X 1.0 -3 180.00 -H___b C_2 Sn3 X 1.0 -3 180.00 -C_11 C_2 Sn3 X 1.0 -3 180.00 -C_1 C_2 Sn3 X 1.0 -3 180.00 -N_1 C_2 Sn3 X 1.0 -3 180.00 -O_1 C_2 Sn3 X 1.0 -3 180.00 -B_3 C_R1 Sn3 X 1.0 -3 180.00 -B_2 C_R1 Sn3 X 1/2 -6 0.00 -C_34 C_R1 Sn3 X 1.0 -3 180.00 -C_33 C_R1 Sn3 X 1.0 -3 180.00 -C_32 C_R1 Sn3 X 1.0 -3 180.00 -C_31 C_R1 Sn3 X 1.0 -3 180.00 -C_3 C_R1 Sn3 X 1.0 -3 180.00 -C_22 C_R1 Sn3 X 1/2 -6 0.00 -C_21 C_R1 Sn3 X 1/2 -6 0.00 -C_2 C_R1 Sn3 X 1/2 -6 0.00 -C_R2 C_R1 Sn3 X 1/2 -6 0.00 -C_R1 C_R1 Sn3 X 1/2 -6 0.00 -C_R C_R1 Sn3 X 1/2 -6 0.00 -N_3 C_R1 Sn3 X 1.0 -3 180.00 -N_R C_R1 Sn3 X 1/2 -6 0.00 -N_2 C_R1 Sn3 X 1/2 -6 0.00 -O_3 C_R1 Sn3 X 1.0 -3 180.00 -O_R C_R1 Sn3 X 1/2 -6 0.00 -O_2 C_R1 Sn3 X 1/2 -6 0.00 -Al3 C_R1 Sn3 X 1.0 -3 180.00 -Si3 C_R1 Sn3 X 1.0 -3 180.00 -P_3 C_R1 Sn3 X 1.0 -3 180.00 -S_3 C_R1 Sn3 X 1.0 -3 180.00 -Ga3 C_R1 Sn3 X 1.0 -3 180.00 -Ge3 C_R1 Sn3 X 1.0 -3 180.00 -As3 C_R1 Sn3 X 1.0 -3 180.00 -Se3 C_R1 Sn3 X 1.0 -3 180.00 -In3 C_R1 Sn3 X 1.0 -3 180.00 -Sn3 C_R1 Sn3 X 1.0 -3 180.00 -Sb3 C_R1 Sn3 X 1.0 -3 180.00 -Te3 C_R1 Sn3 X 1.0 -3 180.00 -F_ C_R1 Sn3 X 1.0 -3 180.00 -Cl C_R1 Sn3 X 1.0 -3 180.00 -Br C_R1 Sn3 X 1.0 -3 180.00 -I_ C_R1 Sn3 X 1.0 -3 180.00 -H_ C_R1 Sn3 X 1.0 -3 180.00 -H___A C_R1 Sn3 X 1.0 -3 180.00 -H___b C_R1 Sn3 X 1.0 -3 180.00 -C_11 C_R1 Sn3 X 1.0 -3 180.00 -C_1 C_R1 Sn3 X 1.0 -3 180.00 -N_1 C_R1 Sn3 X 1.0 -3 180.00 -O_1 C_R1 Sn3 X 1.0 -3 180.00 -B_3 C_R Sn3 X 1.0 -3 180.00 -B_2 C_R Sn3 X 1/2 -6 0.00 -C_34 C_R Sn3 X 1.0 -3 180.00 -C_33 C_R Sn3 X 1.0 -3 180.00 -C_32 C_R Sn3 X 1.0 -3 180.00 -C_31 C_R Sn3 X 1.0 -3 180.00 -C_3 C_R Sn3 X 1.0 -3 180.00 -C_22 C_R Sn3 X 1/2 -6 0.00 -C_21 C_R Sn3 X 1/2 -6 0.00 -C_2 C_R Sn3 X 1/2 -6 0.00 -C_R2 C_R Sn3 X 1/2 -6 0.00 -C_R1 C_R Sn3 X 1/2 -6 0.00 -C_R C_R Sn3 X 1/2 -6 0.00 -N_3 C_R Sn3 X 1.0 -3 180.00 -N_R C_R Sn3 X 1/2 -6 0.00 -N_2 C_R Sn3 X 1/2 -6 0.00 -O_3 C_R Sn3 X 1.0 -3 180.00 -O_R C_R Sn3 X 1/2 -6 0.00 -O_2 C_R Sn3 X 1/2 -6 0.00 -Al3 C_R Sn3 X 1.0 -3 180.00 -Si3 C_R Sn3 X 1.0 -3 180.00 -P_3 C_R Sn3 X 1.0 -3 180.00 -S_3 C_R Sn3 X 1.0 -3 180.00 -Ga3 C_R Sn3 X 1.0 -3 180.00 -Ge3 C_R Sn3 X 1.0 -3 180.00 -As3 C_R Sn3 X 1.0 -3 180.00 -Se3 C_R Sn3 X 1.0 -3 180.00 -In3 C_R Sn3 X 1.0 -3 180.00 -Sn3 C_R Sn3 X 1.0 -3 180.00 -Sb3 C_R Sn3 X 1.0 -3 180.00 -Te3 C_R Sn3 X 1.0 -3 180.00 -F_ C_R Sn3 X 1.0 -3 180.00 -Cl C_R Sn3 X 1.0 -3 180.00 -Br C_R Sn3 X 1.0 -3 180.00 -I_ C_R Sn3 X 1.0 -3 180.00 -H_ C_R Sn3 X 1.0 -3 180.00 -H___A C_R Sn3 X 1.0 -3 180.00 -H___b C_R Sn3 X 1.0 -3 180.00 -C_11 C_R Sn3 X 1.0 -3 180.00 -C_1 C_R Sn3 X 1.0 -3 180.00 -N_1 C_R Sn3 X 1.0 -3 180.00 -O_1 C_R Sn3 X 1.0 -3 180.00 -X Sn3 N_3 X 1.0 -3 180.00 -B_3 N_R Sn3 X 1.0 -3 180.00 -B_2 N_R Sn3 X 1/2 -6 0.00 -C_34 N_R Sn3 X 1.0 -3 180.00 -C_33 N_R Sn3 X 1.0 -3 180.00 -C_32 N_R Sn3 X 1.0 -3 180.00 -C_31 N_R Sn3 X 1.0 -3 180.00 -C_3 N_R Sn3 X 1.0 -3 180.00 -C_22 N_R Sn3 X 1/2 -6 0.00 -C_21 N_R Sn3 X 1/2 -6 0.00 -C_2 N_R Sn3 X 1/2 -6 0.00 -C_R2 N_R Sn3 X 1/2 -6 0.00 -C_R1 N_R Sn3 X 1/2 -6 0.00 -C_R N_R Sn3 X 1/2 -6 0.00 -N_3 N_R Sn3 X 1.0 -3 180.00 -N_R N_R Sn3 X 1/2 -6 0.00 -N_2 N_R Sn3 X 1/2 -6 0.00 -O_3 N_R Sn3 X 1.0 -3 180.00 -O_R N_R Sn3 X 1/2 -6 0.00 -O_2 N_R Sn3 X 1/2 -6 0.00 -Al3 N_R Sn3 X 1.0 -3 180.00 -Si3 N_R Sn3 X 1.0 -3 180.00 -P_3 N_R Sn3 X 1.0 -3 180.00 -S_3 N_R Sn3 X 1.0 -3 180.00 -Ga3 N_R Sn3 X 1.0 -3 180.00 -Ge3 N_R Sn3 X 1.0 -3 180.00 -As3 N_R Sn3 X 1.0 -3 180.00 -Se3 N_R Sn3 X 1.0 -3 180.00 -In3 N_R Sn3 X 1.0 -3 180.00 -Sn3 N_R Sn3 X 1.0 -3 180.00 -Sb3 N_R Sn3 X 1.0 -3 180.00 -Te3 N_R Sn3 X 1.0 -3 180.00 -F_ N_R Sn3 X 1.0 -3 180.00 -Cl N_R Sn3 X 1.0 -3 180.00 -Br N_R Sn3 X 1.0 -3 180.00 -I_ N_R Sn3 X 1.0 -3 180.00 -H_ N_R Sn3 X 1.0 -3 180.00 -H___A N_R Sn3 X 1.0 -3 180.00 -H___b N_R Sn3 X 1.0 -3 180.00 -C_11 N_R Sn3 X 1.0 -3 180.00 -C_1 N_R Sn3 X 1.0 -3 180.00 -N_1 N_R Sn3 X 1.0 -3 180.00 -O_1 N_R Sn3 X 1.0 -3 180.00 -B_3 N_2 Sn3 X 1.0 -3 180.00 -B_2 N_2 Sn3 X 1/2 -6 0.00 -C_34 N_2 Sn3 X 1.0 -3 180.00 -C_33 N_2 Sn3 X 1.0 -3 180.00 -C_32 N_2 Sn3 X 1.0 -3 180.00 -C_31 N_2 Sn3 X 1.0 -3 180.00 -C_3 N_2 Sn3 X 1.0 -3 180.00 -C_22 N_2 Sn3 X 1/2 -6 0.00 -C_21 N_2 Sn3 X 1/2 -6 0.00 -C_2 N_2 Sn3 X 1/2 -6 0.00 -C_R2 N_2 Sn3 X 1/2 -6 0.00 -C_R1 N_2 Sn3 X 1/2 -6 0.00 -C_R N_2 Sn3 X 1/2 -6 0.00 -N_3 N_2 Sn3 X 1.0 -3 180.00 -N_R N_2 Sn3 X 1/2 -6 0.00 -N_2 N_2 Sn3 X 1/2 -6 0.00 -O_3 N_2 Sn3 X 1.0 -3 180.00 -O_R N_2 Sn3 X 1/2 -6 0.00 -O_2 N_2 Sn3 X 1/2 -6 0.00 -Al3 N_2 Sn3 X 1.0 -3 180.00 -Si3 N_2 Sn3 X 1.0 -3 180.00 -P_3 N_2 Sn3 X 1.0 -3 180.00 -S_3 N_2 Sn3 X 1.0 -3 180.00 -Ga3 N_2 Sn3 X 1.0 -3 180.00 -Ge3 N_2 Sn3 X 1.0 -3 180.00 -As3 N_2 Sn3 X 1.0 -3 180.00 -Se3 N_2 Sn3 X 1.0 -3 180.00 -In3 N_2 Sn3 X 1.0 -3 180.00 -Sn3 N_2 Sn3 X 1.0 -3 180.00 -Sb3 N_2 Sn3 X 1.0 -3 180.00 -Te3 N_2 Sn3 X 1.0 -3 180.00 -F_ N_2 Sn3 X 1.0 -3 180.00 -Cl N_2 Sn3 X 1.0 -3 180.00 -Br N_2 Sn3 X 1.0 -3 180.00 -I_ N_2 Sn3 X 1.0 -3 180.00 -H_ N_2 Sn3 X 1.0 -3 180.00 -H___A N_2 Sn3 X 1.0 -3 180.00 -H___b N_2 Sn3 X 1.0 -3 180.00 -C_11 N_2 Sn3 X 1.0 -3 180.00 -C_1 N_2 Sn3 X 1.0 -3 180.00 -N_1 N_2 Sn3 X 1.0 -3 180.00 -O_1 N_2 Sn3 X 1.0 -3 180.00 -X Sn3 O_3 X 1.0 -3 180.00 -B_3 O_R Sn3 X 1.0 -3 180.00 -B_2 O_R Sn3 X 1/2 -6 0.00 -C_34 O_R Sn3 X 1.0 -3 180.00 -C_33 O_R Sn3 X 1.0 -3 180.00 -C_32 O_R Sn3 X 1.0 -3 180.00 -C_31 O_R Sn3 X 1.0 -3 180.00 -C_3 O_R Sn3 X 1.0 -3 180.00 -C_22 O_R Sn3 X 1/2 -6 0.00 -C_21 O_R Sn3 X 1/2 -6 0.00 -C_2 O_R Sn3 X 1/2 -6 0.00 -C_R2 O_R Sn3 X 1/2 -6 0.00 -C_R1 O_R Sn3 X 1/2 -6 0.00 -C_R O_R Sn3 X 1/2 -6 0.00 -N_3 O_R Sn3 X 1.0 -3 180.00 -N_R O_R Sn3 X 1/2 -6 0.00 -N_2 O_R Sn3 X 1/2 -6 0.00 -O_3 O_R Sn3 X 1.0 -3 180.00 -O_R O_R Sn3 X 1/2 -6 0.00 -O_2 O_R Sn3 X 1/2 -6 0.00 -Al3 O_R Sn3 X 1.0 -3 180.00 -Si3 O_R Sn3 X 1.0 -3 180.00 -P_3 O_R Sn3 X 1.0 -3 180.00 -S_3 O_R Sn3 X 1.0 -3 180.00 -Ga3 O_R Sn3 X 1.0 -3 180.00 -Ge3 O_R Sn3 X 1.0 -3 180.00 -As3 O_R Sn3 X 1.0 -3 180.00 -Se3 O_R Sn3 X 1.0 -3 180.00 -In3 O_R Sn3 X 1.0 -3 180.00 -Sn3 O_R Sn3 X 1.0 -3 180.00 -Sb3 O_R Sn3 X 1.0 -3 180.00 -Te3 O_R Sn3 X 1.0 -3 180.00 -F_ O_R Sn3 X 1.0 -3 180.00 -Cl O_R Sn3 X 1.0 -3 180.00 -Br O_R Sn3 X 1.0 -3 180.00 -I_ O_R Sn3 X 1.0 -3 180.00 -H_ O_R Sn3 X 1.0 -3 180.00 -H___A O_R Sn3 X 1.0 -3 180.00 -H___b O_R Sn3 X 1.0 -3 180.00 -C_11 O_R Sn3 X 1.0 -3 180.00 -C_1 O_R Sn3 X 1.0 -3 180.00 -N_1 O_R Sn3 X 1.0 -3 180.00 -O_1 O_R Sn3 X 1.0 -3 180.00 -B_3 O_2 Sn3 X 1.0 -3 180.00 -B_2 O_2 Sn3 X 1/2 -6 0.00 -C_34 O_2 Sn3 X 1.0 -3 180.00 -C_33 O_2 Sn3 X 1.0 -3 180.00 -C_32 O_2 Sn3 X 1.0 -3 180.00 -C_31 O_2 Sn3 X 1.0 -3 180.00 -C_3 O_2 Sn3 X 1.0 -3 180.00 -C_22 O_2 Sn3 X 1/2 -6 0.00 -C_21 O_2 Sn3 X 1/2 -6 0.00 -C_2 O_2 Sn3 X 1/2 -6 0.00 -C_R2 O_2 Sn3 X 1/2 -6 0.00 -C_R1 O_2 Sn3 X 1/2 -6 0.00 -C_R O_2 Sn3 X 1/2 -6 0.00 -N_3 O_2 Sn3 X 1.0 -3 180.00 -N_R O_2 Sn3 X 1/2 -6 0.00 -N_2 O_2 Sn3 X 1/2 -6 0.00 -O_3 O_2 Sn3 X 1.0 -3 180.00 -O_R O_2 Sn3 X 1/2 -6 0.00 -O_2 O_2 Sn3 X 1/2 -6 0.00 -Al3 O_2 Sn3 X 1.0 -3 180.00 -Si3 O_2 Sn3 X 1.0 -3 180.00 -P_3 O_2 Sn3 X 1.0 -3 180.00 -S_3 O_2 Sn3 X 1.0 -3 180.00 -Ga3 O_2 Sn3 X 1.0 -3 180.00 -Ge3 O_2 Sn3 X 1.0 -3 180.00 -As3 O_2 Sn3 X 1.0 -3 180.00 -Se3 O_2 Sn3 X 1.0 -3 180.00 -In3 O_2 Sn3 X 1.0 -3 180.00 -Sn3 O_2 Sn3 X 1.0 -3 180.00 -Sb3 O_2 Sn3 X 1.0 -3 180.00 -Te3 O_2 Sn3 X 1.0 -3 180.00 -F_ O_2 Sn3 X 1.0 -3 180.00 -Cl O_2 Sn3 X 1.0 -3 180.00 -Br O_2 Sn3 X 1.0 -3 180.00 -I_ O_2 Sn3 X 1.0 -3 180.00 -H_ O_2 Sn3 X 1.0 -3 180.00 -H___A O_2 Sn3 X 1.0 -3 180.00 -H___b O_2 Sn3 X 1.0 -3 180.00 -C_11 O_2 Sn3 X 1.0 -3 180.00 -C_1 O_2 Sn3 X 1.0 -3 180.00 -N_1 O_2 Sn3 X 1.0 -3 180.00 -O_1 O_2 Sn3 X 1.0 -3 180.00 -X Sn3 Al3 X 1.0 -3 180.00 -X Sn3 Si3 X 1.0 -3 180.00 -X Sn3 P_3 X 1.0 -3 180.00 -X Sn3 S_3 X 1.0 -3 180.00 -X Sn3 Ga3 X 1.0 -3 180.00 -X Sn3 Ge3 X 1.0 -3 180.00 -X Sn3 As3 X 1.0 -3 180.00 -X Sn3 Se3 X 1.0 -3 180.00 -X Sn3 In3 X 1.0 -3 180.00 -X Sn3 Sn3 X 1.0 -3 180.00 -X Sb3 B_3 X 1.0 -3 180.00 -B_3 B_2 Sb3 X 1.0 -3 180.00 -B_2 B_2 Sb3 X 1/2 -6 0.00 -C_34 B_2 Sb3 X 1.0 -3 180.00 -C_33 B_2 Sb3 X 1.0 -3 180.00 -C_32 B_2 Sb3 X 1.0 -3 180.00 -C_31 B_2 Sb3 X 1.0 -3 180.00 -C_3 B_2 Sb3 X 1.0 -3 180.00 -C_22 B_2 Sb3 X 1/2 -6 0.00 -C_21 B_2 Sb3 X 1/2 -6 0.00 -C_2 B_2 Sb3 X 1/2 -6 0.00 -C_R2 B_2 Sb3 X 1/2 -6 0.00 -C_R1 B_2 Sb3 X 1/2 -6 0.00 -C_R B_2 Sb3 X 1/2 -6 0.00 -N_3 B_2 Sb3 X 1.0 -3 180.00 -N_R B_2 Sb3 X 1/2 -6 0.00 -N_2 B_2 Sb3 X 1/2 -6 0.00 -O_3 B_2 Sb3 X 1.0 -3 180.00 -O_R B_2 Sb3 X 1/2 -6 0.00 -O_2 B_2 Sb3 X 1/2 -6 0.00 -Al3 B_2 Sb3 X 1.0 -3 180.00 -Si3 B_2 Sb3 X 1.0 -3 180.00 -P_3 B_2 Sb3 X 1.0 -3 180.00 -S_3 B_2 Sb3 X 1.0 -3 180.00 -Ga3 B_2 Sb3 X 1.0 -3 180.00 -Ge3 B_2 Sb3 X 1.0 -3 180.00 -As3 B_2 Sb3 X 1.0 -3 180.00 -Se3 B_2 Sb3 X 1.0 -3 180.00 -In3 B_2 Sb3 X 1.0 -3 180.00 -Sn3 B_2 Sb3 X 1.0 -3 180.00 -Sb3 B_2 Sb3 X 1.0 -3 180.00 -Te3 B_2 Sb3 X 1.0 -3 180.00 -F_ B_2 Sb3 X 1.0 -3 180.00 -Cl B_2 Sb3 X 1.0 -3 180.00 -Br B_2 Sb3 X 1.0 -3 180.00 -I_ B_2 Sb3 X 1.0 -3 180.00 -H_ B_2 Sb3 X 1.0 -3 180.00 -H___A B_2 Sb3 X 1.0 -3 180.00 -H___b B_2 Sb3 X 1.0 -3 180.00 -C_11 B_2 Sb3 X 1.0 -3 180.00 -C_1 B_2 Sb3 X 1.0 -3 180.00 -N_1 B_2 Sb3 X 1.0 -3 180.00 -O_1 B_2 Sb3 X 1.0 -3 180.00 -X Sb3 C_31 X 1.0 -3 180.00 -X Sb3 C_3 X 1.0 -3 180.00 -B_3 C_21 Sb3 X 1.0 -3 180.00 -B_2 C_21 Sb3 X 1/2 -6 0.00 -C_34 C_21 Sb3 X 1.0 -3 180.00 -C_33 C_21 Sb3 X 1.0 -3 180.00 -C_32 C_21 Sb3 X 1.0 -3 180.00 -C_31 C_21 Sb3 X 1.0 -3 180.00 -C_3 C_21 Sb3 X 1.0 -3 180.00 -C_22 C_21 Sb3 X 1/2 -6 0.00 -C_21 C_21 Sb3 X 1/2 -6 0.00 -C_2 C_21 Sb3 X 1/2 -6 0.00 -C_R2 C_21 Sb3 X 1/2 -6 0.00 -C_R1 C_21 Sb3 X 1/2 -6 0.00 -C_R C_21 Sb3 X 1/2 -6 0.00 -N_3 C_21 Sb3 X 1.0 -3 180.00 -N_R C_21 Sb3 X 1/2 -6 0.00 -N_2 C_21 Sb3 X 1/2 -6 0.00 -O_3 C_21 Sb3 X 1.0 -3 180.00 -O_R C_21 Sb3 X 1/2 -6 0.00 -O_2 C_21 Sb3 X 1/2 -6 0.00 -Al3 C_21 Sb3 X 1.0 -3 180.00 -Si3 C_21 Sb3 X 1.0 -3 180.00 -P_3 C_21 Sb3 X 1.0 -3 180.00 -S_3 C_21 Sb3 X 1.0 -3 180.00 -Ga3 C_21 Sb3 X 1.0 -3 180.00 -Ge3 C_21 Sb3 X 1.0 -3 180.00 -As3 C_21 Sb3 X 1.0 -3 180.00 -Se3 C_21 Sb3 X 1.0 -3 180.00 -In3 C_21 Sb3 X 1.0 -3 180.00 -Sn3 C_21 Sb3 X 1.0 -3 180.00 -Sb3 C_21 Sb3 X 1.0 -3 180.00 -Te3 C_21 Sb3 X 1.0 -3 180.00 -F_ C_21 Sb3 X 1.0 -3 180.00 -Cl C_21 Sb3 X 1.0 -3 180.00 -Br C_21 Sb3 X 1.0 -3 180.00 -I_ C_21 Sb3 X 1.0 -3 180.00 -H_ C_21 Sb3 X 1.0 -3 180.00 -H___A C_21 Sb3 X 1.0 -3 180.00 -H___b C_21 Sb3 X 1.0 -3 180.00 -C_11 C_21 Sb3 X 1.0 -3 180.00 -C_1 C_21 Sb3 X 1.0 -3 180.00 -N_1 C_21 Sb3 X 1.0 -3 180.00 -O_1 C_21 Sb3 X 1.0 -3 180.00 -B_3 C_2 Sb3 X 1.0 -3 180.00 -B_2 C_2 Sb3 X 1/2 -6 0.00 -C_34 C_2 Sb3 X 1.0 -3 180.00 -C_33 C_2 Sb3 X 1.0 -3 180.00 -C_32 C_2 Sb3 X 1.0 -3 180.00 -C_31 C_2 Sb3 X 1.0 -3 180.00 -C_3 C_2 Sb3 X 1.0 -3 180.00 -C_22 C_2 Sb3 X 1/2 -6 0.00 -C_21 C_2 Sb3 X 1/2 -6 0.00 -C_2 C_2 Sb3 X 1/2 -6 0.00 -C_R2 C_2 Sb3 X 1/2 -6 0.00 -C_R1 C_2 Sb3 X 1/2 -6 0.00 -C_R C_2 Sb3 X 1/2 -6 0.00 -N_3 C_2 Sb3 X 1.0 -3 180.00 -N_R C_2 Sb3 X 1/2 -6 0.00 -N_2 C_2 Sb3 X 1/2 -6 0.00 -O_3 C_2 Sb3 X 1.0 -3 180.00 -O_R C_2 Sb3 X 1/2 -6 0.00 -O_2 C_2 Sb3 X 1/2 -6 0.00 -Al3 C_2 Sb3 X 1.0 -3 180.00 -Si3 C_2 Sb3 X 1.0 -3 180.00 -P_3 C_2 Sb3 X 1.0 -3 180.00 -S_3 C_2 Sb3 X 1.0 -3 180.00 -Ga3 C_2 Sb3 X 1.0 -3 180.00 -Ge3 C_2 Sb3 X 1.0 -3 180.00 -As3 C_2 Sb3 X 1.0 -3 180.00 -Se3 C_2 Sb3 X 1.0 -3 180.00 -In3 C_2 Sb3 X 1.0 -3 180.00 -Sn3 C_2 Sb3 X 1.0 -3 180.00 -Sb3 C_2 Sb3 X 1.0 -3 180.00 -Te3 C_2 Sb3 X 1.0 -3 180.00 -F_ C_2 Sb3 X 1.0 -3 180.00 -Cl C_2 Sb3 X 1.0 -3 180.00 -Br C_2 Sb3 X 1.0 -3 180.00 -I_ C_2 Sb3 X 1.0 -3 180.00 -H_ C_2 Sb3 X 1.0 -3 180.00 -H___A C_2 Sb3 X 1.0 -3 180.00 -H___b C_2 Sb3 X 1.0 -3 180.00 -C_11 C_2 Sb3 X 1.0 -3 180.00 -C_1 C_2 Sb3 X 1.0 -3 180.00 -N_1 C_2 Sb3 X 1.0 -3 180.00 -O_1 C_2 Sb3 X 1.0 -3 180.00 -B_3 C_R1 Sb3 X 1.0 -3 180.00 -B_2 C_R1 Sb3 X 1/2 -6 0.00 -C_34 C_R1 Sb3 X 1.0 -3 180.00 -C_33 C_R1 Sb3 X 1.0 -3 180.00 -C_32 C_R1 Sb3 X 1.0 -3 180.00 -C_31 C_R1 Sb3 X 1.0 -3 180.00 -C_3 C_R1 Sb3 X 1.0 -3 180.00 -C_22 C_R1 Sb3 X 1/2 -6 0.00 -C_21 C_R1 Sb3 X 1/2 -6 0.00 -C_2 C_R1 Sb3 X 1/2 -6 0.00 -C_R2 C_R1 Sb3 X 1/2 -6 0.00 -C_R1 C_R1 Sb3 X 1/2 -6 0.00 -C_R C_R1 Sb3 X 1/2 -6 0.00 -N_3 C_R1 Sb3 X 1.0 -3 180.00 -N_R C_R1 Sb3 X 1/2 -6 0.00 -N_2 C_R1 Sb3 X 1/2 -6 0.00 -O_3 C_R1 Sb3 X 1.0 -3 180.00 -O_R C_R1 Sb3 X 1/2 -6 0.00 -O_2 C_R1 Sb3 X 1/2 -6 0.00 -Al3 C_R1 Sb3 X 1.0 -3 180.00 -Si3 C_R1 Sb3 X 1.0 -3 180.00 -P_3 C_R1 Sb3 X 1.0 -3 180.00 -S_3 C_R1 Sb3 X 1.0 -3 180.00 -Ga3 C_R1 Sb3 X 1.0 -3 180.00 -Ge3 C_R1 Sb3 X 1.0 -3 180.00 -As3 C_R1 Sb3 X 1.0 -3 180.00 -Se3 C_R1 Sb3 X 1.0 -3 180.00 -In3 C_R1 Sb3 X 1.0 -3 180.00 -Sn3 C_R1 Sb3 X 1.0 -3 180.00 -Sb3 C_R1 Sb3 X 1.0 -3 180.00 -Te3 C_R1 Sb3 X 1.0 -3 180.00 -F_ C_R1 Sb3 X 1.0 -3 180.00 -Cl C_R1 Sb3 X 1.0 -3 180.00 -Br C_R1 Sb3 X 1.0 -3 180.00 -I_ C_R1 Sb3 X 1.0 -3 180.00 -H_ C_R1 Sb3 X 1.0 -3 180.00 -H___A C_R1 Sb3 X 1.0 -3 180.00 -H___b C_R1 Sb3 X 1.0 -3 180.00 -C_11 C_R1 Sb3 X 1.0 -3 180.00 -C_1 C_R1 Sb3 X 1.0 -3 180.00 -N_1 C_R1 Sb3 X 1.0 -3 180.00 -O_1 C_R1 Sb3 X 1.0 -3 180.00 -B_3 C_R Sb3 X 1.0 -3 180.00 -B_2 C_R Sb3 X 1/2 -6 0.00 -C_34 C_R Sb3 X 1.0 -3 180.00 -C_33 C_R Sb3 X 1.0 -3 180.00 -C_32 C_R Sb3 X 1.0 -3 180.00 -C_31 C_R Sb3 X 1.0 -3 180.00 -C_3 C_R Sb3 X 1.0 -3 180.00 -C_22 C_R Sb3 X 1/2 -6 0.00 -C_21 C_R Sb3 X 1/2 -6 0.00 -C_2 C_R Sb3 X 1/2 -6 0.00 -C_R2 C_R Sb3 X 1/2 -6 0.00 -C_R1 C_R Sb3 X 1/2 -6 0.00 -C_R C_R Sb3 X 1/2 -6 0.00 -N_3 C_R Sb3 X 1.0 -3 180.00 -N_R C_R Sb3 X 1/2 -6 0.00 -N_2 C_R Sb3 X 1/2 -6 0.00 -O_3 C_R Sb3 X 1.0 -3 180.00 -O_R C_R Sb3 X 1/2 -6 0.00 -O_2 C_R Sb3 X 1/2 -6 0.00 -Al3 C_R Sb3 X 1.0 -3 180.00 -Si3 C_R Sb3 X 1.0 -3 180.00 -P_3 C_R Sb3 X 1.0 -3 180.00 -S_3 C_R Sb3 X 1.0 -3 180.00 -Ga3 C_R Sb3 X 1.0 -3 180.00 -Ge3 C_R Sb3 X 1.0 -3 180.00 -As3 C_R Sb3 X 1.0 -3 180.00 -Se3 C_R Sb3 X 1.0 -3 180.00 -In3 C_R Sb3 X 1.0 -3 180.00 -Sn3 C_R Sb3 X 1.0 -3 180.00 -Sb3 C_R Sb3 X 1.0 -3 180.00 -Te3 C_R Sb3 X 1.0 -3 180.00 -F_ C_R Sb3 X 1.0 -3 180.00 -Cl C_R Sb3 X 1.0 -3 180.00 -Br C_R Sb3 X 1.0 -3 180.00 -I_ C_R Sb3 X 1.0 -3 180.00 -H_ C_R Sb3 X 1.0 -3 180.00 -H___A C_R Sb3 X 1.0 -3 180.00 -H___b C_R Sb3 X 1.0 -3 180.00 -C_11 C_R Sb3 X 1.0 -3 180.00 -C_1 C_R Sb3 X 1.0 -3 180.00 -N_1 C_R Sb3 X 1.0 -3 180.00 -O_1 C_R Sb3 X 1.0 -3 180.00 -X Sb3 N_3 X 1.0 -3 180.00 -B_3 N_R Sb3 X 1.0 -3 180.00 -B_2 N_R Sb3 X 1/2 -6 0.00 -C_34 N_R Sb3 X 1.0 -3 180.00 -C_33 N_R Sb3 X 1.0 -3 180.00 -C_32 N_R Sb3 X 1.0 -3 180.00 -C_31 N_R Sb3 X 1.0 -3 180.00 -C_3 N_R Sb3 X 1.0 -3 180.00 -C_22 N_R Sb3 X 1/2 -6 0.00 -C_21 N_R Sb3 X 1/2 -6 0.00 -C_2 N_R Sb3 X 1/2 -6 0.00 -C_R2 N_R Sb3 X 1/2 -6 0.00 -C_R1 N_R Sb3 X 1/2 -6 0.00 -C_R N_R Sb3 X 1/2 -6 0.00 -N_3 N_R Sb3 X 1.0 -3 180.00 -N_R N_R Sb3 X 1/2 -6 0.00 -N_2 N_R Sb3 X 1/2 -6 0.00 -O_3 N_R Sb3 X 1.0 -3 180.00 -O_R N_R Sb3 X 1/2 -6 0.00 -O_2 N_R Sb3 X 1/2 -6 0.00 -Al3 N_R Sb3 X 1.0 -3 180.00 -Si3 N_R Sb3 X 1.0 -3 180.00 -P_3 N_R Sb3 X 1.0 -3 180.00 -S_3 N_R Sb3 X 1.0 -3 180.00 -Ga3 N_R Sb3 X 1.0 -3 180.00 -Ge3 N_R Sb3 X 1.0 -3 180.00 -As3 N_R Sb3 X 1.0 -3 180.00 -Se3 N_R Sb3 X 1.0 -3 180.00 -In3 N_R Sb3 X 1.0 -3 180.00 -Sn3 N_R Sb3 X 1.0 -3 180.00 -Sb3 N_R Sb3 X 1.0 -3 180.00 -Te3 N_R Sb3 X 1.0 -3 180.00 -F_ N_R Sb3 X 1.0 -3 180.00 -Cl N_R Sb3 X 1.0 -3 180.00 -Br N_R Sb3 X 1.0 -3 180.00 -I_ N_R Sb3 X 1.0 -3 180.00 -H_ N_R Sb3 X 1.0 -3 180.00 -H___A N_R Sb3 X 1.0 -3 180.00 -H___b N_R Sb3 X 1.0 -3 180.00 -C_11 N_R Sb3 X 1.0 -3 180.00 -C_1 N_R Sb3 X 1.0 -3 180.00 -N_1 N_R Sb3 X 1.0 -3 180.00 -O_1 N_R Sb3 X 1.0 -3 180.00 -B_3 N_2 Sb3 X 1.0 -3 180.00 -B_2 N_2 Sb3 X 1/2 -6 0.00 -C_34 N_2 Sb3 X 1.0 -3 180.00 -C_33 N_2 Sb3 X 1.0 -3 180.00 -C_32 N_2 Sb3 X 1.0 -3 180.00 -C_31 N_2 Sb3 X 1.0 -3 180.00 -C_3 N_2 Sb3 X 1.0 -3 180.00 -C_22 N_2 Sb3 X 1/2 -6 0.00 -C_21 N_2 Sb3 X 1/2 -6 0.00 -C_2 N_2 Sb3 X 1/2 -6 0.00 -C_R2 N_2 Sb3 X 1/2 -6 0.00 -C_R1 N_2 Sb3 X 1/2 -6 0.00 -C_R N_2 Sb3 X 1/2 -6 0.00 -N_3 N_2 Sb3 X 1.0 -3 180.00 -N_R N_2 Sb3 X 1/2 -6 0.00 -N_2 N_2 Sb3 X 1/2 -6 0.00 -O_3 N_2 Sb3 X 1.0 -3 180.00 -O_R N_2 Sb3 X 1/2 -6 0.00 -O_2 N_2 Sb3 X 1/2 -6 0.00 -Al3 N_2 Sb3 X 1.0 -3 180.00 -Si3 N_2 Sb3 X 1.0 -3 180.00 -P_3 N_2 Sb3 X 1.0 -3 180.00 -S_3 N_2 Sb3 X 1.0 -3 180.00 -Ga3 N_2 Sb3 X 1.0 -3 180.00 -Ge3 N_2 Sb3 X 1.0 -3 180.00 -As3 N_2 Sb3 X 1.0 -3 180.00 -Se3 N_2 Sb3 X 1.0 -3 180.00 -In3 N_2 Sb3 X 1.0 -3 180.00 -Sn3 N_2 Sb3 X 1.0 -3 180.00 -Sb3 N_2 Sb3 X 1.0 -3 180.00 -Te3 N_2 Sb3 X 1.0 -3 180.00 -F_ N_2 Sb3 X 1.0 -3 180.00 -Cl N_2 Sb3 X 1.0 -3 180.00 -Br N_2 Sb3 X 1.0 -3 180.00 -I_ N_2 Sb3 X 1.0 -3 180.00 -H_ N_2 Sb3 X 1.0 -3 180.00 -H___A N_2 Sb3 X 1.0 -3 180.00 -H___b N_2 Sb3 X 1.0 -3 180.00 -C_11 N_2 Sb3 X 1.0 -3 180.00 -C_1 N_2 Sb3 X 1.0 -3 180.00 -N_1 N_2 Sb3 X 1.0 -3 180.00 -O_1 N_2 Sb3 X 1.0 -3 180.00 -X Sb3 O_3 X 1.0 -3 180.00 -B_3 O_R Sb3 X 1.0 -3 180.00 -B_2 O_R Sb3 X 1/2 -6 0.00 -C_34 O_R Sb3 X 1.0 -3 180.00 -C_33 O_R Sb3 X 1.0 -3 180.00 -C_32 O_R Sb3 X 1.0 -3 180.00 -C_31 O_R Sb3 X 1.0 -3 180.00 -C_3 O_R Sb3 X 1.0 -3 180.00 -C_22 O_R Sb3 X 1/2 -6 0.00 -C_21 O_R Sb3 X 1/2 -6 0.00 -C_2 O_R Sb3 X 1/2 -6 0.00 -C_R2 O_R Sb3 X 1/2 -6 0.00 -C_R1 O_R Sb3 X 1/2 -6 0.00 -C_R O_R Sb3 X 1/2 -6 0.00 -N_3 O_R Sb3 X 1.0 -3 180.00 -N_R O_R Sb3 X 1/2 -6 0.00 -N_2 O_R Sb3 X 1/2 -6 0.00 -O_3 O_R Sb3 X 1.0 -3 180.00 -O_R O_R Sb3 X 1/2 -6 0.00 -O_2 O_R Sb3 X 1/2 -6 0.00 -Al3 O_R Sb3 X 1.0 -3 180.00 -Si3 O_R Sb3 X 1.0 -3 180.00 -P_3 O_R Sb3 X 1.0 -3 180.00 -S_3 O_R Sb3 X 1.0 -3 180.00 -Ga3 O_R Sb3 X 1.0 -3 180.00 -Ge3 O_R Sb3 X 1.0 -3 180.00 -As3 O_R Sb3 X 1.0 -3 180.00 -Se3 O_R Sb3 X 1.0 -3 180.00 -In3 O_R Sb3 X 1.0 -3 180.00 -Sn3 O_R Sb3 X 1.0 -3 180.00 -Sb3 O_R Sb3 X 1.0 -3 180.00 -Te3 O_R Sb3 X 1.0 -3 180.00 -F_ O_R Sb3 X 1.0 -3 180.00 -Cl O_R Sb3 X 1.0 -3 180.00 -Br O_R Sb3 X 1.0 -3 180.00 -I_ O_R Sb3 X 1.0 -3 180.00 -H_ O_R Sb3 X 1.0 -3 180.00 -H___A O_R Sb3 X 1.0 -3 180.00 -H___b O_R Sb3 X 1.0 -3 180.00 -C_11 O_R Sb3 X 1.0 -3 180.00 -C_1 O_R Sb3 X 1.0 -3 180.00 -N_1 O_R Sb3 X 1.0 -3 180.00 -O_1 O_R Sb3 X 1.0 -3 180.00 -B_3 O_2 Sb3 X 1.0 -3 180.00 -B_2 O_2 Sb3 X 1/2 -6 0.00 -C_34 O_2 Sb3 X 1.0 -3 180.00 -C_33 O_2 Sb3 X 1.0 -3 180.00 -C_32 O_2 Sb3 X 1.0 -3 180.00 -C_31 O_2 Sb3 X 1.0 -3 180.00 -C_3 O_2 Sb3 X 1.0 -3 180.00 -C_22 O_2 Sb3 X 1/2 -6 0.00 -C_21 O_2 Sb3 X 1/2 -6 0.00 -C_2 O_2 Sb3 X 1/2 -6 0.00 -C_R2 O_2 Sb3 X 1/2 -6 0.00 -C_R1 O_2 Sb3 X 1/2 -6 0.00 -C_R O_2 Sb3 X 1/2 -6 0.00 -N_3 O_2 Sb3 X 1.0 -3 180.00 -N_R O_2 Sb3 X 1/2 -6 0.00 -N_2 O_2 Sb3 X 1/2 -6 0.00 -O_3 O_2 Sb3 X 1.0 -3 180.00 -O_R O_2 Sb3 X 1/2 -6 0.00 -O_2 O_2 Sb3 X 1/2 -6 0.00 -Al3 O_2 Sb3 X 1.0 -3 180.00 -Si3 O_2 Sb3 X 1.0 -3 180.00 -P_3 O_2 Sb3 X 1.0 -3 180.00 -S_3 O_2 Sb3 X 1.0 -3 180.00 -Ga3 O_2 Sb3 X 1.0 -3 180.00 -Ge3 O_2 Sb3 X 1.0 -3 180.00 -As3 O_2 Sb3 X 1.0 -3 180.00 -Se3 O_2 Sb3 X 1.0 -3 180.00 -In3 O_2 Sb3 X 1.0 -3 180.00 -Sn3 O_2 Sb3 X 1.0 -3 180.00 -Sb3 O_2 Sb3 X 1.0 -3 180.00 -Te3 O_2 Sb3 X 1.0 -3 180.00 -F_ O_2 Sb3 X 1.0 -3 180.00 -Cl O_2 Sb3 X 1.0 -3 180.00 -Br O_2 Sb3 X 1.0 -3 180.00 -I_ O_2 Sb3 X 1.0 -3 180.00 -H_ O_2 Sb3 X 1.0 -3 180.00 -H___A O_2 Sb3 X 1.0 -3 180.00 -H___b O_2 Sb3 X 1.0 -3 180.00 -C_11 O_2 Sb3 X 1.0 -3 180.00 -C_1 O_2 Sb3 X 1.0 -3 180.00 -N_1 O_2 Sb3 X 1.0 -3 180.00 -O_1 O_2 Sb3 X 1.0 -3 180.00 -X Sb3 Al3 X 1.0 -3 180.00 -X Sb3 Si3 X 1.0 -3 180.00 -X Sb3 P_3 X 1.0 -3 180.00 -X Sb3 S_3 X 1.0 -3 180.00 -X Sb3 Ga3 X 1.0 -3 180.00 -X Sb3 Ge3 X 1.0 -3 180.00 -X Sb3 As3 X 1.0 -3 180.00 -X Sb3 Se3 X 1.0 -3 180.00 -X Sb3 In3 X 1.0 -3 180.00 -X Sb3 Sn3 X 1.0 -3 180.00 -X Sb3 Sb3 X 1.0 -3 180.00 -X Te3 B_3 X 1.0 -3 180.00 -X Te3 B_2 X 1.0 -2 0.00 -X Te3 C_31 X 1.0 -3 180.00 -X Te3 C_3 X 1.0 -3 180.00 -X Te3 C_21 X 1.0 -2 0.00 -X Te3 C_2 X 1.0 -2 0.00 -X Te3 C_R1 X 1.0 -2 0.00 -X Te3 C_R X 1.0 -2 0.00 -X Te3 N_3 X 1.0 -3 180.00 -X Te3 N_R X 1.0 -2 0.00 -X Te3 N_2 X 1.0 -2 0.00 -X Te3 O_3 X 1.0 -2 180.00 -X Te3 O_R X 1.0 -2 0.00 -X Te3 O_2 X 1.0 -2 0.00 -X Te3 Al3 X 1.0 -3 180.00 -X Te3 Si3 X 1.0 -3 180.00 -X Te3 P_3 X 1.0 -3 180.00 -X Te3 S_3 X 1.0 -2 180.00 -X Te3 Ga3 X 1.0 -3 180.00 -X Te3 Ge3 X 1.0 -3 180.00 -X Te3 As3 X 1.0 -3 180.00 -X Te3 Se3 X 1.0 -2 180.00 -X Te3 In3 X 1.0 -3 180.00 -X Te3 Sn3 X 1.0 -3 180.00 -X Te3 Sb3 X 1.0 -3 180.00 -X Te3 Te3 X 1.0 -2 180.00 -torsion bond kcal dreiding double -X B_2 B_2 X 22.5 -2 0.00 -X C_21 B_2 X 22.5 -2 0.00 -X C_21 C_21 X 22.5 -2 0.00 -X C_2 B_2 X 22.5 -2 0.00 -X C_2 C_21 X 22.5 -2 0.00 -X C_2 C_2 X 22.5 -2 0.00 -X C_R1 B_2 X 12.5 -2 0.00 -X C_R1 C_21 X 12.5 -2 0.00 -X C_R1 C_2 X 12.5 -2 0.00 -X C_R1 C_R1 X 12.5 -2 0.00 -X C_R B_2 X 12.5 -2 0.00 -X C_R C_21 X 12.5 -2 0.00 -X C_R C_2 X 12.5 -2 0.00 -X C_R C_R1 X 12.5 -2 0.00 -X C_R C_R X 12.5 -2 0.00 -X N_R B_2 X 12.5 -2 0.00 -X N_R C_21 X 12.5 -2 0.00 -X N_R C_2 X 12.5 -2 0.00 -X N_R C_R1 X 12.5 -2 0.00 -X N_R C_R X 12.5 -2 0.00 -X N_R N_R X 12.5 -2 0.00 -X N_2 B_2 X 22.5 -2 0.00 -X N_2 C_21 X 22.5 -2 0.00 -X N_2 C_2 X 22.5 -2 0.00 -X N_2 C_R1 X 12.5 -2 0.00 -X N_2 C_R X 12.5 -2 0.00 -X N_2 N_R X 12.5 -2 0.00 -X N_2 N_2 X 22.5 -2 0.00 -X O_R B_2 X 12.5 -2 0.00 -X O_R C_21 X 12.5 -2 0.00 -X O_R C_2 X 12.5 -2 0.00 -X O_R C_R1 X 12.5 -2 0.00 -X O_R C_R X 12.5 -2 0.00 -X O_R N_R X 12.5 -2 0.00 -X O_R N_2 X 12.5 -2 0.00 -X O_R O_R X 12.5 -2 0.00 -X O_2 B_2 X 22.5 -2 0.00 -X O_2 C_21 X 22.5 -2 0.00 -X O_2 C_2 X 22.5 -2 0.00 -X O_2 C_R1 X 12.5 -2 0.00 -X O_2 C_R X 12.5 -2 0.00 -X O_2 N_R X 12.5 -2 0.00 -X O_2 N_2 X 22.5 -2 0.00 -X O_2 O_R X 12.5 -2 0.00 -X O_2 O_2 X 22.5 -2 0.00 -torsion bond kcal dreiding resonant -X C_R1 C_R1 X 12.5 -2 0.00 -X C_R C_R1 X 12.5 -2 0.00 -X C_R C_R X 12.5 -2 0.00 -X N_R C_R1 X 12.5 -2 0.00 -X N_R C_R X 12.5 -2 0.00 -X N_R N_R X 12.5 -2 0.00 -X O_R C_R1 X 12.5 -2 0.00 -X O_R C_R X 12.5 -2 0.00 -X O_R N_R X 12.5 -2 0.00 -X O_R O_R X 12.5 -2 0.00 -torsion bond kcal dreiding resonant exocyclic -X C_R1 C_R1 X 12.5 -2 0.00 -X C_R C_R1 X 12.5 -2 0.00 -X C_R C_R X 12.5 -2 0.00 -X N_R C_R1 X 12.5 -2 0.00 -X N_R C_R X 12.5 -2 0.00 -X N_R N_R X 12.5 -2 0.00 -X O_R C_R1 X 12.5 -2 0.00 -X O_R C_R X 12.5 -2 0.00 -X O_R N_R X 12.5 -2 0.00 -X O_R O_R X 12.5 -2 0.00 -torsion bond kcal dreiding single exocyclic -X C_R1 C_R1 X 5.0 -2 0.00 -X C_R C_R1 X 5.0 -2 0.00 -X C_R C_R X 5.0 -2 0.00 -X N_R C_R1 X 5.0 -2 0.00 -X N_R C_R X 5.0 -2 0.00 -X N_R N_R X 5.0 -2 0.00 -X O_R C_R1 X 5.0 -2 0.00 -X O_R C_R X 5.0 -2 0.00 -X O_R N_R X 5.0 -2 0.00 -X O_R O_R X 5.0 -2 0.00 -epsilon kcal -H_ 0.0152 3.1950 -H___A 0.0001 3.1950 -H___b 0.0152 3.1950 -B_3 0.0950 4.0200 -B_2 0.0950 4.0200 -C_34 0.3016 4.2370 -C_33 0.2500 4.1524 -C_32 0.1984 4.0677 -C_31 0.1467 3.9830 -C_3 0.0951 3.8983 -C_R2 0.1984 4.0677 -C_R1 0.1356 4.2300 -C_R 0.0951 3.8983 -C_22 0.1984 4.0677 -C_21 0.1467 3.9830 -C_2 0.0951 3.8983 -C_11 0.1467 3.9830 -C_1 0.0951 3.8983 -N_3 0.0774 3.6621 -N_R 0.0774 3.6621 -N_2 0.0774 3.6621 -N_1 0.0774 3.6621 -O_3 0.0957 3.4046 -O_R 0.0957 3.4046 -O_2 0.0957 3.4046 -O_1 0.0957 3.4046 -F_ 0.0725 3.4720 -Cl 0.2833 3.9503 -Br 0.3700 3.9500 -I_ 0.5100 4.1500 -Al3 0.3100 4.3900 -Si3 0.3100 4.2700 -P_3 0.3200 4.1500 -S_3 0.3440 4.0300 -Ga3 0.4000 4.3900 -Ge3 0.4000 4.2700 -As3 0.4100 4.1500 -Se3 0.4300 4.0300 -In3 0.5500 4.5900 -Sn3 0.5500 4.4700 -Sb3 0.5500 4.3500 -Te3 0.5700 4.2300 -Na 0.5000 3.1440 -Ca 0.0500 3.4720 -Fe 0.0550 4.5400 -Zn 0.0550 4.5400 -Ti 0.0550 4.5400 -Tc 0.0550 4.5400 -Ru 0.0550 4.5400 -lennard epsilon 12 6 kcal x13 geometric all -0.0 12.5 -hydrogen-bond kcal 12 10 4 taper dreiding -H_ N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -inversion bond kcal only3 -B_2 X X X 40.0 -C_R X X X 40.0 -C_R1 X X X 40.0 -C_R2 X X X 40.0 -C_2 X X X 40.0 -C_21 X X X 40.0 -C_22 X X X 40.0 -N_R X X X 40.0 -N_2 X X X 40.0 -O_R X X X 40.0 -O_2 X X X 40.0 -inversion squared bond kcal only3 -C_31 X X X 40.0 54.736 diff --git a/cmd_line/gulp/Libraries/dreiding_paper.lib b/cmd_line/gulp/Libraries/dreiding_paper.lib deleted file mode 100644 index 676a903540c..00000000000 --- a/cmd_line/gulp/Libraries/dreiding_paper.lib +++ /dev/null @@ -1,7698 +0,0 @@ -# -# DREIDING forcefield library -# -# -# Parameters generated by Menno Deij, October 2005 -# Implicit atom types and unpublished parameters added by -# Julian Gale, June 2006 -# Torsional parameters regenerated September 2006 by JDG. -# Hydrogen bond tapers added September 2006 by JDG. -# Torsions modified to handle different bond types April 2007 by JDG -# -# A generic forcefield for molecular simulations -# -# Reference: -# Mayo, S.L., Olafson, B.D. and Goddard III, W. A. -# J. Phys. Chem. 1990, 94, 8897-8909 -# VERSION: 0.4 -# -# NB: This version implements the forcefield as described in the -# paper, which is different from what is contained within the -# original Polygraf code that implemented the forcefield. If -# compatibility is being sort with Forcite and other implementations -# then the dreiding.lib should be used. -# -# -# These are the available atom types -# -# H_ Normal Hydrogen -# H___A Hydrogen capable of hydrogen bonding, i.e. bonded to N, O and S -# H___b hydrogen, bridging hydrogen -# B_3 sp3 Boron -# B_2 sp2 Boron -# C_34 carbon, sp3, 4 implicit hydrogens -# C_33 carbon, sp3, 3 implicit hydrogens -# C_32 carbon, sp3, 2 implicit hydrogens -# C_31 carbon, sp3, 1 implicit hydrogen -# C_3 sp3 Carbon -# C_22 carbon, sp2, 2 implicit hydrogens -# C_21 carbon, sp2, 1 implicit hydrogen -# C_2 sp2 Carbon -# C_R2 carbon, resonant, 2 implicit hydrogen -# C_R1 carbon, resonant, 1 implicit hydrogen -# C_R Resonant Carbon, i.e. in benzene -# C_11 carbon, sp1, 1 implicit hydrogen -# C_1 sp Carbon -# N_3 sp3 Nitrogen -# N_R Resonant Nitrogen, i.e. in pyridine -# N_2 sp2 Nitrogen -# N_1 sp Nitrogen -# O_3 sp3 Oxygen -# O_R Resonant Oxygen, i.e. in furan -# O_2 sp2 Oxygen -# O_1 sp Oxygen -# F_ Fluorine -# Cl Chlorine -# Br Bromine -# I_ Iodine -# Al3 sp3 Aluminium, e.g. in trialkylaluminium compounds -# Si3 sp3 Silicon, e.g. in silanes -# P_3 sp3 Phosphorous, e.g. in phosphanes -# S_3 sp3 Sulfur, e.g. in thiols, thioethers -# Ga3 sp3 Gallium -# Ge3 sp3 Germanium -# As3 sp3 Arsenic -# Se3 sp3 Selenium -# In3 sp3 Indium -# Sn3 sp3 Tin -# Sb3 sp3 Antimony -# Te3 sp3 Tellurium -# Na Sodium(+) ion -# Ca Calcium(++) ion -# Fe Iron(++) ion -# Zn Zinc(++) ion -# Ti titanium -# Tc technetium -# Ru ruthenium - -species -H_ core -H___A core -H___b core -B_3 core -B_2 core -C_34 core -C_33 core -C_32 core -C_31 core -C_3 core -C_22 core -C_21 core -C_2 core -C_R2 core -C_R1 core -C_R core -C_11 core -C_1 core -N_3 core -N_R core -N_2 core -N_1 core -O_3 core -O_R core -O_2 core -O_1 core -F_ core -Cl core -Br core -I_ core -Al3 core -Si3 core -P_3 core -S_3 core -Ga3 core -Ge3 core -As3 core -Se3 core -In3 core -Sn3 core -Sb3 core -Te3 core -Na core -Ca core -Fe core -Zn core -Ti core -Tc core -Ru core - -keyword molmec - -# -# Masses for consistency with Dreiding in MS and to handle implicit hydrogens -# -element -mass H_ 1.00800 -mass H___A 1.00800 -mass H___b 1.00800 -mass B_3 10.81000 -mass B_2 10.81000 -mass C_34 16.04300 -mass C_33 15.03500 -mass C_32 14.02700 -mass C_31 13.01900 -mass C_3 12.01100 -mass C_22 14.02700 -mass C_21 13.01900 -mass C_2 12.01100 -mass C_R2 14.02700 -mass C_R1 13.01900 -mass C_R 12.01100 -mass C_11 13.01900 -mass C_1 12.01100 -mass N_3 14.00670 -mass N_2 14.00670 -mass N_R 14.00670 -mass N_1 14.00670 -mass O_3 15.99940 -mass O_2 15.99940 -mass O_R 15.99940 -mass O_1 15.99940 -mass F_ 18.99840 -mass Al3 26.98150 -mass Si3 28.08600 -mass P_3 30.97380 -mass S_3 32.06000 -mass Cl 35.45300 -mass Ga3 69.72000 -mass Ge3 72.59000 -mass As3 74.92160 -mass Se3 78.96000 -mass Br 79.90400 -mass In3 114.82000 -mass Sn3 118.69000 -mass Sb3 121.75000 -mass Te3 127.60000 -mass I_ 126.90450 -mass Na 22.99000 -mass Ca 40.08000 -mass Ti 47.90000 -mass Fe 55.84700 -mass Zn 65.37700 -mass Tc 98.90620 -mass Ru 101.07000 -end -# -# Give covalent radii to ensure that bonding is consistent -# -rtol 1.1 -element -cova H 0.420 -cova B 0.800 -cova C 0.770 -cova N 0.702 -cova O 0.800 -cova F 0.611 -cova Al 1.047 -cova Si 0.937 -cova P 0.890 -cova S 1.040 -cova Cl 0.997 -cova Ga 1.210 -cova Ge 1.210 -cova As 1.210 -cova Se 1.210 -cova Br 1.167 -cova In 1.390 -cova Sn 1.373 -cova Sb 1.432 -cova Te 1.280 -cova I 1.360 -cova Na 0.970 -cova Ca 0.990 -cova Ti 1.000 -cova Fe 1.285 -cova Zn 1.330 -cova Tc 1.352 -cova Ru 1.330 -end - -harmonic bond kcal - H_ H_ 700.0 0.6500 - H___A H_ 700.0 0.6500 - H___A H___A 700.0 0.6500 - H___b H_ 700.0 0.8300 - H___b H___A 700.0 0.8300 - H___b H___b 700.0 1.0100 - B_3 H_ 700.0 1.2000 - B_3 H___A 700.0 1.2000 - B_3 H___b 700.0 1.3800 - B_3 B_3 700.0 1.7500 - B_2 H_ 700.0 1.1100 - B_2 H___A 700.0 1.1100 - B_2 H___b 700.0 1.2900 - B_2 B_3 700.0 1.6600 - B_2 B_2 1400.0 1.5700 - C_34 H_ 700.0 1.0900 - C_34 H___A 700.0 1.0900 - C_34 H___b 700.0 1.2700 - C_34 B_3 700.0 1.6400 - C_34 B_2 700.0 1.5500 - C_34 C_34 700.0 1.5300 - C_33 H_ 700.0 1.0900 - C_33 H___A 700.0 1.0900 - C_33 H___b 700.0 1.2700 - C_33 B_3 700.0 1.6400 - C_33 B_2 700.0 1.5500 - C_33 C_34 700.0 1.5300 - C_33 C_33 700.0 1.5300 - C_32 H_ 700.0 1.0900 - C_32 H___A 700.0 1.0900 - C_32 H___b 700.0 1.2700 - C_32 B_3 700.0 1.6400 - C_32 B_2 700.0 1.5500 - C_32 C_34 700.0 1.5300 - C_32 C_33 700.0 1.5300 - C_32 C_32 700.0 1.5300 - C_31 H_ 700.0 1.0900 - C_31 H___A 700.0 1.0900 - C_31 H___b 700.0 1.2700 - C_31 B_3 700.0 1.6400 - C_31 B_2 700.0 1.5500 - C_31 C_34 700.0 1.5300 - C_31 C_33 700.0 1.5300 - C_31 C_32 700.0 1.5300 - C_31 C_31 700.0 1.5300 - C_3 H_ 700.0 1.0900 - C_3 H___A 700.0 1.0900 - C_3 H___b 700.0 1.2700 - C_3 B_3 700.0 1.6400 - C_3 B_2 700.0 1.5500 - C_3 C_34 700.0 1.5300 - C_3 C_33 700.0 1.5300 - C_3 C_32 700.0 1.5300 - C_3 C_31 700.0 1.5300 - C_3 C_3 700.0 1.5300 - C_22 H_ 700.0 0.9900 - C_22 H___A 700.0 0.9900 - C_22 H___b 700.0 1.1700 - C_22 B_3 700.0 1.5400 - C_22 B_2 1400.0 1.4500 - C_22 C_34 700.0 1.4300 - C_22 C_33 700.0 1.4300 - C_22 C_32 700.0 1.4300 - C_22 C_31 700.0 1.4300 - C_22 C_3 700.0 1.4300 - C_22 C_22 1400.0 1.3300 - C_21 H_ 700.0 0.9900 - C_21 H___A 700.0 0.9900 - C_21 H___b 700.0 1.1700 - C_21 B_3 700.0 1.5400 - C_21 B_2 1400.0 1.4500 - C_21 C_34 700.0 1.4300 - C_21 C_33 700.0 1.4300 - C_21 C_32 700.0 1.4300 - C_21 C_31 700.0 1.4300 - C_21 C_3 700.0 1.4300 - C_21 C_22 1400.0 1.3300 - C_21 C_21 1400.0 1.3300 - C_2 H_ 700.0 0.9900 - C_2 H___A 700.0 0.9900 - C_2 H___b 700.0 1.1700 - C_2 B_3 700.0 1.5400 - C_2 B_2 1400.0 1.4500 - C_2 C_34 700.0 1.4300 - C_2 C_33 700.0 1.4300 - C_2 C_32 700.0 1.4300 - C_2 C_31 700.0 1.4300 - C_2 C_3 700.0 1.4300 - C_2 C_22 1400.0 1.3300 - C_2 C_21 1400.0 1.3300 - C_2 C_2 1400.0 1.3300 - C_R2 H_ 700.0 1.0200 - C_R2 H___A 700.0 1.0200 - C_R2 H___b 700.0 1.2000 - C_R2 B_3 700.0 1.5700 - C_R2 B_2 1400.0 1.4800 - C_R2 C_34 700.0 1.4600 - C_R2 C_33 700.0 1.4600 - C_R2 C_32 700.0 1.4600 - C_R2 C_31 700.0 1.4600 - C_R2 C_3 700.0 1.4600 - C_R2 C_22 1400.0 1.3600 - C_R2 C_21 1400.0 1.3600 - C_R2 C_2 1400.0 1.3600 - C_R2 C_R2 1050.0 1.3900 - C_R1 H_ 700.0 1.0200 - C_R1 H___A 700.0 1.0200 - C_R1 H___b 700.0 1.2000 - C_R1 B_3 700.0 1.5700 - C_R1 B_2 1400.0 1.4800 - C_R1 C_34 700.0 1.4600 - C_R1 C_33 700.0 1.4600 - C_R1 C_32 700.0 1.4600 - C_R1 C_31 700.0 1.4600 - C_R1 C_3 700.0 1.4600 - C_R1 C_22 1400.0 1.3600 - C_R1 C_21 1400.0 1.3600 - C_R1 C_2 1400.0 1.3600 - C_R1 C_R2 1050.0 1.3900 - C_R1 C_R1 1050.0 1.3900 - C_R H_ 700.0 1.0200 - C_R H___A 700.0 1.0200 - C_R H___b 700.0 1.2000 - C_R B_3 700.0 1.5700 - C_R B_2 1400.0 1.4800 - C_R C_34 700.0 1.4600 - C_R C_33 700.0 1.4600 - C_R C_32 700.0 1.4600 - C_R C_31 700.0 1.4600 - C_R C_3 700.0 1.4600 - C_R C_22 1400.0 1.3600 - C_R C_21 1400.0 1.3600 - C_R C_2 1400.0 1.3600 - C_R C_R2 1050.0 1.3900 - C_R C_R1 1050.0 1.3900 - C_R C_R 1050.0 1.3900 - C_11 H_ 700.0 0.9220 - C_11 H___A 700.0 0.9220 - C_11 H___b 700.0 1.1020 - C_11 B_3 700.0 1.4720 - C_11 B_2 700.0 1.3820 - C_11 C_34 700.0 1.3620 - C_11 C_33 700.0 1.3620 - C_11 C_32 700.0 1.3620 - C_11 C_31 700.0 1.3620 - C_11 C_3 700.0 1.3620 - C_11 C_22 700.0 1.2620 - C_11 C_21 700.0 1.2620 - C_11 C_2 700.0 1.2620 - C_11 C_R2 700.0 1.2920 - C_11 C_R1 700.0 1.2920 - C_11 C_R 700.0 1.2920 - C_11 C_11 2100.0 1.1940 - C_1 H_ 700.0 0.9220 - C_1 H___A 700.0 0.9220 - C_1 H___b 700.0 1.1020 - C_1 B_3 700.0 1.4720 - C_1 B_2 700.0 1.3820 - C_1 C_34 700.0 1.3620 - C_1 C_33 700.0 1.3620 - C_1 C_32 700.0 1.3620 - C_1 C_31 700.0 1.3620 - C_1 C_3 700.0 1.3620 - C_1 C_22 700.0 1.2620 - C_1 C_21 700.0 1.2620 - C_1 C_2 700.0 1.2620 - C_1 C_R2 700.0 1.2920 - C_1 C_R1 700.0 1.2920 - C_1 C_R 700.0 1.2920 - C_1 C_11 2100.0 1.1940 - C_1 C_1 2100.0 1.1940 - N_3 H_ 700.0 1.0220 - N_3 H___A 700.0 1.0220 - N_3 H___b 700.0 1.2020 - N_3 B_3 700.0 1.5720 - N_3 B_2 700.0 1.4820 - N_3 C_34 700.0 1.4620 - N_3 C_33 700.0 1.4620 - N_3 C_32 700.0 1.4620 - N_3 C_31 700.0 1.4620 - N_3 C_3 700.0 1.4620 - N_3 C_22 700.0 1.3620 - N_3 C_21 700.0 1.3620 - N_3 C_2 700.0 1.3620 - N_3 C_R2 700.0 1.3920 - N_3 C_R1 700.0 1.3920 - N_3 C_R 700.0 1.3920 - N_3 C_11 700.0 1.2940 - N_3 C_1 700.0 1.2940 - N_3 N_3 700.0 1.3940 - N_2 H_ 700.0 0.9350 - N_2 H___A 700.0 0.9350 - N_2 H___b 700.0 1.1150 - N_2 B_3 700.0 1.4850 - N_2 B_2 1400.0 1.3950 - N_2 C_34 700.0 1.3750 - N_2 C_33 700.0 1.3750 - N_2 C_32 700.0 1.3750 - N_2 C_31 700.0 1.3750 - N_2 C_3 700.0 1.3750 - N_2 C_22 1400.0 1.2750 - N_2 C_21 1400.0 1.2750 - N_2 C_2 1400.0 1.2750 - N_2 C_R2 1400.0 1.3050 - N_2 C_R1 1400.0 1.3050 - N_2 C_R 1400.0 1.3050 - N_2 C_11 700.0 1.2070 - N_2 C_1 700.0 1.2070 - N_2 N_3 700.0 1.3070 - N_2 N_2 1400.0 1.2200 - N_R H_ 700.0 0.9700 - N_R H___A 700.0 0.9700 - N_R H___b 700.0 1.1500 - N_R B_3 700.0 1.5200 - N_R B_2 1400.0 1.4300 - N_R C_34 700.0 1.4100 - N_R C_33 700.0 1.4100 - N_R C_32 700.0 1.4100 - N_R C_31 700.0 1.4100 - N_R C_3 700.0 1.4100 - N_R C_22 1400.0 1.3100 - N_R C_21 1400.0 1.3100 - N_R C_2 1400.0 1.3100 - N_R C_R2 1050.0 1.3400 - N_R C_R1 1050.0 1.3400 - N_R C_R 1050.0 1.3400 - N_R C_11 700.0 1.2420 - N_R C_1 700.0 1.2420 - N_R N_3 700.0 1.3420 - N_R N_2 1400.0 1.2550 - N_R N_R 1050.0 1.2900 - N_1 H_ 700.0 0.8760 - N_1 H___A 700.0 0.8760 - N_1 H___b 700.0 1.0560 - N_1 B_3 700.0 1.4260 - N_1 B_2 700.0 1.3360 - N_1 C_34 700.0 1.3160 - N_1 C_33 700.0 1.3160 - N_1 C_32 700.0 1.3160 - N_1 C_31 700.0 1.3160 - N_1 C_3 700.0 1.3160 - N_1 C_22 700.0 1.2160 - N_1 C_21 700.0 1.2160 - N_1 C_2 700.0 1.2160 - N_1 C_R2 700.0 1.2460 - N_1 C_R1 700.0 1.2460 - N_1 C_R 700.0 1.2460 - N_1 C_11 2100.0 1.1480 - N_1 C_1 2100.0 1.1480 - N_1 N_3 700.0 1.2480 - N_1 N_2 700.0 1.1610 - N_1 N_R 700.0 1.1960 - N_1 N_1 2100.0 1.1020 - O_3 H_ 700.0 0.9800 - O_3 H___A 700.0 0.9800 - O_3 H___b 700.0 1.1600 - O_3 B_3 700.0 1.5300 - O_3 B_2 700.0 1.4400 - O_3 C_34 700.0 1.4200 - O_3 C_33 700.0 1.4200 - O_3 C_32 700.0 1.4200 - O_3 C_31 700.0 1.4200 - O_3 C_3 700.0 1.4200 - O_3 C_22 700.0 1.3200 - O_3 C_21 700.0 1.3200 - O_3 C_2 700.0 1.3200 - O_3 C_R2 700.0 1.3500 - O_3 C_R1 700.0 1.3500 - O_3 C_R 700.0 1.3500 - O_3 C_11 700.0 1.2520 - O_3 C_1 700.0 1.2520 - O_3 N_3 700.0 1.3520 - O_3 N_2 700.0 1.2650 - O_3 N_R 700.0 1.3000 - O_3 N_1 700.0 1.2060 - O_3 O_3 700.0 1.3100 - O_2 H_ 700.0 0.8800 - O_2 H___A 700.0 0.8800 - O_2 H___b 700.0 1.0600 - O_2 B_3 700.0 1.4300 - O_2 B_2 1400.0 1.3400 - O_2 C_34 700.0 1.3200 - O_2 C_33 700.0 1.3200 - O_2 C_32 700.0 1.3200 - O_2 C_31 700.0 1.3200 - O_2 C_3 700.0 1.3200 - O_2 C_22 1400.0 1.2200 - O_2 C_21 1400.0 1.2200 - O_2 C_2 1400.0 1.2200 - O_2 C_R2 1400.0 1.2500 - O_2 C_R1 1400.0 1.2500 - O_2 C_R 1400.0 1.2500 - O_2 C_11 1400.0 1.1520 - O_2 C_1 1400.0 1.1520 - O_2 N_3 700.0 1.2520 - O_2 N_2 1400.0 1.1650 - O_2 N_R 1400.0 1.2000 - O_2 N_1 700.0 1.1060 - O_2 O_3 700.0 1.2100 - O_2 O_2 1400.0 1.1100 - O_R H_ 700.0 0.9800 - O_R H___A 700.0 0.9800 - O_R H___b 700.0 1.1600 - O_R B_3 700.0 1.5300 - O_R B_2 1400.0 1.4400 - O_R C_34 700.0 1.4200 - O_R C_33 700.0 1.4200 - O_R C_32 700.0 1.4200 - O_R C_31 700.0 1.4200 - O_R C_3 700.0 1.4200 - O_R C_22 1400.0 1.3200 - O_R C_21 1400.0 1.3200 - O_R C_2 1400.0 1.3200 - O_R C_R2 1050.0 1.3500 - O_R C_R1 1050.0 1.3500 - O_R C_R 1050.0 1.3500 - O_R C_11 700.0 1.2520 - O_R C_1 700.0 1.2520 - O_R N_3 700.0 1.3520 - O_R N_2 1400.0 1.2650 - O_R N_R 1050.0 1.3000 - O_R N_1 700.0 1.2060 - O_R O_3 700.0 1.3100 - O_R O_2 1400.0 1.2100 - O_R O_R 1050.0 1.3100 - O_1 H_ 700.0 0.8480 - O_1 H___A 700.0 0.8480 - O_1 H___b 700.0 1.0280 - O_1 B_3 700.0 1.3980 - O_1 B_2 700.0 1.3080 - O_1 C_34 700.0 1.2880 - O_1 C_33 700.0 1.2880 - O_1 C_32 700.0 1.2880 - O_1 C_31 700.0 1.2880 - O_1 C_3 700.0 1.2880 - O_1 C_22 700.0 1.1880 - O_1 C_21 700.0 1.1880 - O_1 C_2 700.0 1.1880 - O_1 C_R2 700.0 1.2180 - O_1 C_R1 700.0 1.2180 - O_1 C_R 700.0 1.2180 - O_1 C_11 2100.0 1.1200 - O_1 C_1 2100.0 1.1200 - O_1 N_3 700.0 1.2200 - O_1 N_2 700.0 1.1330 - O_1 N_R 700.0 1.1680 - O_1 N_1 2100.0 1.0740 - O_1 O_3 700.0 1.1780 - O_1 O_2 700.0 1.0780 - O_1 O_R 700.0 1.1780 - O_1 O_1 2100.0 1.0460 - F_ H_ 700.0 0.9310 - F_ H___A 700.0 0.9310 - F_ H___b 700.0 1.1110 - F_ B_3 700.0 1.4810 - F_ B_2 700.0 1.3910 - F_ C_34 700.0 1.3710 - F_ C_33 700.0 1.3710 - F_ C_32 700.0 1.3710 - F_ C_31 700.0 1.3710 - F_ C_3 700.0 1.3710 - F_ C_22 700.0 1.2710 - F_ C_21 700.0 1.2710 - F_ C_2 700.0 1.2710 - F_ C_R2 700.0 1.3010 - F_ C_R1 700.0 1.3010 - F_ C_R 700.0 1.3010 - F_ C_11 700.0 1.2030 - F_ C_1 700.0 1.2030 - F_ N_3 700.0 1.3030 - F_ N_2 700.0 1.2160 - F_ N_R 700.0 1.2510 - F_ N_1 700.0 1.1570 - F_ O_3 700.0 1.2610 - F_ O_2 700.0 1.1610 - F_ O_R 700.0 1.2610 - F_ O_1 700.0 1.1290 - F_ F_ 700.0 1.2120 - Al3 H_ 700.0 1.3670 - Al3 H___A 700.0 1.3670 - Al3 H___b 700.0 1.5470 - Al3 B_3 700.0 1.9170 - Al3 B_2 700.0 1.8270 - Al3 C_34 700.0 1.8070 - Al3 C_33 700.0 1.8070 - Al3 C_32 700.0 1.8070 - Al3 C_31 700.0 1.8070 - Al3 C_3 700.0 1.8070 - Al3 C_22 700.0 1.7070 - Al3 C_21 700.0 1.7070 - Al3 C_2 700.0 1.7070 - Al3 C_R2 700.0 1.7370 - Al3 C_R1 700.0 1.7370 - Al3 C_R 700.0 1.7370 - Al3 C_11 700.0 1.6390 - Al3 C_1 700.0 1.6390 - Al3 N_3 700.0 1.7390 - Al3 N_2 700.0 1.6520 - Al3 N_R 700.0 1.6870 - Al3 N_1 700.0 1.5930 - Al3 O_3 700.0 1.6970 - Al3 O_2 700.0 1.5970 - Al3 O_R 700.0 1.6970 - Al3 O_1 700.0 1.5650 - Al3 F_ 700.0 1.6480 - Al3 Al3 700.0 2.0840 - Si3 H_ 700.0 1.2570 - Si3 H___A 700.0 1.2570 - Si3 H___b 700.0 1.4370 - Si3 B_3 700.0 1.8070 - Si3 B_2 700.0 1.7170 - Si3 C_34 700.0 1.6970 - Si3 C_33 700.0 1.6970 - Si3 C_32 700.0 1.6970 - Si3 C_31 700.0 1.6970 - Si3 C_3 700.0 1.6970 - Si3 C_22 700.0 1.5970 - Si3 C_21 700.0 1.5970 - Si3 C_2 700.0 1.5970 - Si3 C_R2 700.0 1.6270 - Si3 C_R1 700.0 1.6270 - Si3 C_R 700.0 1.6270 - Si3 C_11 700.0 1.5290 - Si3 C_1 700.0 1.5290 - Si3 N_3 700.0 1.6290 - Si3 N_2 700.0 1.5420 - Si3 N_R 700.0 1.5770 - Si3 N_1 700.0 1.4830 - Si3 O_3 700.0 1.5870 - Si3 O_2 700.0 1.4870 - Si3 O_R 700.0 1.5870 - Si3 O_1 700.0 1.4550 - Si3 F_ 700.0 1.5380 - Si3 Al3 700.0 1.9740 - Si3 Si3 700.0 1.8640 - P_3 H_ 700.0 1.2100 - P_3 H___A 700.0 1.2100 - P_3 H___b 700.0 1.3900 - P_3 B_3 700.0 1.7600 - P_3 B_2 700.0 1.6700 - P_3 C_34 700.0 1.6500 - P_3 C_33 700.0 1.6500 - P_3 C_32 700.0 1.6500 - P_3 C_31 700.0 1.6500 - P_3 C_3 700.0 1.6500 - P_3 C_22 700.0 1.5500 - P_3 C_21 700.0 1.5500 - P_3 C_2 700.0 1.5500 - P_3 C_R2 700.0 1.5800 - P_3 C_R1 700.0 1.5800 - P_3 C_R 700.0 1.5800 - P_3 C_11 700.0 1.4820 - P_3 C_1 700.0 1.4820 - P_3 N_3 700.0 1.5820 - P_3 N_2 700.0 1.4950 - P_3 N_R 700.0 1.5300 - P_3 N_1 700.0 1.4360 - P_3 O_3 700.0 1.5400 - P_3 O_2 700.0 1.4400 - P_3 O_R 700.0 1.5400 - P_3 O_1 700.0 1.4080 - P_3 F_ 700.0 1.4910 - P_3 Al3 700.0 1.9270 - P_3 Si3 700.0 1.8170 - P_3 P_3 700.0 1.7700 - S_3 H_ 700.0 1.3600 - S_3 H___A 700.0 1.3600 - S_3 H___b 700.0 1.5400 - S_3 B_3 700.0 1.9100 - S_3 B_2 700.0 1.8200 - S_3 C_34 700.0 1.8000 - S_3 C_33 700.0 1.8000 - S_3 C_32 700.0 1.8000 - S_3 C_31 700.0 1.8000 - S_3 C_3 700.0 1.8000 - S_3 C_22 700.0 1.7000 - S_3 C_21 700.0 1.7000 - S_3 C_2 700.0 1.7000 - S_3 C_R2 700.0 1.7300 - S_3 C_R1 700.0 1.7300 - S_3 C_R 700.0 1.7300 - S_3 C_11 700.0 1.6320 - S_3 C_1 700.0 1.6320 - S_3 N_3 700.0 1.7320 - S_3 N_2 700.0 1.6450 - S_3 N_R 700.0 1.6800 - S_3 N_1 700.0 1.5860 - S_3 O_3 700.0 1.6900 - S_3 O_2 700.0 1.5900 - S_3 O_R 700.0 1.6900 - S_3 O_1 700.0 1.5580 - S_3 F_ 700.0 1.6410 - S_3 Al3 700.0 2.0770 - S_3 Si3 700.0 1.9670 - S_3 P_3 700.0 1.9200 - S_3 S_3 700.0 2.0700 - Cl H_ 700.0 1.3170 - Cl H___A 700.0 1.3170 - Cl H___b 700.0 1.4970 - Cl B_3 700.0 1.8670 - Cl B_2 700.0 1.7770 - Cl C_34 700.0 1.7570 - Cl C_33 700.0 1.7570 - Cl C_32 700.0 1.7570 - Cl C_31 700.0 1.7570 - Cl C_3 700.0 1.7570 - Cl C_22 700.0 1.6570 - Cl C_21 700.0 1.6570 - Cl C_2 700.0 1.6570 - Cl C_R2 700.0 1.6870 - Cl C_R1 700.0 1.6870 - Cl C_R 700.0 1.6870 - Cl C_11 700.0 1.5890 - Cl C_1 700.0 1.5890 - Cl N_3 700.0 1.6890 - Cl N_2 700.0 1.6020 - Cl N_R 700.0 1.6370 - Cl N_1 700.0 1.5430 - Cl O_3 700.0 1.6470 - Cl O_2 700.0 1.5470 - Cl O_R 700.0 1.6470 - Cl O_1 700.0 1.5150 - Cl F_ 700.0 1.5980 - Cl Al3 700.0 2.0340 - Cl Si3 700.0 1.9240 - Cl P_3 700.0 1.8770 - Cl S_3 700.0 2.0270 - Cl Cl 700.0 1.9840 - Ga3 H_ 700.0 1.5300 - Ga3 H___A 700.0 1.5300 - Ga3 H___b 700.0 1.7100 - Ga3 B_3 700.0 2.0800 - Ga3 B_2 700.0 1.9900 - Ga3 C_34 700.0 1.9700 - Ga3 C_33 700.0 1.9700 - Ga3 C_32 700.0 1.9700 - Ga3 C_31 700.0 1.9700 - Ga3 C_3 700.0 1.9700 - Ga3 C_22 700.0 1.8700 - Ga3 C_21 700.0 1.8700 - Ga3 C_2 700.0 1.8700 - Ga3 C_R2 700.0 1.9000 - Ga3 C_R1 700.0 1.9000 - Ga3 C_R 700.0 1.9000 - Ga3 C_11 700.0 1.8020 - Ga3 C_1 700.0 1.8020 - Ga3 N_3 700.0 1.9020 - Ga3 N_2 700.0 1.8150 - Ga3 N_R 700.0 1.8500 - Ga3 N_1 700.0 1.7560 - Ga3 O_3 700.0 1.8600 - Ga3 O_2 700.0 1.7600 - Ga3 O_R 700.0 1.8600 - Ga3 O_1 700.0 1.7280 - Ga3 F_ 700.0 1.8110 - Ga3 Al3 700.0 2.2470 - Ga3 Si3 700.0 2.1370 - Ga3 P_3 700.0 2.0900 - Ga3 S_3 700.0 2.2400 - Ga3 Cl 700.0 2.1970 - Ga3 Ga3 700.0 2.4100 - Ge3 H_ 700.0 1.5300 - Ge3 H___A 700.0 1.5300 - Ge3 H___b 700.0 1.7100 - Ge3 B_3 700.0 2.0800 - Ge3 B_2 700.0 1.9900 - Ge3 C_34 700.0 1.9700 - Ge3 C_33 700.0 1.9700 - Ge3 C_32 700.0 1.9700 - Ge3 C_31 700.0 1.9700 - Ge3 C_3 700.0 1.9700 - Ge3 C_22 700.0 1.8700 - Ge3 C_21 700.0 1.8700 - Ge3 C_2 700.0 1.8700 - Ge3 C_R2 700.0 1.9000 - Ge3 C_R1 700.0 1.9000 - Ge3 C_R 700.0 1.9000 - Ge3 C_11 700.0 1.8020 - Ge3 C_1 700.0 1.8020 - Ge3 N_3 700.0 1.9020 - Ge3 N_2 700.0 1.8150 - Ge3 N_R 700.0 1.8500 - Ge3 N_1 700.0 1.7560 - Ge3 O_3 700.0 1.8600 - Ge3 O_2 700.0 1.7600 - Ge3 O_R 700.0 1.8600 - Ge3 O_1 700.0 1.7280 - Ge3 F_ 700.0 1.8110 - Ge3 Al3 700.0 2.2470 - Ge3 Si3 700.0 2.1370 - Ge3 P_3 700.0 2.0900 - Ge3 S_3 700.0 2.2400 - Ge3 Cl 700.0 2.1970 - Ge3 Ga3 700.0 2.4100 - Ge3 Ge3 700.0 2.4100 - As3 H_ 700.0 1.5300 - As3 H___A 700.0 1.5300 - As3 H___b 700.0 1.7100 - As3 B_3 700.0 2.0800 - As3 B_2 700.0 1.9900 - As3 C_34 700.0 1.9700 - As3 C_33 700.0 1.9700 - As3 C_32 700.0 1.9700 - As3 C_31 700.0 1.9700 - As3 C_3 700.0 1.9700 - As3 C_22 700.0 1.8700 - As3 C_21 700.0 1.8700 - As3 C_2 700.0 1.8700 - As3 C_R2 700.0 1.9000 - As3 C_R1 700.0 1.9000 - As3 C_R 700.0 1.9000 - As3 C_11 700.0 1.8020 - As3 C_1 700.0 1.8020 - As3 N_3 700.0 1.9020 - As3 N_2 700.0 1.8150 - As3 N_R 700.0 1.8500 - As3 N_1 700.0 1.7560 - As3 O_3 700.0 1.8600 - As3 O_2 700.0 1.7600 - As3 O_R 700.0 1.8600 - As3 O_1 700.0 1.7280 - As3 F_ 700.0 1.8110 - As3 Al3 700.0 2.2470 - As3 Si3 700.0 2.1370 - As3 P_3 700.0 2.0900 - As3 S_3 700.0 2.2400 - As3 Cl 700.0 2.1970 - As3 Ga3 700.0 2.4100 - As3 Ge3 700.0 2.4100 - As3 As3 700.0 2.4100 - Se3 H_ 700.0 1.5300 - Se3 H___A 700.0 1.5300 - Se3 H___b 700.0 1.7100 - Se3 B_3 700.0 2.0800 - Se3 B_2 700.0 1.9900 - Se3 C_34 700.0 1.9700 - Se3 C_33 700.0 1.9700 - Se3 C_32 700.0 1.9700 - Se3 C_31 700.0 1.9700 - Se3 C_3 700.0 1.9700 - Se3 C_22 700.0 1.8700 - Se3 C_21 700.0 1.8700 - Se3 C_2 700.0 1.8700 - Se3 C_R2 700.0 1.9000 - Se3 C_R1 700.0 1.9000 - Se3 C_R 700.0 1.9000 - Se3 C_11 700.0 1.8020 - Se3 C_1 700.0 1.8020 - Se3 N_3 700.0 1.9020 - Se3 N_2 700.0 1.8150 - Se3 N_R 700.0 1.8500 - Se3 N_1 700.0 1.7560 - Se3 O_3 700.0 1.8600 - Se3 O_2 700.0 1.7600 - Se3 O_R 700.0 1.8600 - Se3 O_1 700.0 1.7280 - Se3 F_ 700.0 1.8110 - Se3 Al3 700.0 2.2470 - Se3 Si3 700.0 2.1370 - Se3 P_3 700.0 2.0900 - Se3 S_3 700.0 2.2400 - Se3 Cl 700.0 2.1970 - Se3 Ga3 700.0 2.4100 - Se3 Ge3 700.0 2.4100 - Se3 As3 700.0 2.4100 - Se3 Se3 700.0 2.4100 - Br H_ 700.0 1.4870 - Br H___A 700.0 1.4870 - Br H___b 700.0 1.6670 - Br B_3 700.0 2.0370 - Br B_2 700.0 1.9470 - Br C_34 700.0 1.9270 - Br C_33 700.0 1.9270 - Br C_32 700.0 1.9270 - Br C_31 700.0 1.9270 - Br C_3 700.0 1.9270 - Br C_22 700.0 1.8270 - Br C_21 700.0 1.8270 - Br C_2 700.0 1.8270 - Br C_R2 700.0 1.8570 - Br C_R1 700.0 1.8570 - Br C_R 700.0 1.8570 - Br C_11 700.0 1.7590 - Br C_1 700.0 1.7590 - Br N_3 700.0 1.8590 - Br N_2 700.0 1.7720 - Br N_R 700.0 1.8070 - Br N_1 700.0 1.7130 - Br O_3 700.0 1.8170 - Br O_2 700.0 1.7170 - Br O_R 700.0 1.8170 - Br O_1 700.0 1.6850 - Br F_ 700.0 1.7680 - Br Al3 700.0 2.2040 - Br Si3 700.0 2.0940 - Br P_3 700.0 2.0470 - Br S_3 700.0 2.1970 - Br Cl 700.0 2.1540 - Br Ga3 700.0 2.3670 - Br Ge3 700.0 2.3670 - Br As3 700.0 2.3670 - Br Se3 700.0 2.3670 - Br Br 700.0 2.3240 - In3 H_ 700.0 1.7100 - In3 H___A 700.0 1.7100 - In3 H___b 700.0 1.8900 - In3 B_3 700.0 2.2600 - In3 B_2 700.0 2.1700 - In3 C_34 700.0 2.1500 - In3 C_33 700.0 2.1500 - In3 C_32 700.0 2.1500 - In3 C_31 700.0 2.1500 - In3 C_3 700.0 2.1500 - In3 C_22 700.0 2.0500 - In3 C_21 700.0 2.0500 - In3 C_2 700.0 2.0500 - In3 C_R2 700.0 2.0800 - In3 C_R1 700.0 2.0800 - In3 C_R 700.0 2.0800 - In3 C_11 700.0 1.9820 - In3 C_1 700.0 1.9820 - In3 N_3 700.0 2.0820 - In3 N_2 700.0 1.9950 - In3 N_R 700.0 2.0300 - In3 N_1 700.0 1.9360 - In3 O_3 700.0 2.0400 - In3 O_2 700.0 1.9400 - In3 O_R 700.0 2.0400 - In3 O_1 700.0 1.9080 - In3 F_ 700.0 1.9910 - In3 Al3 700.0 2.4270 - In3 Si3 700.0 2.3170 - In3 P_3 700.0 2.2700 - In3 S_3 700.0 2.4200 - In3 Cl 700.0 2.3770 - In3 Ga3 700.0 2.5900 - In3 Ge3 700.0 2.5900 - In3 As3 700.0 2.5900 - In3 Se3 700.0 2.5900 - In3 Br 700.0 2.5470 - In3 In3 700.0 2.7700 - Sn3 H_ 700.0 1.6930 - Sn3 H___A 700.0 1.6930 - Sn3 H___b 700.0 1.8730 - Sn3 B_3 700.0 2.2430 - Sn3 B_2 700.0 2.1530 - Sn3 C_34 700.0 2.1330 - Sn3 C_33 700.0 2.1330 - Sn3 C_32 700.0 2.1330 - Sn3 C_31 700.0 2.1330 - Sn3 C_3 700.0 2.1330 - Sn3 C_22 700.0 2.0330 - Sn3 C_21 700.0 2.0330 - Sn3 C_2 700.0 2.0330 - Sn3 C_R2 700.0 2.0630 - Sn3 C_R1 700.0 2.0630 - Sn3 C_R 700.0 2.0630 - Sn3 C_11 700.0 1.9650 - Sn3 C_1 700.0 1.9650 - Sn3 N_3 700.0 2.0650 - Sn3 N_2 700.0 1.9780 - Sn3 N_R 700.0 2.0130 - Sn3 N_1 700.0 1.9190 - Sn3 O_3 700.0 2.0230 - Sn3 O_2 700.0 1.9230 - Sn3 O_R 700.0 2.0230 - Sn3 O_1 700.0 1.8910 - Sn3 F_ 700.0 1.9740 - Sn3 Al3 700.0 2.4100 - Sn3 Si3 700.0 2.3000 - Sn3 P_3 700.0 2.2530 - Sn3 S_3 700.0 2.4030 - Sn3 Cl 700.0 2.3600 - Sn3 Ga3 700.0 2.5730 - Sn3 Ge3 700.0 2.5730 - Sn3 As3 700.0 2.5730 - Sn3 Se3 700.0 2.5730 - Sn3 Br 700.0 2.5300 - Sn3 In3 700.0 2.7530 - Sn3 Sn3 700.0 2.7360 - Sb3 H_ 700.0 1.7520 - Sb3 H___A 700.0 1.7520 - Sb3 H___b 700.0 1.9320 - Sb3 B_3 700.0 2.3020 - Sb3 B_2 700.0 2.2120 - Sb3 C_34 700.0 2.1920 - Sb3 C_33 700.0 2.1920 - Sb3 C_32 700.0 2.1920 - Sb3 C_31 700.0 2.1920 - Sb3 C_3 700.0 2.1920 - Sb3 C_22 700.0 2.0920 - Sb3 C_21 700.0 2.0920 - Sb3 C_2 700.0 2.0920 - Sb3 C_R2 700.0 2.1220 - Sb3 C_R1 700.0 2.1220 - Sb3 C_R 700.0 2.1220 - Sb3 C_11 700.0 2.0240 - Sb3 C_1 700.0 2.0240 - Sb3 N_3 700.0 2.1240 - Sb3 N_2 700.0 2.0370 - Sb3 N_R 700.0 2.0720 - Sb3 N_1 700.0 1.9780 - Sb3 O_3 700.0 2.0820 - Sb3 O_2 700.0 1.9820 - Sb3 O_R 700.0 2.0820 - Sb3 O_1 700.0 1.9500 - Sb3 F_ 700.0 2.0330 - Sb3 Al3 700.0 2.4690 - Sb3 Si3 700.0 2.3590 - Sb3 P_3 700.0 2.3120 - Sb3 S_3 700.0 2.4620 - Sb3 Cl 700.0 2.4190 - Sb3 Ga3 700.0 2.6320 - Sb3 Ge3 700.0 2.6320 - Sb3 As3 700.0 2.6320 - Sb3 Se3 700.0 2.6320 - Sb3 Br 700.0 2.5890 - Sb3 In3 700.0 2.8120 - Sb3 Sn3 700.0 2.7950 - Sb3 Sb3 700.0 2.8540 - Te3 H_ 700.0 1.6000 - Te3 H___A 700.0 1.6000 - Te3 H___b 700.0 1.7800 - Te3 B_3 700.0 2.1500 - Te3 B_2 700.0 2.0600 - Te3 C_34 700.0 2.0400 - Te3 C_33 700.0 2.0400 - Te3 C_32 700.0 2.0400 - Te3 C_31 700.0 2.0400 - Te3 C_3 700.0 2.0400 - Te3 C_22 700.0 1.9400 - Te3 C_21 700.0 1.9400 - Te3 C_2 700.0 1.9400 - Te3 C_R2 700.0 1.9700 - Te3 C_R1 700.0 1.9700 - Te3 C_R 700.0 1.9700 - Te3 C_11 700.0 1.8720 - Te3 C_1 700.0 1.8720 - Te3 N_3 700.0 1.9720 - Te3 N_2 700.0 1.8850 - Te3 N_R 700.0 1.9200 - Te3 N_1 700.0 1.8260 - Te3 O_3 700.0 1.9300 - Te3 O_2 700.0 1.8300 - Te3 O_R 700.0 1.9300 - Te3 O_1 700.0 1.7980 - Te3 F_ 700.0 1.8810 - Te3 Al3 700.0 2.3170 - Te3 Si3 700.0 2.2070 - Te3 P_3 700.0 2.1600 - Te3 S_3 700.0 2.3100 - Te3 Cl 700.0 2.2670 - Te3 Ga3 700.0 2.4800 - Te3 Ge3 700.0 2.4800 - Te3 As3 700.0 2.4800 - Te3 Se3 700.0 2.4800 - Te3 Br 700.0 2.4370 - Te3 In3 700.0 2.6600 - Te3 Sn3 700.0 2.6430 - Te3 Sb3 700.0 2.7020 - Te3 Te3 700.0 2.5500 - I_ H_ 700.0 1.6800 - I_ H___A 700.0 1.6800 - I_ H___b 700.0 1.8600 - I_ B_3 700.0 2.2300 - I_ B_2 700.0 2.1400 - I_ C_34 700.0 2.1200 - I_ C_33 700.0 2.1200 - I_ C_32 700.0 2.1200 - I_ C_31 700.0 2.1200 - I_ C_3 700.0 2.1200 - I_ C_22 700.0 2.0200 - I_ C_21 700.0 2.0200 - I_ C_2 700.0 2.0200 - I_ C_R2 700.0 2.0500 - I_ C_R1 700.0 2.0500 - I_ C_R 700.0 2.0500 - I_ C_11 700.0 1.9520 - I_ C_1 700.0 1.9520 - I_ N_3 700.0 2.0520 - I_ N_2 700.0 1.9650 - I_ N_R 700.0 2.0000 - I_ N_1 700.0 1.9060 - I_ O_3 700.0 2.0100 - I_ O_2 700.0 1.9100 - I_ O_R 700.0 2.0100 - I_ O_1 700.0 1.8780 - I_ F_ 700.0 1.9610 - I_ Al3 700.0 2.3970 - I_ Si3 700.0 2.2870 - I_ P_3 700.0 2.2400 - I_ S_3 700.0 2.3900 - I_ Cl 700.0 2.3470 - I_ Ga3 700.0 2.5600 - I_ Ge3 700.0 2.5600 - I_ As3 700.0 2.5600 - I_ Se3 700.0 2.5600 - I_ Br 700.0 2.5170 - I_ In3 700.0 2.7400 - I_ Sn3 700.0 2.7230 - I_ Sb3 700.0 2.7820 - I_ Te3 700.0 2.6300 - I_ I_ 700.0 2.7100 - Na H_ 700.0 2.1800 - Na H___A 700.0 2.1800 - Na H___b 700.0 2.3600 - Na B_3 700.0 2.7300 - Na B_2 700.0 2.6400 - Na C_34 700.0 2.6200 - Na C_33 700.0 2.6200 - Na C_32 700.0 2.6200 - Na C_31 700.0 2.6200 - Na C_3 700.0 2.6200 - Na C_22 700.0 2.5200 - Na C_21 700.0 2.5200 - Na C_2 700.0 2.5200 - Na C_R2 700.0 2.5500 - Na C_R1 700.0 2.5500 - Na C_R 700.0 2.5500 - Na C_11 700.0 2.4520 - Na C_1 700.0 2.4520 - Na N_3 700.0 2.5520 - Na N_2 700.0 2.4650 - Na N_R 700.0 2.5000 - Na N_1 700.0 2.4060 - Na O_3 700.0 2.5100 - Na O_2 700.0 2.4100 - Na O_R 700.0 2.5100 - Na O_1 700.0 2.3780 - Na F_ 700.0 2.4610 - Na Al3 700.0 2.8970 - Na Si3 700.0 2.7870 - Na P_3 700.0 2.7400 - Na S_3 700.0 2.8900 - Na Cl 700.0 2.8470 - Na Ga3 700.0 3.0600 - Na Ge3 700.0 3.0600 - Na As3 700.0 3.0600 - Na Se3 700.0 3.0600 - Na Br 700.0 3.0170 - Na In3 700.0 3.2400 - Na Sn3 700.0 3.2230 - Na Sb3 700.0 3.2820 - Na Te3 700.0 3.1300 - Na I_ 700.0 3.2100 - Na Na 700.0 3.7100 - Ca H_ 700.0 2.2600 - Ca H___A 700.0 2.2600 - Ca H___b 700.0 2.4400 - Ca B_3 700.0 2.8100 - Ca B_2 700.0 2.7200 - Ca C_34 700.0 2.7000 - Ca C_33 700.0 2.7000 - Ca C_32 700.0 2.7000 - Ca C_31 700.0 2.7000 - Ca C_3 700.0 2.7000 - Ca C_22 700.0 2.6000 - Ca C_21 700.0 2.6000 - Ca C_2 700.0 2.6000 - Ca C_R2 700.0 2.6300 - Ca C_R1 700.0 2.6300 - Ca C_R 700.0 2.6300 - Ca C_11 700.0 2.5320 - Ca C_1 700.0 2.5320 - Ca N_3 700.0 2.6320 - Ca N_2 700.0 2.5450 - Ca N_R 700.0 2.5800 - Ca N_1 700.0 2.4860 - Ca O_3 700.0 2.5900 - Ca O_2 700.0 2.4900 - Ca O_R 700.0 2.5900 - Ca O_1 700.0 2.4580 - Ca F_ 700.0 2.5410 - Ca Al3 700.0 2.9770 - Ca Si3 700.0 2.8670 - Ca P_3 700.0 2.8200 - Ca S_3 700.0 2.9700 - Ca Cl 700.0 2.9270 - Ca Ga3 700.0 3.1400 - Ca Ge3 700.0 3.1400 - Ca As3 700.0 3.1400 - Ca Se3 700.0 3.1400 - Ca Br 700.0 3.0970 - Ca In3 700.0 3.3200 - Ca Sn3 700.0 3.3030 - Ca Sb3 700.0 3.3620 - Ca Te3 700.0 3.2100 - Ca I_ 700.0 3.2900 - Ca Na 700.0 3.7900 - Ca Ca 700.0 3.8700 - Ti H_ 700.0 1.7500 - Ti H___A 700.0 1.7500 - Ti H___b 700.0 1.9300 - Ti B_3 700.0 2.3000 - Ti B_2 700.0 2.2100 - Ti C_34 700.0 2.1900 - Ti C_33 700.0 2.1900 - Ti C_32 700.0 2.1900 - Ti C_31 700.0 2.1900 - Ti C_3 700.0 2.1900 - Ti C_22 700.0 2.0900 - Ti C_21 700.0 2.0900 - Ti C_2 700.0 2.0900 - Ti C_R2 700.0 2.1200 - Ti C_R1 700.0 2.1200 - Ti C_R 700.0 2.1200 - Ti C_11 700.0 2.0220 - Ti C_1 700.0 2.0220 - Ti N_3 700.0 2.1220 - Ti N_2 700.0 2.0350 - Ti N_R 700.0 2.0700 - Ti N_1 700.0 1.9760 - Ti O_3 700.0 2.0800 - Ti O_2 700.0 1.9800 - Ti O_R 700.0 2.0800 - Ti O_1 700.0 1.9480 - Ti F_ 700.0 2.0310 - Ti Al3 700.0 2.4670 - Ti Si3 700.0 2.3570 - Ti P_3 700.0 2.3100 - Ti S_3 700.0 2.4600 - Ti Cl 700.0 2.4170 - Ti Ga3 700.0 2.6300 - Ti Ge3 700.0 2.6300 - Ti As3 700.0 2.6300 - Ti Se3 700.0 2.6300 - Ti Br 700.0 2.5870 - Ti In3 700.0 2.8100 - Ti Sn3 700.0 2.7930 - Ti Sb3 700.0 2.8520 - Ti Te3 700.0 2.7000 - Ti I_ 700.0 2.7800 - Ti Na 700.0 3.2800 - Ti Ca 700.0 3.3600 - Ti Ti 700.0 2.8500 - Fe H_ 700.0 1.6050 - Fe H___A 700.0 1.6050 - Fe H___b 700.0 1.7850 - Fe B_3 700.0 2.1550 - Fe B_2 700.0 2.0650 - Fe C_34 700.0 2.0450 - Fe C_33 700.0 2.0450 - Fe C_32 700.0 2.0450 - Fe C_31 700.0 2.0450 - Fe C_3 700.0 2.0450 - Fe C_22 700.0 1.9450 - Fe C_21 700.0 1.9450 - Fe C_2 700.0 1.9450 - Fe C_R2 700.0 1.9750 - Fe C_R1 700.0 1.9750 - Fe C_R 700.0 1.9750 - Fe C_11 700.0 1.8770 - Fe C_1 700.0 1.8770 - Fe N_3 700.0 1.9770 - Fe N_2 700.0 1.8900 - Fe N_R 700.0 1.9250 - Fe N_1 700.0 1.8310 - Fe O_3 700.0 1.9350 - Fe O_2 700.0 1.8350 - Fe O_R 700.0 1.9350 - Fe O_1 700.0 1.8030 - Fe F_ 700.0 1.8860 - Fe Al3 700.0 2.3220 - Fe Si3 700.0 2.2120 - Fe P_3 700.0 2.1650 - Fe S_3 700.0 2.3150 - Fe Cl 700.0 2.2720 - Fe Ga3 700.0 2.4850 - Fe Ge3 700.0 2.4850 - Fe As3 700.0 2.4850 - Fe Se3 700.0 2.4850 - Fe Br 700.0 2.4420 - Fe In3 700.0 2.6650 - Fe Sn3 700.0 2.6480 - Fe Sb3 700.0 2.7070 - Fe Te3 700.0 2.5550 - Fe I_ 700.0 2.6350 - Fe Na 700.0 3.1350 - Fe Ca 700.0 3.2150 - Fe Ti 700.0 2.7050 - Fe Fe 700.0 2.5600 - Zn H_ 700.0 1.6500 - Zn H___A 700.0 1.6500 - Zn H___b 700.0 1.8300 - Zn B_3 700.0 2.2000 - Zn B_2 700.0 2.1100 - Zn C_34 700.0 2.0900 - Zn C_33 700.0 2.0900 - Zn C_32 700.0 2.0900 - Zn C_31 700.0 2.0900 - Zn C_3 700.0 2.0900 - Zn C_22 700.0 1.9900 - Zn C_21 700.0 1.9900 - Zn C_2 700.0 1.9900 - Zn C_R2 700.0 2.0200 - Zn C_R1 700.0 2.0200 - Zn C_R 700.0 2.0200 - Zn C_11 700.0 1.9220 - Zn C_1 700.0 1.9220 - Zn N_3 700.0 2.0220 - Zn N_2 700.0 1.9350 - Zn N_R 700.0 1.9700 - Zn N_1 700.0 1.8760 - Zn O_3 700.0 1.9800 - Zn O_2 700.0 1.8800 - Zn O_R 700.0 1.9800 - Zn O_1 700.0 1.8480 - Zn F_ 700.0 1.9310 - Zn Al3 700.0 2.3670 - Zn Si3 700.0 2.2570 - Zn P_3 700.0 2.2100 - Zn S_3 700.0 2.3600 - Zn Cl 700.0 2.3170 - Zn Ga3 700.0 2.5300 - Zn Ge3 700.0 2.5300 - Zn As3 700.0 2.5300 - Zn Se3 700.0 2.5300 - Zn Br 700.0 2.4870 - Zn In3 700.0 2.7100 - Zn Sn3 700.0 2.6930 - Zn Sb3 700.0 2.7520 - Zn Te3 700.0 2.6000 - Zn I_ 700.0 2.6800 - Zn Na 700.0 3.1800 - Zn Ca 700.0 3.2600 - Zn Ti 700.0 2.7500 - Zn Fe 700.0 2.6050 - Zn Zn 700.0 2.6500 - Tc H_ 700.0 1.6715 - Tc H___A 700.0 1.6715 - Tc H___b 700.0 1.8515 - Tc B_3 700.0 2.2215 - Tc B_2 700.0 2.1315 - Tc C_34 700.0 2.1115 - Tc C_33 700.0 2.1115 - Tc C_32 700.0 2.1115 - Tc C_31 700.0 2.1115 - Tc C_3 700.0 2.1115 - Tc C_22 700.0 2.0115 - Tc C_21 700.0 2.0115 - Tc C_2 700.0 2.0115 - Tc C_R2 700.0 2.0415 - Tc C_R1 700.0 2.0415 - Tc C_R 700.0 2.0415 - Tc C_11 700.0 1.9435 - Tc C_1 700.0 1.9435 - Tc N_3 700.0 2.0435 - Tc N_2 700.0 1.9565 - Tc N_R 700.0 1.9915 - Tc N_1 700.0 1.8975 - Tc O_3 700.0 2.0015 - Tc O_2 700.0 1.9015 - Tc O_R 700.0 2.0015 - Tc O_1 700.0 1.8695 - Tc F_ 700.0 1.9525 - Tc Al3 700.0 2.3885 - Tc Si3 700.0 2.2785 - Tc P_3 700.0 2.2315 - Tc S_3 700.0 2.3815 - Tc Cl 700.0 2.3385 - Tc Ga3 700.0 2.5515 - Tc Ge3 700.0 2.5515 - Tc As3 700.0 2.5515 - Tc Se3 700.0 2.5515 - Tc Br 700.0 2.5085 - Tc In3 700.0 2.7315 - Tc Sn3 700.0 2.7145 - Tc Sb3 700.0 2.7735 - Tc Te3 700.0 2.6215 - Tc I_ 700.0 2.7015 - Tc Na 700.0 3.2015 - Tc Ca 700.0 3.2815 - Tc Ti 700.0 2.7715 - Tc Fe 700.0 2.6265 - Tc Zn 700.0 2.6715 - Tc Tc 700.0 2.6930 - Ru H_ 700.0 1.6500 - Ru H___A 700.0 1.6500 - Ru H___b 700.0 1.8300 - Ru B_3 700.0 2.2000 - Ru B_2 700.0 2.1100 - Ru C_34 700.0 2.0900 - Ru C_33 700.0 2.0900 - Ru C_32 700.0 2.0900 - Ru C_31 700.0 2.0900 - Ru C_3 700.0 2.0900 - Ru C_22 700.0 1.9900 - Ru C_21 700.0 1.9900 - Ru C_2 700.0 1.9900 - Ru C_R2 700.0 2.0200 - Ru C_R1 700.0 2.0200 - Ru C_R 700.0 2.0200 - Ru C_11 700.0 1.9220 - Ru C_1 700.0 1.9220 - Ru N_3 700.0 2.0220 - Ru N_2 700.0 1.9350 - Ru N_R 700.0 1.9700 - Ru N_1 700.0 1.8760 - Ru O_3 700.0 1.9800 - Ru O_2 700.0 1.8800 - Ru O_R 700.0 1.9800 - Ru O_1 700.0 1.8480 - Ru F_ 700.0 1.9310 - Ru Al3 700.0 2.3670 - Ru Si3 700.0 2.2570 - Ru P_3 700.0 2.2100 - Ru S_3 700.0 2.3600 - Ru Cl 700.0 2.3170 - Ru Ga3 700.0 2.5300 - Ru Ge3 700.0 2.5300 - Ru As3 700.0 2.5300 - Ru Se3 700.0 2.5300 - Ru Br 700.0 2.4870 - Ru In3 700.0 2.7100 - Ru Sn3 700.0 2.6930 - Ru Sb3 700.0 2.7520 - Ru Te3 700.0 2.6000 - Ru I_ 700.0 2.6800 - Ru Na 700.0 3.1800 - Ru Ca 700.0 3.2600 - Ru Ti 700.0 2.7500 - Ru Fe 700.0 2.6050 - Ru Zn 700.0 2.6500 - Ru Tc 700.0 2.6715 - Ru Ru 700.0 2.6500 -three-body bond kcal -H___b X X 100.0 90.0000 -B_3 X X 100.0 109.4710 -B_2 X X 100.0 120.0000 -C_34 X X 100.0 109.4710 -C_33 X X 100.0 109.4710 -C_32 X X 100.0 109.4710 -C_31 X X 100.0 109.4710 -C_3 X X 100.0 109.4710 -C_22 X X 100.0 120.0000 -C_21 X X 100.0 120.0000 -C_2 X X 100.0 120.0000 -C_R2 X X 100.0 120.0000 -C_R1 X X 100.0 120.0000 -C_R X X 100.0 120.0000 -C_11 X X 100.0 180.0000 -C_1 X X 100.0 180.0000 -N_3 X X 100.0 106.7000 -N_2 X X 100.0 120.0000 -N_R X X 100.0 120.0000 -N_1 X X 100.0 180.0000 -O_3 X X 100.0 104.5100 -O_2 X X 100.0 120.0000 -O_R X X 100.0 120.0000 -Al3 X X 100.0 109.4710 -Si3 X X 100.0 109.4710 -P_3 X X 100.0 93.3000 -S_3 X X 100.0 92.1000 -Ga3 X X 100.0 109.4710 -Ge3 X X 100.0 109.4710 -As3 X X 100.0 92.1000 -Se3 X X 100.0 90.6000 -In3 X X 100.0 109.4710 -Sn3 X X 100.0 109.4710 -Sb3 X X 100.0 91.6000 -Te3 X X 100.0 90.3000 -Na X X 100.0 90.0000 -Ca X X 100.0 90.0000 -Ti X X 100.0 90.0000 -Fe X X 100.0 90.0000 -Zn X X 100.0 109.4710 -Tc X X 100.0 90.0000 -Ru X X 100.0 90.0000 -torsion bond kcal dreiding single -X B_3 B_3 X 1.0 -3 180.00 -B_3 B_2 B_3 X 1.0 -3 180.00 -B_2 B_2 B_3 X 1/2 -6 0.00 -C_34 B_2 B_3 X 1.0 -3 180.00 -C_33 B_2 B_3 X 1.0 -3 180.00 -C_32 B_2 B_3 X 1.0 -3 180.00 -C_31 B_2 B_3 X 1.0 -3 180.00 -C_3 B_2 B_3 X 1.0 -3 180.00 -C_22 B_2 B_3 X 1/2 -6 0.00 -C_21 B_2 B_3 X 1/2 -6 0.00 -C_2 B_2 B_3 X 1/2 -6 0.00 -C_R2 B_2 B_3 X 1/2 -6 0.00 -C_R1 B_2 B_3 X 1/2 -6 0.00 -C_R B_2 B_3 X 1/2 -6 0.00 -N_3 B_2 B_3 X 1.0 -3 180.00 -N_R B_2 B_3 X 1/2 -6 0.00 -N_2 B_2 B_3 X 1/2 -6 0.00 -O_3 B_2 B_3 X 1.0 -3 180.00 -O_R B_2 B_3 X 1/2 -6 0.00 -O_2 B_2 B_3 X 1/2 -6 0.00 -Al3 B_2 B_3 X 1.0 -3 180.00 -Si3 B_2 B_3 X 1.0 -3 180.00 -P_3 B_2 B_3 X 1.0 -3 180.00 -S_3 B_2 B_3 X 1.0 -3 180.00 -Ga3 B_2 B_3 X 1.0 -3 180.00 -Ge3 B_2 B_3 X 1.0 -3 180.00 -As3 B_2 B_3 X 1.0 -3 180.00 -Se3 B_2 B_3 X 1.0 -3 180.00 -In3 B_2 B_3 X 1.0 -3 180.00 -Sn3 B_2 B_3 X 1.0 -3 180.00 -Sb3 B_2 B_3 X 1.0 -3 180.00 -Te3 B_2 B_3 X 1.0 -3 180.00 -F_ B_2 B_3 X 1.0 -3 180.00 -Cl B_2 B_3 X 1.0 -3 180.00 -Br B_2 B_3 X 1.0 -3 180.00 -I_ B_2 B_3 X 1.0 -3 180.00 -H_ B_2 B_3 X 1.0 -3 180.00 -H___A B_2 B_3 X 1.0 -3 180.00 -H___b B_2 B_3 X 1.0 -3 180.00 -C_11 B_2 B_3 X 1.0 -3 180.00 -C_1 B_2 B_3 X 1.0 -3 180.00 -N_1 B_2 B_3 X 1.0 -3 180.00 -O_1 B_2 B_3 X 1.0 -3 180.00 -X B_2 B_2 X 2.5 -2 0.00 -B_3 B_2 C_32 X 1.0 -3 180.00 -B_2 B_2 C_32 X 1/2 -6 0.00 -C_34 B_2 C_32 X 1.0 -3 180.00 -C_33 B_2 C_32 X 1.0 -3 180.00 -C_32 B_2 C_32 X 1.0 -3 180.00 -C_31 B_2 C_32 X 1.0 -3 180.00 -C_3 B_2 C_32 X 1.0 -3 180.00 -C_22 B_2 C_32 X 1/2 -6 0.00 -C_21 B_2 C_32 X 1/2 -6 0.00 -C_2 B_2 C_32 X 1/2 -6 0.00 -C_R2 B_2 C_32 X 1/2 -6 0.00 -C_R1 B_2 C_32 X 1/2 -6 0.00 -C_R B_2 C_32 X 1/2 -6 0.00 -N_3 B_2 C_32 X 1.0 -3 180.00 -N_R B_2 C_32 X 1/2 -6 0.00 -N_2 B_2 C_32 X 1/2 -6 0.00 -O_3 B_2 C_32 X 1.0 -3 180.00 -O_R B_2 C_32 X 1/2 -6 0.00 -O_2 B_2 C_32 X 1/2 -6 0.00 -Al3 B_2 C_32 X 1.0 -3 180.00 -Si3 B_2 C_32 X 1.0 -3 180.00 -P_3 B_2 C_32 X 1.0 -3 180.00 -S_3 B_2 C_32 X 1.0 -3 180.00 -Ga3 B_2 C_32 X 1.0 -3 180.00 -Ge3 B_2 C_32 X 1.0 -3 180.00 -As3 B_2 C_32 X 1.0 -3 180.00 -Se3 B_2 C_32 X 1.0 -3 180.00 -In3 B_2 C_32 X 1.0 -3 180.00 -Sn3 B_2 C_32 X 1.0 -3 180.00 -Sb3 B_2 C_32 X 1.0 -3 180.00 -Te3 B_2 C_32 X 1.0 -3 180.00 -F_ B_2 C_32 X 1.0 -3 180.00 -Cl B_2 C_32 X 1.0 -3 180.00 -Br B_2 C_32 X 1.0 -3 180.00 -I_ B_2 C_32 X 1.0 -3 180.00 -H_ B_2 C_32 X 1.0 -3 180.00 -H___A B_2 C_32 X 1.0 -3 180.00 -H___b B_2 C_32 X 1.0 -3 180.00 -C_11 B_2 C_32 X 1.0 -3 180.00 -C_1 B_2 C_32 X 1.0 -3 180.00 -N_1 B_2 C_32 X 1.0 -3 180.00 -O_1 B_2 C_32 X 1.0 -3 180.00 -X C_32 C_32 X 1.0 -3 180.00 -X C_31 B_3 X 1.0 -3 180.00 -B_3 B_2 C_31 X 1.0 -3 180.00 -B_2 B_2 C_31 X 1/2 -6 0.00 -C_34 B_2 C_31 X 1.0 -3 180.00 -C_33 B_2 C_31 X 1.0 -3 180.00 -C_32 B_2 C_31 X 1.0 -3 180.00 -C_31 B_2 C_31 X 1.0 -3 180.00 -C_3 B_2 C_31 X 1.0 -3 180.00 -C_22 B_2 C_31 X 1/2 -6 0.00 -C_21 B_2 C_31 X 1/2 -6 0.00 -C_2 B_2 C_31 X 1/2 -6 0.00 -C_R2 B_2 C_31 X 1/2 -6 0.00 -C_R1 B_2 C_31 X 1/2 -6 0.00 -C_R B_2 C_31 X 1/2 -6 0.00 -N_3 B_2 C_31 X 1.0 -3 180.00 -N_R B_2 C_31 X 1/2 -6 0.00 -N_2 B_2 C_31 X 1/2 -6 0.00 -O_3 B_2 C_31 X 1.0 -3 180.00 -O_R B_2 C_31 X 1/2 -6 0.00 -O_2 B_2 C_31 X 1/2 -6 0.00 -Al3 B_2 C_31 X 1.0 -3 180.00 -Si3 B_2 C_31 X 1.0 -3 180.00 -P_3 B_2 C_31 X 1.0 -3 180.00 -S_3 B_2 C_31 X 1.0 -3 180.00 -Ga3 B_2 C_31 X 1.0 -3 180.00 -Ge3 B_2 C_31 X 1.0 -3 180.00 -As3 B_2 C_31 X 1.0 -3 180.00 -Se3 B_2 C_31 X 1.0 -3 180.00 -In3 B_2 C_31 X 1.0 -3 180.00 -Sn3 B_2 C_31 X 1.0 -3 180.00 -Sb3 B_2 C_31 X 1.0 -3 180.00 -Te3 B_2 C_31 X 1.0 -3 180.00 -F_ B_2 C_31 X 1.0 -3 180.00 -Cl B_2 C_31 X 1.0 -3 180.00 -Br B_2 C_31 X 1.0 -3 180.00 -I_ B_2 C_31 X 1.0 -3 180.00 -H_ B_2 C_31 X 1.0 -3 180.00 -H___A B_2 C_31 X 1.0 -3 180.00 -H___b B_2 C_31 X 1.0 -3 180.00 -C_11 B_2 C_31 X 1.0 -3 180.00 -C_1 B_2 C_31 X 1.0 -3 180.00 -N_1 B_2 C_31 X 1.0 -3 180.00 -O_1 B_2 C_31 X 1.0 -3 180.00 -X C_31 C_32 X 1.0 -3 180.00 -X C_31 C_31 X 1.0 -3 180.00 -X C_3 B_3 X 1.0 -3 180.00 -B_3 B_2 C_3 X 1.0 -3 180.00 -B_2 B_2 C_3 X 1/2 -6 0.00 -C_34 B_2 C_3 X 1.0 -3 180.00 -C_33 B_2 C_3 X 1.0 -3 180.00 -C_32 B_2 C_3 X 1.0 -3 180.00 -C_31 B_2 C_3 X 1.0 -3 180.00 -C_3 B_2 C_3 X 1.0 -3 180.00 -C_22 B_2 C_3 X 1/2 -6 0.00 -C_21 B_2 C_3 X 1/2 -6 0.00 -C_2 B_2 C_3 X 1/2 -6 0.00 -C_R2 B_2 C_3 X 1/2 -6 0.00 -C_R1 B_2 C_3 X 1/2 -6 0.00 -C_R B_2 C_3 X 1/2 -6 0.00 -N_3 B_2 C_3 X 1.0 -3 180.00 -N_R B_2 C_3 X 1/2 -6 0.00 -N_2 B_2 C_3 X 1/2 -6 0.00 -O_3 B_2 C_3 X 1.0 -3 180.00 -O_R B_2 C_3 X 1/2 -6 0.00 -O_2 B_2 C_3 X 1/2 -6 0.00 -Al3 B_2 C_3 X 1.0 -3 180.00 -Si3 B_2 C_3 X 1.0 -3 180.00 -P_3 B_2 C_3 X 1.0 -3 180.00 -S_3 B_2 C_3 X 1.0 -3 180.00 -Ga3 B_2 C_3 X 1.0 -3 180.00 -Ge3 B_2 C_3 X 1.0 -3 180.00 -As3 B_2 C_3 X 1.0 -3 180.00 -Se3 B_2 C_3 X 1.0 -3 180.00 -In3 B_2 C_3 X 1.0 -3 180.00 -Sn3 B_2 C_3 X 1.0 -3 180.00 -Sb3 B_2 C_3 X 1.0 -3 180.00 -Te3 B_2 C_3 X 1.0 -3 180.00 -F_ B_2 C_3 X 1.0 -3 180.00 -Cl B_2 C_3 X 1.0 -3 180.00 -Br B_2 C_3 X 1.0 -3 180.00 -I_ B_2 C_3 X 1.0 -3 180.00 -H_ B_2 C_3 X 1.0 -3 180.00 -H___A B_2 C_3 X 1.0 -3 180.00 -H___b B_2 C_3 X 1.0 -3 180.00 -C_11 B_2 C_3 X 1.0 -3 180.00 -C_1 B_2 C_3 X 1.0 -3 180.00 -N_1 B_2 C_3 X 1.0 -3 180.00 -O_1 B_2 C_3 X 1.0 -3 180.00 -X C_3 C_31 X 1.0 -3 180.00 -X C_3 C_3 X 1.0 -3 180.00 -B_3 C_21 B_3 X 1.0 -3 180.00 -B_2 C_21 B_3 X 1/2 -6 0.00 -C_34 C_21 B_3 X 1.0 -3 180.00 -C_33 C_21 B_3 X 1.0 -3 180.00 -C_32 C_21 B_3 X 1.0 -3 180.00 -C_31 C_21 B_3 X 1.0 -3 180.00 -C_3 C_21 B_3 X 1.0 -3 180.00 -C_22 C_21 B_3 X 1/2 -6 0.00 -C_21 C_21 B_3 X 1/2 -6 0.00 -C_2 C_21 B_3 X 1/2 -6 0.00 -C_R2 C_21 B_3 X 1/2 -6 0.00 -C_R1 C_21 B_3 X 1/2 -6 0.00 -C_R C_21 B_3 X 1/2 -6 0.00 -N_3 C_21 B_3 X 1.0 -3 180.00 -N_R C_21 B_3 X 1/2 -6 0.00 -N_2 C_21 B_3 X 1/2 -6 0.00 -O_3 C_21 B_3 X 1.0 -3 180.00 -O_R C_21 B_3 X 1/2 -6 0.00 -O_2 C_21 B_3 X 1/2 -6 0.00 -Al3 C_21 B_3 X 1.0 -3 180.00 -Si3 C_21 B_3 X 1.0 -3 180.00 -P_3 C_21 B_3 X 1.0 -3 180.00 -S_3 C_21 B_3 X 1.0 -3 180.00 -Ga3 C_21 B_3 X 1.0 -3 180.00 -Ge3 C_21 B_3 X 1.0 -3 180.00 -As3 C_21 B_3 X 1.0 -3 180.00 -Se3 C_21 B_3 X 1.0 -3 180.00 -In3 C_21 B_3 X 1.0 -3 180.00 -Sn3 C_21 B_3 X 1.0 -3 180.00 -Sb3 C_21 B_3 X 1.0 -3 180.00 -Te3 C_21 B_3 X 1.0 -3 180.00 -F_ C_21 B_3 X 1.0 -3 180.00 -Cl C_21 B_3 X 1.0 -3 180.00 -Br C_21 B_3 X 1.0 -3 180.00 -I_ C_21 B_3 X 1.0 -3 180.00 -H_ C_21 B_3 X 1.0 -3 180.00 -H___A C_21 B_3 X 1.0 -3 180.00 -H___b C_21 B_3 X 1.0 -3 180.00 -C_11 C_21 B_3 X 1.0 -3 180.00 -C_1 C_21 B_3 X 1.0 -3 180.00 -N_1 C_21 B_3 X 1.0 -3 180.00 -O_1 C_21 B_3 X 1.0 -3 180.00 -X C_21 B_2 X 2.5 -2 0.00 -B_3 C_21 C_32 X 1.0 -3 180.00 -B_2 C_21 C_32 X 1/2 -6 0.00 -C_34 C_21 C_32 X 1.0 -3 180.00 -C_33 C_21 C_32 X 1.0 -3 180.00 -C_32 C_21 C_32 X 1.0 -3 180.00 -C_31 C_21 C_32 X 1.0 -3 180.00 -C_3 C_21 C_32 X 1.0 -3 180.00 -C_22 C_21 C_32 X 1/2 -6 0.00 -C_21 C_21 C_32 X 1/2 -6 0.00 -C_2 C_21 C_32 X 1/2 -6 0.00 -C_R2 C_21 C_32 X 1/2 -6 0.00 -C_R1 C_21 C_32 X 1/2 -6 0.00 -C_R C_21 C_32 X 1/2 -6 0.00 -N_3 C_21 C_32 X 1.0 -3 180.00 -N_R C_21 C_32 X 1/2 -6 0.00 -N_2 C_21 C_32 X 1/2 -6 0.00 -O_3 C_21 C_32 X 1.0 -3 180.00 -O_R C_21 C_32 X 1/2 -6 0.00 -O_2 C_21 C_32 X 1/2 -6 0.00 -Al3 C_21 C_32 X 1.0 -3 180.00 -Si3 C_21 C_32 X 1.0 -3 180.00 -P_3 C_21 C_32 X 1.0 -3 180.00 -S_3 C_21 C_32 X 1.0 -3 180.00 -Ga3 C_21 C_32 X 1.0 -3 180.00 -Ge3 C_21 C_32 X 1.0 -3 180.00 -As3 C_21 C_32 X 1.0 -3 180.00 -Se3 C_21 C_32 X 1.0 -3 180.00 -In3 C_21 C_32 X 1.0 -3 180.00 -Sn3 C_21 C_32 X 1.0 -3 180.00 -Sb3 C_21 C_32 X 1.0 -3 180.00 -Te3 C_21 C_32 X 1.0 -3 180.00 -F_ C_21 C_32 X 1.0 -3 180.00 -Cl C_21 C_32 X 1.0 -3 180.00 -Br C_21 C_32 X 1.0 -3 180.00 -I_ C_21 C_32 X 1.0 -3 180.00 -H_ C_21 C_32 X 1.0 -3 180.00 -H___A C_21 C_32 X 1.0 -3 180.00 -H___b C_21 C_32 X 1.0 -3 180.00 -C_11 C_21 C_32 X 1.0 -3 180.00 -C_1 C_21 C_32 X 1.0 -3 180.00 -N_1 C_21 C_32 X 1.0 -3 180.00 -O_1 C_21 C_32 X 1.0 -3 180.00 -B_3 C_21 C_31 X 1.0 -3 180.00 -B_2 C_21 C_31 X 1/2 -6 0.00 -C_34 C_21 C_31 X 1.0 -3 180.00 -C_33 C_21 C_31 X 1.0 -3 180.00 -C_32 C_21 C_31 X 1.0 -3 180.00 -C_31 C_21 C_31 X 1.0 -3 180.00 -C_3 C_21 C_31 X 1.0 -3 180.00 -C_22 C_21 C_31 X 1/2 -6 0.00 -C_21 C_21 C_31 X 1/2 -6 0.00 -C_2 C_21 C_31 X 1/2 -6 0.00 -C_R2 C_21 C_31 X 1/2 -6 0.00 -C_R1 C_21 C_31 X 1/2 -6 0.00 -C_R C_21 C_31 X 1/2 -6 0.00 -N_3 C_21 C_31 X 1.0 -3 180.00 -N_R C_21 C_31 X 1/2 -6 0.00 -N_2 C_21 C_31 X 1/2 -6 0.00 -O_3 C_21 C_31 X 1.0 -3 180.00 -O_R C_21 C_31 X 1/2 -6 0.00 -O_2 C_21 C_31 X 1/2 -6 0.00 -Al3 C_21 C_31 X 1.0 -3 180.00 -Si3 C_21 C_31 X 1.0 -3 180.00 -P_3 C_21 C_31 X 1.0 -3 180.00 -S_3 C_21 C_31 X 1.0 -3 180.00 -Ga3 C_21 C_31 X 1.0 -3 180.00 -Ge3 C_21 C_31 X 1.0 -3 180.00 -As3 C_21 C_31 X 1.0 -3 180.00 -Se3 C_21 C_31 X 1.0 -3 180.00 -In3 C_21 C_31 X 1.0 -3 180.00 -Sn3 C_21 C_31 X 1.0 -3 180.00 -Sb3 C_21 C_31 X 1.0 -3 180.00 -Te3 C_21 C_31 X 1.0 -3 180.00 -F_ C_21 C_31 X 1.0 -3 180.00 -Cl C_21 C_31 X 1.0 -3 180.00 -Br C_21 C_31 X 1.0 -3 180.00 -I_ C_21 C_31 X 1.0 -3 180.00 -H_ C_21 C_31 X 1.0 -3 180.00 -H___A C_21 C_31 X 1.0 -3 180.00 -H___b C_21 C_31 X 1.0 -3 180.00 -C_11 C_21 C_31 X 1.0 -3 180.00 -C_1 C_21 C_31 X 1.0 -3 180.00 -N_1 C_21 C_31 X 1.0 -3 180.00 -O_1 C_21 C_31 X 1.0 -3 180.00 -B_3 C_21 C_3 X 1.0 -3 180.00 -B_2 C_21 C_3 X 1/2 -6 0.00 -C_34 C_21 C_3 X 1.0 -3 180.00 -C_33 C_21 C_3 X 1.0 -3 180.00 -C_32 C_21 C_3 X 1.0 -3 180.00 -C_31 C_21 C_3 X 1.0 -3 180.00 -C_3 C_21 C_3 X 1.0 -3 180.00 -C_22 C_21 C_3 X 1/2 -6 0.00 -C_21 C_21 C_3 X 1/2 -6 0.00 -C_2 C_21 C_3 X 1/2 -6 0.00 -C_R2 C_21 C_3 X 1/2 -6 0.00 -C_R1 C_21 C_3 X 1/2 -6 0.00 -C_R C_21 C_3 X 1/2 -6 0.00 -N_3 C_21 C_3 X 1.0 -3 180.00 -N_R C_21 C_3 X 1/2 -6 0.00 -N_2 C_21 C_3 X 1/2 -6 0.00 -O_3 C_21 C_3 X 1.0 -3 180.00 -O_R C_21 C_3 X 1/2 -6 0.00 -O_2 C_21 C_3 X 1/2 -6 0.00 -Al3 C_21 C_3 X 1.0 -3 180.00 -Si3 C_21 C_3 X 1.0 -3 180.00 -P_3 C_21 C_3 X 1.0 -3 180.00 -S_3 C_21 C_3 X 1.0 -3 180.00 -Ga3 C_21 C_3 X 1.0 -3 180.00 -Ge3 C_21 C_3 X 1.0 -3 180.00 -As3 C_21 C_3 X 1.0 -3 180.00 -Se3 C_21 C_3 X 1.0 -3 180.00 -In3 C_21 C_3 X 1.0 -3 180.00 -Sn3 C_21 C_3 X 1.0 -3 180.00 -Sb3 C_21 C_3 X 1.0 -3 180.00 -Te3 C_21 C_3 X 1.0 -3 180.00 -F_ C_21 C_3 X 1.0 -3 180.00 -Cl C_21 C_3 X 1.0 -3 180.00 -Br C_21 C_3 X 1.0 -3 180.00 -I_ C_21 C_3 X 1.0 -3 180.00 -H_ C_21 C_3 X 1.0 -3 180.00 -H___A C_21 C_3 X 1.0 -3 180.00 -H___b C_21 C_3 X 1.0 -3 180.00 -C_11 C_21 C_3 X 1.0 -3 180.00 -C_1 C_21 C_3 X 1.0 -3 180.00 -N_1 C_21 C_3 X 1.0 -3 180.00 -O_1 C_21 C_3 X 1.0 -3 180.00 -X C_21 C_21 X 2.5 -2 0.00 -B_3 C_2 B_3 X 1.0 -3 180.00 -B_2 C_2 B_3 X 1/2 -6 0.00 -C_34 C_2 B_3 X 1.0 -3 180.00 -C_33 C_2 B_3 X 1.0 -3 180.00 -C_32 C_2 B_3 X 1.0 -3 180.00 -C_31 C_2 B_3 X 1.0 -3 180.00 -C_3 C_2 B_3 X 1.0 -3 180.00 -C_22 C_2 B_3 X 1/2 -6 0.00 -C_21 C_2 B_3 X 1/2 -6 0.00 -C_2 C_2 B_3 X 1/2 -6 0.00 -C_R2 C_2 B_3 X 1/2 -6 0.00 -C_R1 C_2 B_3 X 1/2 -6 0.00 -C_R C_2 B_3 X 1/2 -6 0.00 -N_3 C_2 B_3 X 1.0 -3 180.00 -N_R C_2 B_3 X 1/2 -6 0.00 -N_2 C_2 B_3 X 1/2 -6 0.00 -O_3 C_2 B_3 X 1.0 -3 180.00 -O_R C_2 B_3 X 1/2 -6 0.00 -O_2 C_2 B_3 X 1/2 -6 0.00 -Al3 C_2 B_3 X 1.0 -3 180.00 -Si3 C_2 B_3 X 1.0 -3 180.00 -P_3 C_2 B_3 X 1.0 -3 180.00 -S_3 C_2 B_3 X 1.0 -3 180.00 -Ga3 C_2 B_3 X 1.0 -3 180.00 -Ge3 C_2 B_3 X 1.0 -3 180.00 -As3 C_2 B_3 X 1.0 -3 180.00 -Se3 C_2 B_3 X 1.0 -3 180.00 -In3 C_2 B_3 X 1.0 -3 180.00 -Sn3 C_2 B_3 X 1.0 -3 180.00 -Sb3 C_2 B_3 X 1.0 -3 180.00 -Te3 C_2 B_3 X 1.0 -3 180.00 -F_ C_2 B_3 X 1.0 -3 180.00 -Cl C_2 B_3 X 1.0 -3 180.00 -Br C_2 B_3 X 1.0 -3 180.00 -I_ C_2 B_3 X 1.0 -3 180.00 -H_ C_2 B_3 X 1.0 -3 180.00 -H___A C_2 B_3 X 1.0 -3 180.00 -H___b C_2 B_3 X 1.0 -3 180.00 -C_11 C_2 B_3 X 1.0 -3 180.00 -C_1 C_2 B_3 X 1.0 -3 180.00 -N_1 C_2 B_3 X 1.0 -3 180.00 -O_1 C_2 B_3 X 1.0 -3 180.00 -X C_2 B_2 X 2.5 -2 0.00 -B_3 C_2 C_32 X 1.0 -3 180.00 -B_2 C_2 C_32 X 1/2 -6 0.00 -C_34 C_2 C_32 X 1.0 -3 180.00 -C_33 C_2 C_32 X 1.0 -3 180.00 -C_32 C_2 C_32 X 1.0 -3 180.00 -C_31 C_2 C_32 X 1.0 -3 180.00 -C_3 C_2 C_32 X 1.0 -3 180.00 -C_22 C_2 C_32 X 1/2 -6 0.00 -C_21 C_2 C_32 X 1/2 -6 0.00 -C_2 C_2 C_32 X 1/2 -6 0.00 -C_R2 C_2 C_32 X 1/2 -6 0.00 -C_R1 C_2 C_32 X 1/2 -6 0.00 -C_R C_2 C_32 X 1/2 -6 0.00 -N_3 C_2 C_32 X 1.0 -3 180.00 -N_R C_2 C_32 X 1/2 -6 0.00 -N_2 C_2 C_32 X 1/2 -6 0.00 -O_3 C_2 C_32 X 1.0 -3 180.00 -O_R C_2 C_32 X 1/2 -6 0.00 -O_2 C_2 C_32 X 1/2 -6 0.00 -Al3 C_2 C_32 X 1.0 -3 180.00 -Si3 C_2 C_32 X 1.0 -3 180.00 -P_3 C_2 C_32 X 1.0 -3 180.00 -S_3 C_2 C_32 X 1.0 -3 180.00 -Ga3 C_2 C_32 X 1.0 -3 180.00 -Ge3 C_2 C_32 X 1.0 -3 180.00 -As3 C_2 C_32 X 1.0 -3 180.00 -Se3 C_2 C_32 X 1.0 -3 180.00 -In3 C_2 C_32 X 1.0 -3 180.00 -Sn3 C_2 C_32 X 1.0 -3 180.00 -Sb3 C_2 C_32 X 1.0 -3 180.00 -Te3 C_2 C_32 X 1.0 -3 180.00 -F_ C_2 C_32 X 1.0 -3 180.00 -Cl C_2 C_32 X 1.0 -3 180.00 -Br C_2 C_32 X 1.0 -3 180.00 -I_ C_2 C_32 X 1.0 -3 180.00 -H_ C_2 C_32 X 1.0 -3 180.00 -H___A C_2 C_32 X 1.0 -3 180.00 -H___b C_2 C_32 X 1.0 -3 180.00 -C_11 C_2 C_32 X 1.0 -3 180.00 -C_1 C_2 C_32 X 1.0 -3 180.00 -N_1 C_2 C_32 X 1.0 -3 180.00 -O_1 C_2 C_32 X 1.0 -3 180.00 -B_3 C_2 C_31 X 1.0 -3 180.00 -B_2 C_2 C_31 X 1/2 -6 0.00 -C_34 C_2 C_31 X 1.0 -3 180.00 -C_33 C_2 C_31 X 1.0 -3 180.00 -C_32 C_2 C_31 X 1.0 -3 180.00 -C_31 C_2 C_31 X 1.0 -3 180.00 -C_3 C_2 C_31 X 1.0 -3 180.00 -C_22 C_2 C_31 X 1/2 -6 0.00 -C_21 C_2 C_31 X 1/2 -6 0.00 -C_2 C_2 C_31 X 1/2 -6 0.00 -C_R2 C_2 C_31 X 1/2 -6 0.00 -C_R1 C_2 C_31 X 1/2 -6 0.00 -C_R C_2 C_31 X 1/2 -6 0.00 -N_3 C_2 C_31 X 1.0 -3 180.00 -N_R C_2 C_31 X 1/2 -6 0.00 -N_2 C_2 C_31 X 1/2 -6 0.00 -O_3 C_2 C_31 X 1.0 -3 180.00 -O_R C_2 C_31 X 1/2 -6 0.00 -O_2 C_2 C_31 X 1/2 -6 0.00 -Al3 C_2 C_31 X 1.0 -3 180.00 -Si3 C_2 C_31 X 1.0 -3 180.00 -P_3 C_2 C_31 X 1.0 -3 180.00 -S_3 C_2 C_31 X 1.0 -3 180.00 -Ga3 C_2 C_31 X 1.0 -3 180.00 -Ge3 C_2 C_31 X 1.0 -3 180.00 -As3 C_2 C_31 X 1.0 -3 180.00 -Se3 C_2 C_31 X 1.0 -3 180.00 -In3 C_2 C_31 X 1.0 -3 180.00 -Sn3 C_2 C_31 X 1.0 -3 180.00 -Sb3 C_2 C_31 X 1.0 -3 180.00 -Te3 C_2 C_31 X 1.0 -3 180.00 -F_ C_2 C_31 X 1.0 -3 180.00 -Cl C_2 C_31 X 1.0 -3 180.00 -Br C_2 C_31 X 1.0 -3 180.00 -I_ C_2 C_31 X 1.0 -3 180.00 -H_ C_2 C_31 X 1.0 -3 180.00 -H___A C_2 C_31 X 1.0 -3 180.00 -H___b C_2 C_31 X 1.0 -3 180.00 -C_11 C_2 C_31 X 1.0 -3 180.00 -C_1 C_2 C_31 X 1.0 -3 180.00 -N_1 C_2 C_31 X 1.0 -3 180.00 -O_1 C_2 C_31 X 1.0 -3 180.00 -B_3 C_2 C_3 X 1.0 -3 180.00 -B_2 C_2 C_3 X 1/2 -6 0.00 -C_34 C_2 C_3 X 1.0 -3 180.00 -C_33 C_2 C_3 X 1.0 -3 180.00 -C_32 C_2 C_3 X 1.0 -3 180.00 -C_31 C_2 C_3 X 1.0 -3 180.00 -C_3 C_2 C_3 X 1.0 -3 180.00 -C_22 C_2 C_3 X 1/2 -6 0.00 -C_21 C_2 C_3 X 1/2 -6 0.00 -C_2 C_2 C_3 X 1/2 -6 0.00 -C_R2 C_2 C_3 X 1/2 -6 0.00 -C_R1 C_2 C_3 X 1/2 -6 0.00 -C_R C_2 C_3 X 1/2 -6 0.00 -N_3 C_2 C_3 X 1.0 -3 180.00 -N_R C_2 C_3 X 1/2 -6 0.00 -N_2 C_2 C_3 X 1/2 -6 0.00 -O_3 C_2 C_3 X 1.0 -3 180.00 -O_R C_2 C_3 X 1/2 -6 0.00 -O_2 C_2 C_3 X 1/2 -6 0.00 -Al3 C_2 C_3 X 1.0 -3 180.00 -Si3 C_2 C_3 X 1.0 -3 180.00 -P_3 C_2 C_3 X 1.0 -3 180.00 -S_3 C_2 C_3 X 1.0 -3 180.00 -Ga3 C_2 C_3 X 1.0 -3 180.00 -Ge3 C_2 C_3 X 1.0 -3 180.00 -As3 C_2 C_3 X 1.0 -3 180.00 -Se3 C_2 C_3 X 1.0 -3 180.00 -In3 C_2 C_3 X 1.0 -3 180.00 -Sn3 C_2 C_3 X 1.0 -3 180.00 -Sb3 C_2 C_3 X 1.0 -3 180.00 -Te3 C_2 C_3 X 1.0 -3 180.00 -F_ C_2 C_3 X 1.0 -3 180.00 -Cl C_2 C_3 X 1.0 -3 180.00 -Br C_2 C_3 X 1.0 -3 180.00 -I_ C_2 C_3 X 1.0 -3 180.00 -H_ C_2 C_3 X 1.0 -3 180.00 -H___A C_2 C_3 X 1.0 -3 180.00 -H___b C_2 C_3 X 1.0 -3 180.00 -C_11 C_2 C_3 X 1.0 -3 180.00 -C_1 C_2 C_3 X 1.0 -3 180.00 -N_1 C_2 C_3 X 1.0 -3 180.00 -O_1 C_2 C_3 X 1.0 -3 180.00 -X C_2 C_21 X 2.5 -2 0.00 -X C_2 C_2 X 2.5 -2 0.00 -B_3 C_R1 B_3 X 1.0 -3 180.00 -B_2 C_R1 B_3 X 1/2 -6 0.00 -C_34 C_R1 B_3 X 1.0 -3 180.00 -C_33 C_R1 B_3 X 1.0 -3 180.00 -C_32 C_R1 B_3 X 1.0 -3 180.00 -C_31 C_R1 B_3 X 1.0 -3 180.00 -C_3 C_R1 B_3 X 1.0 -3 180.00 -C_22 C_R1 B_3 X 1/2 -6 0.00 -C_21 C_R1 B_3 X 1/2 -6 0.00 -C_2 C_R1 B_3 X 1/2 -6 0.00 -C_R2 C_R1 B_3 X 1/2 -6 0.00 -C_R1 C_R1 B_3 X 1/2 -6 0.00 -C_R C_R1 B_3 X 1/2 -6 0.00 -N_3 C_R1 B_3 X 1.0 -3 180.00 -N_R C_R1 B_3 X 1/2 -6 0.00 -N_2 C_R1 B_3 X 1/2 -6 0.00 -O_3 C_R1 B_3 X 1.0 -3 180.00 -O_R C_R1 B_3 X 1/2 -6 0.00 -O_2 C_R1 B_3 X 1/2 -6 0.00 -Al3 C_R1 B_3 X 1.0 -3 180.00 -Si3 C_R1 B_3 X 1.0 -3 180.00 -P_3 C_R1 B_3 X 1.0 -3 180.00 -S_3 C_R1 B_3 X 1.0 -3 180.00 -Ga3 C_R1 B_3 X 1.0 -3 180.00 -Ge3 C_R1 B_3 X 1.0 -3 180.00 -As3 C_R1 B_3 X 1.0 -3 180.00 -Se3 C_R1 B_3 X 1.0 -3 180.00 -In3 C_R1 B_3 X 1.0 -3 180.00 -Sn3 C_R1 B_3 X 1.0 -3 180.00 -Sb3 C_R1 B_3 X 1.0 -3 180.00 -Te3 C_R1 B_3 X 1.0 -3 180.00 -F_ C_R1 B_3 X 1.0 -3 180.00 -Cl C_R1 B_3 X 1.0 -3 180.00 -Br C_R1 B_3 X 1.0 -3 180.00 -I_ C_R1 B_3 X 1.0 -3 180.00 -H_ C_R1 B_3 X 1.0 -3 180.00 -H___A C_R1 B_3 X 1.0 -3 180.00 -H___b C_R1 B_3 X 1.0 -3 180.00 -C_11 C_R1 B_3 X 1.0 -3 180.00 -C_1 C_R1 B_3 X 1.0 -3 180.00 -N_1 C_R1 B_3 X 1.0 -3 180.00 -O_1 C_R1 B_3 X 1.0 -3 180.00 -X C_R1 B_2 X 2.5 -2 0.00 -B_3 C_R1 C_32 X 1.0 -3 180.00 -B_2 C_R1 C_32 X 1/2 -6 0.00 -C_34 C_R1 C_32 X 1.0 -3 180.00 -C_33 C_R1 C_32 X 1.0 -3 180.00 -C_32 C_R1 C_32 X 1.0 -3 180.00 -C_31 C_R1 C_32 X 1.0 -3 180.00 -C_3 C_R1 C_32 X 1.0 -3 180.00 -C_22 C_R1 C_32 X 1/2 -6 0.00 -C_21 C_R1 C_32 X 1/2 -6 0.00 -C_2 C_R1 C_32 X 1/2 -6 0.00 -C_R2 C_R1 C_32 X 1/2 -6 0.00 -C_R1 C_R1 C_32 X 1/2 -6 0.00 -C_R C_R1 C_32 X 1/2 -6 0.00 -N_3 C_R1 C_32 X 1.0 -3 180.00 -N_R C_R1 C_32 X 1/2 -6 0.00 -N_2 C_R1 C_32 X 1/2 -6 0.00 -O_3 C_R1 C_32 X 1.0 -3 180.00 -O_R C_R1 C_32 X 1/2 -6 0.00 -O_2 C_R1 C_32 X 1/2 -6 0.00 -Al3 C_R1 C_32 X 1.0 -3 180.00 -Si3 C_R1 C_32 X 1.0 -3 180.00 -P_3 C_R1 C_32 X 1.0 -3 180.00 -S_3 C_R1 C_32 X 1.0 -3 180.00 -Ga3 C_R1 C_32 X 1.0 -3 180.00 -Ge3 C_R1 C_32 X 1.0 -3 180.00 -As3 C_R1 C_32 X 1.0 -3 180.00 -Se3 C_R1 C_32 X 1.0 -3 180.00 -In3 C_R1 C_32 X 1.0 -3 180.00 -Sn3 C_R1 C_32 X 1.0 -3 180.00 -Sb3 C_R1 C_32 X 1.0 -3 180.00 -Te3 C_R1 C_32 X 1.0 -3 180.00 -F_ C_R1 C_32 X 1.0 -3 180.00 -Cl C_R1 C_32 X 1.0 -3 180.00 -Br C_R1 C_32 X 1.0 -3 180.00 -I_ C_R1 C_32 X 1.0 -3 180.00 -H_ C_R1 C_32 X 1.0 -3 180.00 -H___A C_R1 C_32 X 1.0 -3 180.00 -H___b C_R1 C_32 X 1.0 -3 180.00 -C_11 C_R1 C_32 X 1.0 -3 180.00 -C_1 C_R1 C_32 X 1.0 -3 180.00 -N_1 C_R1 C_32 X 1.0 -3 180.00 -O_1 C_R1 C_32 X 1.0 -3 180.00 -B_3 C_R1 C_31 X 1.0 -3 180.00 -B_2 C_R1 C_31 X 1/2 -6 0.00 -C_34 C_R1 C_31 X 1.0 -3 180.00 -C_33 C_R1 C_31 X 1.0 -3 180.00 -C_32 C_R1 C_31 X 1.0 -3 180.00 -C_31 C_R1 C_31 X 1.0 -3 180.00 -C_3 C_R1 C_31 X 1.0 -3 180.00 -C_22 C_R1 C_31 X 1/2 -6 0.00 -C_21 C_R1 C_31 X 1/2 -6 0.00 -C_2 C_R1 C_31 X 1/2 -6 0.00 -C_R2 C_R1 C_31 X 1/2 -6 0.00 -C_R1 C_R1 C_31 X 1/2 -6 0.00 -C_R C_R1 C_31 X 1/2 -6 0.00 -N_3 C_R1 C_31 X 1.0 -3 180.00 -N_R C_R1 C_31 X 1/2 -6 0.00 -N_2 C_R1 C_31 X 1/2 -6 0.00 -O_3 C_R1 C_31 X 1.0 -3 180.00 -O_R C_R1 C_31 X 1/2 -6 0.00 -O_2 C_R1 C_31 X 1/2 -6 0.00 -Al3 C_R1 C_31 X 1.0 -3 180.00 -Si3 C_R1 C_31 X 1.0 -3 180.00 -P_3 C_R1 C_31 X 1.0 -3 180.00 -S_3 C_R1 C_31 X 1.0 -3 180.00 -Ga3 C_R1 C_31 X 1.0 -3 180.00 -Ge3 C_R1 C_31 X 1.0 -3 180.00 -As3 C_R1 C_31 X 1.0 -3 180.00 -Se3 C_R1 C_31 X 1.0 -3 180.00 -In3 C_R1 C_31 X 1.0 -3 180.00 -Sn3 C_R1 C_31 X 1.0 -3 180.00 -Sb3 C_R1 C_31 X 1.0 -3 180.00 -Te3 C_R1 C_31 X 1.0 -3 180.00 -F_ C_R1 C_31 X 1.0 -3 180.00 -Cl C_R1 C_31 X 1.0 -3 180.00 -Br C_R1 C_31 X 1.0 -3 180.00 -I_ C_R1 C_31 X 1.0 -3 180.00 -H_ C_R1 C_31 X 1.0 -3 180.00 -H___A C_R1 C_31 X 1.0 -3 180.00 -H___b C_R1 C_31 X 1.0 -3 180.00 -C_11 C_R1 C_31 X 1.0 -3 180.00 -C_1 C_R1 C_31 X 1.0 -3 180.00 -N_1 C_R1 C_31 X 1.0 -3 180.00 -O_1 C_R1 C_31 X 1.0 -3 180.00 -B_3 C_R1 C_3 X 1.0 -3 180.00 -B_2 C_R1 C_3 X 1/2 -6 0.00 -C_34 C_R1 C_3 X 1.0 -3 180.00 -C_33 C_R1 C_3 X 1.0 -3 180.00 -C_32 C_R1 C_3 X 1.0 -3 180.00 -C_31 C_R1 C_3 X 1.0 -3 180.00 -C_3 C_R1 C_3 X 1.0 -3 180.00 -C_22 C_R1 C_3 X 1/2 -6 0.00 -C_21 C_R1 C_3 X 1/2 -6 0.00 -C_2 C_R1 C_3 X 1/2 -6 0.00 -C_R2 C_R1 C_3 X 1/2 -6 0.00 -C_R1 C_R1 C_3 X 1/2 -6 0.00 -C_R C_R1 C_3 X 1/2 -6 0.00 -N_3 C_R1 C_3 X 1.0 -3 180.00 -N_R C_R1 C_3 X 1/2 -6 0.00 -N_2 C_R1 C_3 X 1/2 -6 0.00 -O_3 C_R1 C_3 X 1.0 -3 180.00 -O_R C_R1 C_3 X 1/2 -6 0.00 -O_2 C_R1 C_3 X 1/2 -6 0.00 -Al3 C_R1 C_3 X 1.0 -3 180.00 -Si3 C_R1 C_3 X 1.0 -3 180.00 -P_3 C_R1 C_3 X 1.0 -3 180.00 -S_3 C_R1 C_3 X 1.0 -3 180.00 -Ga3 C_R1 C_3 X 1.0 -3 180.00 -Ge3 C_R1 C_3 X 1.0 -3 180.00 -As3 C_R1 C_3 X 1.0 -3 180.00 -Se3 C_R1 C_3 X 1.0 -3 180.00 -In3 C_R1 C_3 X 1.0 -3 180.00 -Sn3 C_R1 C_3 X 1.0 -3 180.00 -Sb3 C_R1 C_3 X 1.0 -3 180.00 -Te3 C_R1 C_3 X 1.0 -3 180.00 -F_ C_R1 C_3 X 1.0 -3 180.00 -Cl C_R1 C_3 X 1.0 -3 180.00 -Br C_R1 C_3 X 1.0 -3 180.00 -I_ C_R1 C_3 X 1.0 -3 180.00 -H_ C_R1 C_3 X 1.0 -3 180.00 -H___A C_R1 C_3 X 1.0 -3 180.00 -H___b C_R1 C_3 X 1.0 -3 180.00 -C_11 C_R1 C_3 X 1.0 -3 180.00 -C_1 C_R1 C_3 X 1.0 -3 180.00 -N_1 C_R1 C_3 X 1.0 -3 180.00 -O_1 C_R1 C_3 X 1.0 -3 180.00 -X C_R1 C_21 X 2.5 -2 0.00 -X C_R1 C_2 X 2.5 -2 0.00 -X C_R1 C_R1 X 2.5 -2 0.00 -B_3 C_R B_3 X 1.0 -3 180.00 -B_2 C_R B_3 X 1/2 -6 0.00 -C_34 C_R B_3 X 1.0 -3 180.00 -C_33 C_R B_3 X 1.0 -3 180.00 -C_32 C_R B_3 X 1.0 -3 180.00 -C_31 C_R B_3 X 1.0 -3 180.00 -C_3 C_R B_3 X 1.0 -3 180.00 -C_22 C_R B_3 X 1/2 -6 0.00 -C_21 C_R B_3 X 1/2 -6 0.00 -C_2 C_R B_3 X 1/2 -6 0.00 -C_R2 C_R B_3 X 1/2 -6 0.00 -C_R1 C_R B_3 X 1/2 -6 0.00 -C_R C_R B_3 X 1/2 -6 0.00 -N_3 C_R B_3 X 1.0 -3 180.00 -N_R C_R B_3 X 1/2 -6 0.00 -N_2 C_R B_3 X 1/2 -6 0.00 -O_3 C_R B_3 X 1.0 -3 180.00 -O_R C_R B_3 X 1/2 -6 0.00 -O_2 C_R B_3 X 1/2 -6 0.00 -Al3 C_R B_3 X 1.0 -3 180.00 -Si3 C_R B_3 X 1.0 -3 180.00 -P_3 C_R B_3 X 1.0 -3 180.00 -S_3 C_R B_3 X 1.0 -3 180.00 -Ga3 C_R B_3 X 1.0 -3 180.00 -Ge3 C_R B_3 X 1.0 -3 180.00 -As3 C_R B_3 X 1.0 -3 180.00 -Se3 C_R B_3 X 1.0 -3 180.00 -In3 C_R B_3 X 1.0 -3 180.00 -Sn3 C_R B_3 X 1.0 -3 180.00 -Sb3 C_R B_3 X 1.0 -3 180.00 -Te3 C_R B_3 X 1.0 -3 180.00 -F_ C_R B_3 X 1.0 -3 180.00 -Cl C_R B_3 X 1.0 -3 180.00 -Br C_R B_3 X 1.0 -3 180.00 -I_ C_R B_3 X 1.0 -3 180.00 -H_ C_R B_3 X 1.0 -3 180.00 -H___A C_R B_3 X 1.0 -3 180.00 -H___b C_R B_3 X 1.0 -3 180.00 -C_11 C_R B_3 X 1.0 -3 180.00 -C_1 C_R B_3 X 1.0 -3 180.00 -N_1 C_R B_3 X 1.0 -3 180.00 -O_1 C_R B_3 X 1.0 -3 180.00 -X C_R B_2 X 2.5 -2 0.00 -B_3 C_R C_32 X 1.0 -3 180.00 -B_2 C_R C_32 X 1/2 -6 0.00 -C_34 C_R C_32 X 1.0 -3 180.00 -C_33 C_R C_32 X 1.0 -3 180.00 -C_32 C_R C_32 X 1.0 -3 180.00 -C_31 C_R C_32 X 1.0 -3 180.00 -C_3 C_R C_32 X 1.0 -3 180.00 -C_22 C_R C_32 X 1/2 -6 0.00 -C_21 C_R C_32 X 1/2 -6 0.00 -C_2 C_R C_32 X 1/2 -6 0.00 -C_R2 C_R C_32 X 1/2 -6 0.00 -C_R1 C_R C_32 X 1/2 -6 0.00 -C_R C_R C_32 X 1/2 -6 0.00 -N_3 C_R C_32 X 1.0 -3 180.00 -N_R C_R C_32 X 1/2 -6 0.00 -N_2 C_R C_32 X 1/2 -6 0.00 -O_3 C_R C_32 X 1.0 -3 180.00 -O_R C_R C_32 X 1/2 -6 0.00 -O_2 C_R C_32 X 1/2 -6 0.00 -Al3 C_R C_32 X 1.0 -3 180.00 -Si3 C_R C_32 X 1.0 -3 180.00 -P_3 C_R C_32 X 1.0 -3 180.00 -S_3 C_R C_32 X 1.0 -3 180.00 -Ga3 C_R C_32 X 1.0 -3 180.00 -Ge3 C_R C_32 X 1.0 -3 180.00 -As3 C_R C_32 X 1.0 -3 180.00 -Se3 C_R C_32 X 1.0 -3 180.00 -In3 C_R C_32 X 1.0 -3 180.00 -Sn3 C_R C_32 X 1.0 -3 180.00 -Sb3 C_R C_32 X 1.0 -3 180.00 -Te3 C_R C_32 X 1.0 -3 180.00 -F_ C_R C_32 X 1.0 -3 180.00 -Cl C_R C_32 X 1.0 -3 180.00 -Br C_R C_32 X 1.0 -3 180.00 -I_ C_R C_32 X 1.0 -3 180.00 -H_ C_R C_32 X 1.0 -3 180.00 -H___A C_R C_32 X 1.0 -3 180.00 -H___b C_R C_32 X 1.0 -3 180.00 -C_11 C_R C_32 X 1.0 -3 180.00 -C_1 C_R C_32 X 1.0 -3 180.00 -N_1 C_R C_32 X 1.0 -3 180.00 -O_1 C_R C_32 X 1.0 -3 180.00 -B_3 C_R C_31 X 1.0 -3 180.00 -B_2 C_R C_31 X 1/2 -6 0.00 -C_34 C_R C_31 X 1.0 -3 180.00 -C_33 C_R C_31 X 1.0 -3 180.00 -C_32 C_R C_31 X 1.0 -3 180.00 -C_31 C_R C_31 X 1.0 -3 180.00 -C_3 C_R C_31 X 1.0 -3 180.00 -C_22 C_R C_31 X 1/2 -6 0.00 -C_21 C_R C_31 X 1/2 -6 0.00 -C_2 C_R C_31 X 1/2 -6 0.00 -C_R2 C_R C_31 X 1/2 -6 0.00 -C_R1 C_R C_31 X 1/2 -6 0.00 -C_R C_R C_31 X 1/2 -6 0.00 -N_3 C_R C_31 X 1.0 -3 180.00 -N_R C_R C_31 X 1/2 -6 0.00 -N_2 C_R C_31 X 1/2 -6 0.00 -O_3 C_R C_31 X 1.0 -3 180.00 -O_R C_R C_31 X 1/2 -6 0.00 -O_2 C_R C_31 X 1/2 -6 0.00 -Al3 C_R C_31 X 1.0 -3 180.00 -Si3 C_R C_31 X 1.0 -3 180.00 -P_3 C_R C_31 X 1.0 -3 180.00 -S_3 C_R C_31 X 1.0 -3 180.00 -Ga3 C_R C_31 X 1.0 -3 180.00 -Ge3 C_R C_31 X 1.0 -3 180.00 -As3 C_R C_31 X 1.0 -3 180.00 -Se3 C_R C_31 X 1.0 -3 180.00 -In3 C_R C_31 X 1.0 -3 180.00 -Sn3 C_R C_31 X 1.0 -3 180.00 -Sb3 C_R C_31 X 1.0 -3 180.00 -Te3 C_R C_31 X 1.0 -3 180.00 -F_ C_R C_31 X 1.0 -3 180.00 -Cl C_R C_31 X 1.0 -3 180.00 -Br C_R C_31 X 1.0 -3 180.00 -I_ C_R C_31 X 1.0 -3 180.00 -H_ C_R C_31 X 1.0 -3 180.00 -H___A C_R C_31 X 1.0 -3 180.00 -H___b C_R C_31 X 1.0 -3 180.00 -C_11 C_R C_31 X 1.0 -3 180.00 -C_1 C_R C_31 X 1.0 -3 180.00 -N_1 C_R C_31 X 1.0 -3 180.00 -O_1 C_R C_31 X 1.0 -3 180.00 -B_3 C_R C_3 X 1.0 -3 180.00 -B_2 C_R C_3 X 1/2 -6 0.00 -C_34 C_R C_3 X 1.0 -3 180.00 -C_33 C_R C_3 X 1.0 -3 180.00 -C_32 C_R C_3 X 1.0 -3 180.00 -C_31 C_R C_3 X 1.0 -3 180.00 -C_3 C_R C_3 X 1.0 -3 180.00 -C_22 C_R C_3 X 1/2 -6 0.00 -C_21 C_R C_3 X 1/2 -6 0.00 -C_2 C_R C_3 X 1/2 -6 0.00 -C_R2 C_R C_3 X 1/2 -6 0.00 -C_R1 C_R C_3 X 1/2 -6 0.00 -C_R C_R C_3 X 1/2 -6 0.00 -N_3 C_R C_3 X 1.0 -3 180.00 -N_R C_R C_3 X 1/2 -6 0.00 -N_2 C_R C_3 X 1/2 -6 0.00 -O_3 C_R C_3 X 1.0 -3 180.00 -O_R C_R C_3 X 1/2 -6 0.00 -O_2 C_R C_3 X 1/2 -6 0.00 -Al3 C_R C_3 X 1.0 -3 180.00 -Si3 C_R C_3 X 1.0 -3 180.00 -P_3 C_R C_3 X 1.0 -3 180.00 -S_3 C_R C_3 X 1.0 -3 180.00 -Ga3 C_R C_3 X 1.0 -3 180.00 -Ge3 C_R C_3 X 1.0 -3 180.00 -As3 C_R C_3 X 1.0 -3 180.00 -Se3 C_R C_3 X 1.0 -3 180.00 -In3 C_R C_3 X 1.0 -3 180.00 -Sn3 C_R C_3 X 1.0 -3 180.00 -Sb3 C_R C_3 X 1.0 -3 180.00 -Te3 C_R C_3 X 1.0 -3 180.00 -F_ C_R C_3 X 1.0 -3 180.00 -Cl C_R C_3 X 1.0 -3 180.00 -Br C_R C_3 X 1.0 -3 180.00 -I_ C_R C_3 X 1.0 -3 180.00 -H_ C_R C_3 X 1.0 -3 180.00 -H___A C_R C_3 X 1.0 -3 180.00 -H___b C_R C_3 X 1.0 -3 180.00 -C_11 C_R C_3 X 1.0 -3 180.00 -C_1 C_R C_3 X 1.0 -3 180.00 -N_1 C_R C_3 X 1.0 -3 180.00 -O_1 C_R C_3 X 1.0 -3 180.00 -X C_R C_21 X 2.5 -2 0.00 -X C_R C_2 X 2.5 -2 0.00 -X C_R C_R1 X 2.5 -2 0.00 -X C_R C_R X 2.5 -2 0.00 -X N_3 B_3 X 1.0 -3 180.00 -B_3 B_2 N_3 X 1.0 -3 180.00 -B_2 B_2 N_3 X 1/2 -6 0.00 -C_34 B_2 N_3 X 1.0 -3 180.00 -C_33 B_2 N_3 X 1.0 -3 180.00 -C_32 B_2 N_3 X 1.0 -3 180.00 -C_31 B_2 N_3 X 1.0 -3 180.00 -C_3 B_2 N_3 X 1.0 -3 180.00 -C_22 B_2 N_3 X 1/2 -6 0.00 -C_21 B_2 N_3 X 1/2 -6 0.00 -C_2 B_2 N_3 X 1/2 -6 0.00 -C_R2 B_2 N_3 X 1/2 -6 0.00 -C_R1 B_2 N_3 X 1/2 -6 0.00 -C_R B_2 N_3 X 1/2 -6 0.00 -N_3 B_2 N_3 X 1.0 -3 180.00 -N_R B_2 N_3 X 1/2 -6 0.00 -N_2 B_2 N_3 X 1/2 -6 0.00 -O_3 B_2 N_3 X 1.0 -3 180.00 -O_R B_2 N_3 X 1/2 -6 0.00 -O_2 B_2 N_3 X 1/2 -6 0.00 -Al3 B_2 N_3 X 1.0 -3 180.00 -Si3 B_2 N_3 X 1.0 -3 180.00 -P_3 B_2 N_3 X 1.0 -3 180.00 -S_3 B_2 N_3 X 1.0 -3 180.00 -Ga3 B_2 N_3 X 1.0 -3 180.00 -Ge3 B_2 N_3 X 1.0 -3 180.00 -As3 B_2 N_3 X 1.0 -3 180.00 -Se3 B_2 N_3 X 1.0 -3 180.00 -In3 B_2 N_3 X 1.0 -3 180.00 -Sn3 B_2 N_3 X 1.0 -3 180.00 -Sb3 B_2 N_3 X 1.0 -3 180.00 -Te3 B_2 N_3 X 1.0 -3 180.00 -F_ B_2 N_3 X 1.0 -3 180.00 -Cl B_2 N_3 X 1.0 -3 180.00 -Br B_2 N_3 X 1.0 -3 180.00 -I_ B_2 N_3 X 1.0 -3 180.00 -H_ B_2 N_3 X 1.0 -3 180.00 -H___A B_2 N_3 X 1.0 -3 180.00 -H___b B_2 N_3 X 1.0 -3 180.00 -C_11 B_2 N_3 X 1.0 -3 180.00 -C_1 B_2 N_3 X 1.0 -3 180.00 -N_1 B_2 N_3 X 1.0 -3 180.00 -O_1 B_2 N_3 X 1.0 -3 180.00 -X N_3 C_31 X 1.0 -3 180.00 -X N_3 C_3 X 1.0 -3 180.00 -B_3 C_21 N_3 X 1.0 -3 180.00 -B_2 C_21 N_3 X 1/2 -6 0.00 -C_34 C_21 N_3 X 1.0 -3 180.00 -C_33 C_21 N_3 X 1.0 -3 180.00 -C_32 C_21 N_3 X 1.0 -3 180.00 -C_31 C_21 N_3 X 1.0 -3 180.00 -C_3 C_21 N_3 X 1.0 -3 180.00 -C_22 C_21 N_3 X 1/2 -6 0.00 -C_21 C_21 N_3 X 1/2 -6 0.00 -C_2 C_21 N_3 X 1/2 -6 0.00 -C_R2 C_21 N_3 X 1/2 -6 0.00 -C_R1 C_21 N_3 X 1/2 -6 0.00 -C_R C_21 N_3 X 1/2 -6 0.00 -N_3 C_21 N_3 X 1.0 -3 180.00 -N_R C_21 N_3 X 1/2 -6 0.00 -N_2 C_21 N_3 X 1/2 -6 0.00 -O_3 C_21 N_3 X 1.0 -3 180.00 -O_R C_21 N_3 X 1/2 -6 0.00 -O_2 C_21 N_3 X 1/2 -6 0.00 -Al3 C_21 N_3 X 1.0 -3 180.00 -Si3 C_21 N_3 X 1.0 -3 180.00 -P_3 C_21 N_3 X 1.0 -3 180.00 -S_3 C_21 N_3 X 1.0 -3 180.00 -Ga3 C_21 N_3 X 1.0 -3 180.00 -Ge3 C_21 N_3 X 1.0 -3 180.00 -As3 C_21 N_3 X 1.0 -3 180.00 -Se3 C_21 N_3 X 1.0 -3 180.00 -In3 C_21 N_3 X 1.0 -3 180.00 -Sn3 C_21 N_3 X 1.0 -3 180.00 -Sb3 C_21 N_3 X 1.0 -3 180.00 -Te3 C_21 N_3 X 1.0 -3 180.00 -F_ C_21 N_3 X 1.0 -3 180.00 -Cl C_21 N_3 X 1.0 -3 180.00 -Br C_21 N_3 X 1.0 -3 180.00 -I_ C_21 N_3 X 1.0 -3 180.00 -H_ C_21 N_3 X 1.0 -3 180.00 -H___A C_21 N_3 X 1.0 -3 180.00 -H___b C_21 N_3 X 1.0 -3 180.00 -C_11 C_21 N_3 X 1.0 -3 180.00 -C_1 C_21 N_3 X 1.0 -3 180.00 -N_1 C_21 N_3 X 1.0 -3 180.00 -O_1 C_21 N_3 X 1.0 -3 180.00 -B_3 C_2 N_3 X 1.0 -3 180.00 -B_2 C_2 N_3 X 1/2 -6 0.00 -C_34 C_2 N_3 X 1.0 -3 180.00 -C_33 C_2 N_3 X 1.0 -3 180.00 -C_32 C_2 N_3 X 1.0 -3 180.00 -C_31 C_2 N_3 X 1.0 -3 180.00 -C_3 C_2 N_3 X 1.0 -3 180.00 -C_22 C_2 N_3 X 1/2 -6 0.00 -C_21 C_2 N_3 X 1/2 -6 0.00 -C_2 C_2 N_3 X 1/2 -6 0.00 -C_R2 C_2 N_3 X 1/2 -6 0.00 -C_R1 C_2 N_3 X 1/2 -6 0.00 -C_R C_2 N_3 X 1/2 -6 0.00 -N_3 C_2 N_3 X 1.0 -3 180.00 -N_R C_2 N_3 X 1/2 -6 0.00 -N_2 C_2 N_3 X 1/2 -6 0.00 -O_3 C_2 N_3 X 1.0 -3 180.00 -O_R C_2 N_3 X 1/2 -6 0.00 -O_2 C_2 N_3 X 1/2 -6 0.00 -Al3 C_2 N_3 X 1.0 -3 180.00 -Si3 C_2 N_3 X 1.0 -3 180.00 -P_3 C_2 N_3 X 1.0 -3 180.00 -S_3 C_2 N_3 X 1.0 -3 180.00 -Ga3 C_2 N_3 X 1.0 -3 180.00 -Ge3 C_2 N_3 X 1.0 -3 180.00 -As3 C_2 N_3 X 1.0 -3 180.00 -Se3 C_2 N_3 X 1.0 -3 180.00 -In3 C_2 N_3 X 1.0 -3 180.00 -Sn3 C_2 N_3 X 1.0 -3 180.00 -Sb3 C_2 N_3 X 1.0 -3 180.00 -Te3 C_2 N_3 X 1.0 -3 180.00 -F_ C_2 N_3 X 1.0 -3 180.00 -Cl C_2 N_3 X 1.0 -3 180.00 -Br C_2 N_3 X 1.0 -3 180.00 -I_ C_2 N_3 X 1.0 -3 180.00 -H_ C_2 N_3 X 1.0 -3 180.00 -H___A C_2 N_3 X 1.0 -3 180.00 -H___b C_2 N_3 X 1.0 -3 180.00 -C_11 C_2 N_3 X 1.0 -3 180.00 -C_1 C_2 N_3 X 1.0 -3 180.00 -N_1 C_2 N_3 X 1.0 -3 180.00 -O_1 C_2 N_3 X 1.0 -3 180.00 -B_3 C_R1 N_3 X 1.0 -3 180.00 -B_2 C_R1 N_3 X 1/2 -6 0.00 -C_34 C_R1 N_3 X 1.0 -3 180.00 -C_33 C_R1 N_3 X 1.0 -3 180.00 -C_32 C_R1 N_3 X 1.0 -3 180.00 -C_31 C_R1 N_3 X 1.0 -3 180.00 -C_3 C_R1 N_3 X 1.0 -3 180.00 -C_22 C_R1 N_3 X 1/2 -6 0.00 -C_21 C_R1 N_3 X 1/2 -6 0.00 -C_2 C_R1 N_3 X 1/2 -6 0.00 -C_R2 C_R1 N_3 X 1/2 -6 0.00 -C_R1 C_R1 N_3 X 1/2 -6 0.00 -C_R C_R1 N_3 X 1/2 -6 0.00 -N_3 C_R1 N_3 X 1.0 -3 180.00 -N_R C_R1 N_3 X 1/2 -6 0.00 -N_2 C_R1 N_3 X 1/2 -6 0.00 -O_3 C_R1 N_3 X 1.0 -3 180.00 -O_R C_R1 N_3 X 1/2 -6 0.00 -O_2 C_R1 N_3 X 1/2 -6 0.00 -Al3 C_R1 N_3 X 1.0 -3 180.00 -Si3 C_R1 N_3 X 1.0 -3 180.00 -P_3 C_R1 N_3 X 1.0 -3 180.00 -S_3 C_R1 N_3 X 1.0 -3 180.00 -Ga3 C_R1 N_3 X 1.0 -3 180.00 -Ge3 C_R1 N_3 X 1.0 -3 180.00 -As3 C_R1 N_3 X 1.0 -3 180.00 -Se3 C_R1 N_3 X 1.0 -3 180.00 -In3 C_R1 N_3 X 1.0 -3 180.00 -Sn3 C_R1 N_3 X 1.0 -3 180.00 -Sb3 C_R1 N_3 X 1.0 -3 180.00 -Te3 C_R1 N_3 X 1.0 -3 180.00 -F_ C_R1 N_3 X 1.0 -3 180.00 -Cl C_R1 N_3 X 1.0 -3 180.00 -Br C_R1 N_3 X 1.0 -3 180.00 -I_ C_R1 N_3 X 1.0 -3 180.00 -H_ C_R1 N_3 X 1.0 -3 180.00 -H___A C_R1 N_3 X 1.0 -3 180.00 -H___b C_R1 N_3 X 1.0 -3 180.00 -C_11 C_R1 N_3 X 1.0 -3 180.00 -C_1 C_R1 N_3 X 1.0 -3 180.00 -N_1 C_R1 N_3 X 1.0 -3 180.00 -O_1 C_R1 N_3 X 1.0 -3 180.00 -B_3 C_R N_3 X 1.0 -3 180.00 -B_2 C_R N_3 X 1/2 -6 0.00 -C_34 C_R N_3 X 1.0 -3 180.00 -C_33 C_R N_3 X 1.0 -3 180.00 -C_32 C_R N_3 X 1.0 -3 180.00 -C_31 C_R N_3 X 1.0 -3 180.00 -C_3 C_R N_3 X 1.0 -3 180.00 -C_22 C_R N_3 X 1/2 -6 0.00 -C_21 C_R N_3 X 1/2 -6 0.00 -C_2 C_R N_3 X 1/2 -6 0.00 -C_R2 C_R N_3 X 1/2 -6 0.00 -C_R1 C_R N_3 X 1/2 -6 0.00 -C_R C_R N_3 X 1/2 -6 0.00 -N_3 C_R N_3 X 1.0 -3 180.00 -N_R C_R N_3 X 1/2 -6 0.00 -N_2 C_R N_3 X 1/2 -6 0.00 -O_3 C_R N_3 X 1.0 -3 180.00 -O_R C_R N_3 X 1/2 -6 0.00 -O_2 C_R N_3 X 1/2 -6 0.00 -Al3 C_R N_3 X 1.0 -3 180.00 -Si3 C_R N_3 X 1.0 -3 180.00 -P_3 C_R N_3 X 1.0 -3 180.00 -S_3 C_R N_3 X 1.0 -3 180.00 -Ga3 C_R N_3 X 1.0 -3 180.00 -Ge3 C_R N_3 X 1.0 -3 180.00 -As3 C_R N_3 X 1.0 -3 180.00 -Se3 C_R N_3 X 1.0 -3 180.00 -In3 C_R N_3 X 1.0 -3 180.00 -Sn3 C_R N_3 X 1.0 -3 180.00 -Sb3 C_R N_3 X 1.0 -3 180.00 -Te3 C_R N_3 X 1.0 -3 180.00 -F_ C_R N_3 X 1.0 -3 180.00 -Cl C_R N_3 X 1.0 -3 180.00 -Br C_R N_3 X 1.0 -3 180.00 -I_ C_R N_3 X 1.0 -3 180.00 -H_ C_R N_3 X 1.0 -3 180.00 -H___A C_R N_3 X 1.0 -3 180.00 -H___b C_R N_3 X 1.0 -3 180.00 -C_11 C_R N_3 X 1.0 -3 180.00 -C_1 C_R N_3 X 1.0 -3 180.00 -N_1 C_R N_3 X 1.0 -3 180.00 -O_1 C_R N_3 X 1.0 -3 180.00 -X N_3 N_3 X 1.0 -3 180.00 -B_3 N_R B_3 X 1.0 -3 180.00 -B_2 N_R B_3 X 1/2 -6 0.00 -C_34 N_R B_3 X 1.0 -3 180.00 -C_33 N_R B_3 X 1.0 -3 180.00 -C_32 N_R B_3 X 1.0 -3 180.00 -C_31 N_R B_3 X 1.0 -3 180.00 -C_3 N_R B_3 X 1.0 -3 180.00 -C_22 N_R B_3 X 1/2 -6 0.00 -C_21 N_R B_3 X 1/2 -6 0.00 -C_2 N_R B_3 X 1/2 -6 0.00 -C_R2 N_R B_3 X 1/2 -6 0.00 -C_R1 N_R B_3 X 1/2 -6 0.00 -C_R N_R B_3 X 1/2 -6 0.00 -N_3 N_R B_3 X 1.0 -3 180.00 -N_R N_R B_3 X 1/2 -6 0.00 -N_2 N_R B_3 X 1/2 -6 0.00 -O_3 N_R B_3 X 1.0 -3 180.00 -O_R N_R B_3 X 1/2 -6 0.00 -O_2 N_R B_3 X 1/2 -6 0.00 -Al3 N_R B_3 X 1.0 -3 180.00 -Si3 N_R B_3 X 1.0 -3 180.00 -P_3 N_R B_3 X 1.0 -3 180.00 -S_3 N_R B_3 X 1.0 -3 180.00 -Ga3 N_R B_3 X 1.0 -3 180.00 -Ge3 N_R B_3 X 1.0 -3 180.00 -As3 N_R B_3 X 1.0 -3 180.00 -Se3 N_R B_3 X 1.0 -3 180.00 -In3 N_R B_3 X 1.0 -3 180.00 -Sn3 N_R B_3 X 1.0 -3 180.00 -Sb3 N_R B_3 X 1.0 -3 180.00 -Te3 N_R B_3 X 1.0 -3 180.00 -F_ N_R B_3 X 1.0 -3 180.00 -Cl N_R B_3 X 1.0 -3 180.00 -Br N_R B_3 X 1.0 -3 180.00 -I_ N_R B_3 X 1.0 -3 180.00 -H_ N_R B_3 X 1.0 -3 180.00 -H___A N_R B_3 X 1.0 -3 180.00 -H___b N_R B_3 X 1.0 -3 180.00 -C_11 N_R B_3 X 1.0 -3 180.00 -C_1 N_R B_3 X 1.0 -3 180.00 -N_1 N_R B_3 X 1.0 -3 180.00 -O_1 N_R B_3 X 1.0 -3 180.00 -X N_R B_2 X 2.5 -2 0.00 -B_3 N_R C_32 X 1.0 -3 180.00 -B_2 N_R C_32 X 1/2 -6 0.00 -C_34 N_R C_32 X 1.0 -3 180.00 -C_33 N_R C_32 X 1.0 -3 180.00 -C_32 N_R C_32 X 1.0 -3 180.00 -C_31 N_R C_32 X 1.0 -3 180.00 -C_3 N_R C_32 X 1.0 -3 180.00 -C_22 N_R C_32 X 1/2 -6 0.00 -C_21 N_R C_32 X 1/2 -6 0.00 -C_2 N_R C_32 X 1/2 -6 0.00 -C_R2 N_R C_32 X 1/2 -6 0.00 -C_R1 N_R C_32 X 1/2 -6 0.00 -C_R N_R C_32 X 1/2 -6 0.00 -N_3 N_R C_32 X 1.0 -3 180.00 -N_R N_R C_32 X 1/2 -6 0.00 -N_2 N_R C_32 X 1/2 -6 0.00 -O_3 N_R C_32 X 1.0 -3 180.00 -O_R N_R C_32 X 1/2 -6 0.00 -O_2 N_R C_32 X 1/2 -6 0.00 -Al3 N_R C_32 X 1.0 -3 180.00 -Si3 N_R C_32 X 1.0 -3 180.00 -P_3 N_R C_32 X 1.0 -3 180.00 -S_3 N_R C_32 X 1.0 -3 180.00 -Ga3 N_R C_32 X 1.0 -3 180.00 -Ge3 N_R C_32 X 1.0 -3 180.00 -As3 N_R C_32 X 1.0 -3 180.00 -Se3 N_R C_32 X 1.0 -3 180.00 -In3 N_R C_32 X 1.0 -3 180.00 -Sn3 N_R C_32 X 1.0 -3 180.00 -Sb3 N_R C_32 X 1.0 -3 180.00 -Te3 N_R C_32 X 1.0 -3 180.00 -F_ N_R C_32 X 1.0 -3 180.00 -Cl N_R C_32 X 1.0 -3 180.00 -Br N_R C_32 X 1.0 -3 180.00 -I_ N_R C_32 X 1.0 -3 180.00 -H_ N_R C_32 X 1.0 -3 180.00 -H___A N_R C_32 X 1.0 -3 180.00 -H___b N_R C_32 X 1.0 -3 180.00 -C_11 N_R C_32 X 1.0 -3 180.00 -C_1 N_R C_32 X 1.0 -3 180.00 -N_1 N_R C_32 X 1.0 -3 180.00 -O_1 N_R C_32 X 1.0 -3 180.00 -B_3 N_R C_31 X 1.0 -3 180.00 -B_2 N_R C_31 X 1/2 -6 0.00 -C_34 N_R C_31 X 1.0 -3 180.00 -C_33 N_R C_31 X 1.0 -3 180.00 -C_32 N_R C_31 X 1.0 -3 180.00 -C_31 N_R C_31 X 1.0 -3 180.00 -C_3 N_R C_31 X 1.0 -3 180.00 -C_22 N_R C_31 X 1/2 -6 0.00 -C_21 N_R C_31 X 1/2 -6 0.00 -C_2 N_R C_31 X 1/2 -6 0.00 -C_R2 N_R C_31 X 1/2 -6 0.00 -C_R1 N_R C_31 X 1/2 -6 0.00 -C_R N_R C_31 X 1/2 -6 0.00 -N_3 N_R C_31 X 1.0 -3 180.00 -N_R N_R C_31 X 1/2 -6 0.00 -N_2 N_R C_31 X 1/2 -6 0.00 -O_3 N_R C_31 X 1.0 -3 180.00 -O_R N_R C_31 X 1/2 -6 0.00 -O_2 N_R C_31 X 1/2 -6 0.00 -Al3 N_R C_31 X 1.0 -3 180.00 -Si3 N_R C_31 X 1.0 -3 180.00 -P_3 N_R C_31 X 1.0 -3 180.00 -S_3 N_R C_31 X 1.0 -3 180.00 -Ga3 N_R C_31 X 1.0 -3 180.00 -Ge3 N_R C_31 X 1.0 -3 180.00 -As3 N_R C_31 X 1.0 -3 180.00 -Se3 N_R C_31 X 1.0 -3 180.00 -In3 N_R C_31 X 1.0 -3 180.00 -Sn3 N_R C_31 X 1.0 -3 180.00 -Sb3 N_R C_31 X 1.0 -3 180.00 -Te3 N_R C_31 X 1.0 -3 180.00 -F_ N_R C_31 X 1.0 -3 180.00 -Cl N_R C_31 X 1.0 -3 180.00 -Br N_R C_31 X 1.0 -3 180.00 -I_ N_R C_31 X 1.0 -3 180.00 -H_ N_R C_31 X 1.0 -3 180.00 -H___A N_R C_31 X 1.0 -3 180.00 -H___b N_R C_31 X 1.0 -3 180.00 -C_11 N_R C_31 X 1.0 -3 180.00 -C_1 N_R C_31 X 1.0 -3 180.00 -N_1 N_R C_31 X 1.0 -3 180.00 -O_1 N_R C_31 X 1.0 -3 180.00 -B_3 N_R C_3 X 1.0 -3 180.00 -B_2 N_R C_3 X 1/2 -6 0.00 -C_34 N_R C_3 X 1.0 -3 180.00 -C_33 N_R C_3 X 1.0 -3 180.00 -C_32 N_R C_3 X 1.0 -3 180.00 -C_31 N_R C_3 X 1.0 -3 180.00 -C_3 N_R C_3 X 1.0 -3 180.00 -C_22 N_R C_3 X 1/2 -6 0.00 -C_21 N_R C_3 X 1/2 -6 0.00 -C_2 N_R C_3 X 1/2 -6 0.00 -C_R2 N_R C_3 X 1/2 -6 0.00 -C_R1 N_R C_3 X 1/2 -6 0.00 -C_R N_R C_3 X 1/2 -6 0.00 -N_3 N_R C_3 X 1.0 -3 180.00 -N_R N_R C_3 X 1/2 -6 0.00 -N_2 N_R C_3 X 1/2 -6 0.00 -O_3 N_R C_3 X 1.0 -3 180.00 -O_R N_R C_3 X 1/2 -6 0.00 -O_2 N_R C_3 X 1/2 -6 0.00 -Al3 N_R C_3 X 1.0 -3 180.00 -Si3 N_R C_3 X 1.0 -3 180.00 -P_3 N_R C_3 X 1.0 -3 180.00 -S_3 N_R C_3 X 1.0 -3 180.00 -Ga3 N_R C_3 X 1.0 -3 180.00 -Ge3 N_R C_3 X 1.0 -3 180.00 -As3 N_R C_3 X 1.0 -3 180.00 -Se3 N_R C_3 X 1.0 -3 180.00 -In3 N_R C_3 X 1.0 -3 180.00 -Sn3 N_R C_3 X 1.0 -3 180.00 -Sb3 N_R C_3 X 1.0 -3 180.00 -Te3 N_R C_3 X 1.0 -3 180.00 -F_ N_R C_3 X 1.0 -3 180.00 -Cl N_R C_3 X 1.0 -3 180.00 -Br N_R C_3 X 1.0 -3 180.00 -I_ N_R C_3 X 1.0 -3 180.00 -H_ N_R C_3 X 1.0 -3 180.00 -H___A N_R C_3 X 1.0 -3 180.00 -H___b N_R C_3 X 1.0 -3 180.00 -C_11 N_R C_3 X 1.0 -3 180.00 -C_1 N_R C_3 X 1.0 -3 180.00 -N_1 N_R C_3 X 1.0 -3 180.00 -O_1 N_R C_3 X 1.0 -3 180.00 -X N_R C_21 X 2.5 -2 0.00 -X N_R C_2 X 2.5 -2 0.00 -X N_R C_R1 X 2.5 -2 0.00 -X N_R C_R X 2.5 -2 0.00 -B_3 N_R N_3 X 1.0 -3 180.00 -B_2 N_R N_3 X 1/2 -6 0.00 -C_34 N_R N_3 X 1.0 -3 180.00 -C_33 N_R N_3 X 1.0 -3 180.00 -C_32 N_R N_3 X 1.0 -3 180.00 -C_31 N_R N_3 X 1.0 -3 180.00 -C_3 N_R N_3 X 1.0 -3 180.00 -C_22 N_R N_3 X 1/2 -6 0.00 -C_21 N_R N_3 X 1/2 -6 0.00 -C_2 N_R N_3 X 1/2 -6 0.00 -C_R2 N_R N_3 X 1/2 -6 0.00 -C_R1 N_R N_3 X 1/2 -6 0.00 -C_R N_R N_3 X 1/2 -6 0.00 -N_3 N_R N_3 X 1.0 -3 180.00 -N_R N_R N_3 X 1/2 -6 0.00 -N_2 N_R N_3 X 1/2 -6 0.00 -O_3 N_R N_3 X 1.0 -3 180.00 -O_R N_R N_3 X 1/2 -6 0.00 -O_2 N_R N_3 X 1/2 -6 0.00 -Al3 N_R N_3 X 1.0 -3 180.00 -Si3 N_R N_3 X 1.0 -3 180.00 -P_3 N_R N_3 X 1.0 -3 180.00 -S_3 N_R N_3 X 1.0 -3 180.00 -Ga3 N_R N_3 X 1.0 -3 180.00 -Ge3 N_R N_3 X 1.0 -3 180.00 -As3 N_R N_3 X 1.0 -3 180.00 -Se3 N_R N_3 X 1.0 -3 180.00 -In3 N_R N_3 X 1.0 -3 180.00 -Sn3 N_R N_3 X 1.0 -3 180.00 -Sb3 N_R N_3 X 1.0 -3 180.00 -Te3 N_R N_3 X 1.0 -3 180.00 -F_ N_R N_3 X 1.0 -3 180.00 -Cl N_R N_3 X 1.0 -3 180.00 -Br N_R N_3 X 1.0 -3 180.00 -I_ N_R N_3 X 1.0 -3 180.00 -H_ N_R N_3 X 1.0 -3 180.00 -H___A N_R N_3 X 1.0 -3 180.00 -H___b N_R N_3 X 1.0 -3 180.00 -C_11 N_R N_3 X 1.0 -3 180.00 -C_1 N_R N_3 X 1.0 -3 180.00 -N_1 N_R N_3 X 1.0 -3 180.00 -O_1 N_R N_3 X 1.0 -3 180.00 -X N_R N_R X 2.5 -2 0.00 -B_3 N_2 B_3 X 1.0 -3 180.00 -B_2 N_2 B_3 X 1/2 -6 0.00 -C_34 N_2 B_3 X 1.0 -3 180.00 -C_33 N_2 B_3 X 1.0 -3 180.00 -C_32 N_2 B_3 X 1.0 -3 180.00 -C_31 N_2 B_3 X 1.0 -3 180.00 -C_3 N_2 B_3 X 1.0 -3 180.00 -C_22 N_2 B_3 X 1/2 -6 0.00 -C_21 N_2 B_3 X 1/2 -6 0.00 -C_2 N_2 B_3 X 1/2 -6 0.00 -C_R2 N_2 B_3 X 1/2 -6 0.00 -C_R1 N_2 B_3 X 1/2 -6 0.00 -C_R N_2 B_3 X 1/2 -6 0.00 -N_3 N_2 B_3 X 1.0 -3 180.00 -N_R N_2 B_3 X 1/2 -6 0.00 -N_2 N_2 B_3 X 1/2 -6 0.00 -O_3 N_2 B_3 X 1.0 -3 180.00 -O_R N_2 B_3 X 1/2 -6 0.00 -O_2 N_2 B_3 X 1/2 -6 0.00 -Al3 N_2 B_3 X 1.0 -3 180.00 -Si3 N_2 B_3 X 1.0 -3 180.00 -P_3 N_2 B_3 X 1.0 -3 180.00 -S_3 N_2 B_3 X 1.0 -3 180.00 -Ga3 N_2 B_3 X 1.0 -3 180.00 -Ge3 N_2 B_3 X 1.0 -3 180.00 -As3 N_2 B_3 X 1.0 -3 180.00 -Se3 N_2 B_3 X 1.0 -3 180.00 -In3 N_2 B_3 X 1.0 -3 180.00 -Sn3 N_2 B_3 X 1.0 -3 180.00 -Sb3 N_2 B_3 X 1.0 -3 180.00 -Te3 N_2 B_3 X 1.0 -3 180.00 -F_ N_2 B_3 X 1.0 -3 180.00 -Cl N_2 B_3 X 1.0 -3 180.00 -Br N_2 B_3 X 1.0 -3 180.00 -I_ N_2 B_3 X 1.0 -3 180.00 -H_ N_2 B_3 X 1.0 -3 180.00 -H___A N_2 B_3 X 1.0 -3 180.00 -H___b N_2 B_3 X 1.0 -3 180.00 -C_11 N_2 B_3 X 1.0 -3 180.00 -C_1 N_2 B_3 X 1.0 -3 180.00 -N_1 N_2 B_3 X 1.0 -3 180.00 -O_1 N_2 B_3 X 1.0 -3 180.00 -X N_2 B_2 X 2.5 -2 0.00 -B_3 N_2 C_32 X 1.0 -3 180.00 -B_2 N_2 C_32 X 1/2 -6 0.00 -C_34 N_2 C_32 X 1.0 -3 180.00 -C_33 N_2 C_32 X 1.0 -3 180.00 -C_32 N_2 C_32 X 1.0 -3 180.00 -C_31 N_2 C_32 X 1.0 -3 180.00 -C_3 N_2 C_32 X 1.0 -3 180.00 -C_22 N_2 C_32 X 1/2 -6 0.00 -C_21 N_2 C_32 X 1/2 -6 0.00 -C_2 N_2 C_32 X 1/2 -6 0.00 -C_R2 N_2 C_32 X 1/2 -6 0.00 -C_R1 N_2 C_32 X 1/2 -6 0.00 -C_R N_2 C_32 X 1/2 -6 0.00 -N_3 N_2 C_32 X 1.0 -3 180.00 -N_R N_2 C_32 X 1/2 -6 0.00 -N_2 N_2 C_32 X 1/2 -6 0.00 -O_3 N_2 C_32 X 1.0 -3 180.00 -O_R N_2 C_32 X 1/2 -6 0.00 -O_2 N_2 C_32 X 1/2 -6 0.00 -Al3 N_2 C_32 X 1.0 -3 180.00 -Si3 N_2 C_32 X 1.0 -3 180.00 -P_3 N_2 C_32 X 1.0 -3 180.00 -S_3 N_2 C_32 X 1.0 -3 180.00 -Ga3 N_2 C_32 X 1.0 -3 180.00 -Ge3 N_2 C_32 X 1.0 -3 180.00 -As3 N_2 C_32 X 1.0 -3 180.00 -Se3 N_2 C_32 X 1.0 -3 180.00 -In3 N_2 C_32 X 1.0 -3 180.00 -Sn3 N_2 C_32 X 1.0 -3 180.00 -Sb3 N_2 C_32 X 1.0 -3 180.00 -Te3 N_2 C_32 X 1.0 -3 180.00 -F_ N_2 C_32 X 1.0 -3 180.00 -Cl N_2 C_32 X 1.0 -3 180.00 -Br N_2 C_32 X 1.0 -3 180.00 -I_ N_2 C_32 X 1.0 -3 180.00 -H_ N_2 C_32 X 1.0 -3 180.00 -H___A N_2 C_32 X 1.0 -3 180.00 -H___b N_2 C_32 X 1.0 -3 180.00 -C_11 N_2 C_32 X 1.0 -3 180.00 -C_1 N_2 C_32 X 1.0 -3 180.00 -N_1 N_2 C_32 X 1.0 -3 180.00 -O_1 N_2 C_32 X 1.0 -3 180.00 -B_3 N_2 C_31 X 1.0 -3 180.00 -B_2 N_2 C_31 X 1/2 -6 0.00 -C_34 N_2 C_31 X 1.0 -3 180.00 -C_33 N_2 C_31 X 1.0 -3 180.00 -C_32 N_2 C_31 X 1.0 -3 180.00 -C_31 N_2 C_31 X 1.0 -3 180.00 -C_3 N_2 C_31 X 1.0 -3 180.00 -C_22 N_2 C_31 X 1/2 -6 0.00 -C_21 N_2 C_31 X 1/2 -6 0.00 -C_2 N_2 C_31 X 1/2 -6 0.00 -C_R2 N_2 C_31 X 1/2 -6 0.00 -C_R1 N_2 C_31 X 1/2 -6 0.00 -C_R N_2 C_31 X 1/2 -6 0.00 -N_3 N_2 C_31 X 1.0 -3 180.00 -N_R N_2 C_31 X 1/2 -6 0.00 -N_2 N_2 C_31 X 1/2 -6 0.00 -O_3 N_2 C_31 X 1.0 -3 180.00 -O_R N_2 C_31 X 1/2 -6 0.00 -O_2 N_2 C_31 X 1/2 -6 0.00 -Al3 N_2 C_31 X 1.0 -3 180.00 -Si3 N_2 C_31 X 1.0 -3 180.00 -P_3 N_2 C_31 X 1.0 -3 180.00 -S_3 N_2 C_31 X 1.0 -3 180.00 -Ga3 N_2 C_31 X 1.0 -3 180.00 -Ge3 N_2 C_31 X 1.0 -3 180.00 -As3 N_2 C_31 X 1.0 -3 180.00 -Se3 N_2 C_31 X 1.0 -3 180.00 -In3 N_2 C_31 X 1.0 -3 180.00 -Sn3 N_2 C_31 X 1.0 -3 180.00 -Sb3 N_2 C_31 X 1.0 -3 180.00 -Te3 N_2 C_31 X 1.0 -3 180.00 -F_ N_2 C_31 X 1.0 -3 180.00 -Cl N_2 C_31 X 1.0 -3 180.00 -Br N_2 C_31 X 1.0 -3 180.00 -I_ N_2 C_31 X 1.0 -3 180.00 -H_ N_2 C_31 X 1.0 -3 180.00 -H___A N_2 C_31 X 1.0 -3 180.00 -H___b N_2 C_31 X 1.0 -3 180.00 -C_11 N_2 C_31 X 1.0 -3 180.00 -C_1 N_2 C_31 X 1.0 -3 180.00 -N_1 N_2 C_31 X 1.0 -3 180.00 -O_1 N_2 C_31 X 1.0 -3 180.00 -B_3 N_2 C_3 X 1.0 -3 180.00 -B_2 N_2 C_3 X 1/2 -6 0.00 -C_34 N_2 C_3 X 1.0 -3 180.00 -C_33 N_2 C_3 X 1.0 -3 180.00 -C_32 N_2 C_3 X 1.0 -3 180.00 -C_31 N_2 C_3 X 1.0 -3 180.00 -C_3 N_2 C_3 X 1.0 -3 180.00 -C_22 N_2 C_3 X 1/2 -6 0.00 -C_21 N_2 C_3 X 1/2 -6 0.00 -C_2 N_2 C_3 X 1/2 -6 0.00 -C_R2 N_2 C_3 X 1/2 -6 0.00 -C_R1 N_2 C_3 X 1/2 -6 0.00 -C_R N_2 C_3 X 1/2 -6 0.00 -N_3 N_2 C_3 X 1.0 -3 180.00 -N_R N_2 C_3 X 1/2 -6 0.00 -N_2 N_2 C_3 X 1/2 -6 0.00 -O_3 N_2 C_3 X 1.0 -3 180.00 -O_R N_2 C_3 X 1/2 -6 0.00 -O_2 N_2 C_3 X 1/2 -6 0.00 -Al3 N_2 C_3 X 1.0 -3 180.00 -Si3 N_2 C_3 X 1.0 -3 180.00 -P_3 N_2 C_3 X 1.0 -3 180.00 -S_3 N_2 C_3 X 1.0 -3 180.00 -Ga3 N_2 C_3 X 1.0 -3 180.00 -Ge3 N_2 C_3 X 1.0 -3 180.00 -As3 N_2 C_3 X 1.0 -3 180.00 -Se3 N_2 C_3 X 1.0 -3 180.00 -In3 N_2 C_3 X 1.0 -3 180.00 -Sn3 N_2 C_3 X 1.0 -3 180.00 -Sb3 N_2 C_3 X 1.0 -3 180.00 -Te3 N_2 C_3 X 1.0 -3 180.00 -F_ N_2 C_3 X 1.0 -3 180.00 -Cl N_2 C_3 X 1.0 -3 180.00 -Br N_2 C_3 X 1.0 -3 180.00 -I_ N_2 C_3 X 1.0 -3 180.00 -H_ N_2 C_3 X 1.0 -3 180.00 -H___A N_2 C_3 X 1.0 -3 180.00 -H___b N_2 C_3 X 1.0 -3 180.00 -C_11 N_2 C_3 X 1.0 -3 180.00 -C_1 N_2 C_3 X 1.0 -3 180.00 -N_1 N_2 C_3 X 1.0 -3 180.00 -O_1 N_2 C_3 X 1.0 -3 180.00 -X N_2 C_21 X 2.5 -2 0.00 -X N_2 C_2 X 2.5 -2 0.00 -X N_2 C_R1 X 2.5 -2 0.00 -X N_2 C_R X 2.5 -2 0.00 -B_3 N_2 N_3 X 1.0 -3 180.00 -B_2 N_2 N_3 X 1/2 -6 0.00 -C_34 N_2 N_3 X 1.0 -3 180.00 -C_33 N_2 N_3 X 1.0 -3 180.00 -C_32 N_2 N_3 X 1.0 -3 180.00 -C_31 N_2 N_3 X 1.0 -3 180.00 -C_3 N_2 N_3 X 1.0 -3 180.00 -C_22 N_2 N_3 X 1/2 -6 0.00 -C_21 N_2 N_3 X 1/2 -6 0.00 -C_2 N_2 N_3 X 1/2 -6 0.00 -C_R2 N_2 N_3 X 1/2 -6 0.00 -C_R1 N_2 N_3 X 1/2 -6 0.00 -C_R N_2 N_3 X 1/2 -6 0.00 -N_3 N_2 N_3 X 1.0 -3 180.00 -N_R N_2 N_3 X 1/2 -6 0.00 -N_2 N_2 N_3 X 1/2 -6 0.00 -O_3 N_2 N_3 X 1.0 -3 180.00 -O_R N_2 N_3 X 1/2 -6 0.00 -O_2 N_2 N_3 X 1/2 -6 0.00 -Al3 N_2 N_3 X 1.0 -3 180.00 -Si3 N_2 N_3 X 1.0 -3 180.00 -P_3 N_2 N_3 X 1.0 -3 180.00 -S_3 N_2 N_3 X 1.0 -3 180.00 -Ga3 N_2 N_3 X 1.0 -3 180.00 -Ge3 N_2 N_3 X 1.0 -3 180.00 -As3 N_2 N_3 X 1.0 -3 180.00 -Se3 N_2 N_3 X 1.0 -3 180.00 -In3 N_2 N_3 X 1.0 -3 180.00 -Sn3 N_2 N_3 X 1.0 -3 180.00 -Sb3 N_2 N_3 X 1.0 -3 180.00 -Te3 N_2 N_3 X 1.0 -3 180.00 -F_ N_2 N_3 X 1.0 -3 180.00 -Cl N_2 N_3 X 1.0 -3 180.00 -Br N_2 N_3 X 1.0 -3 180.00 -I_ N_2 N_3 X 1.0 -3 180.00 -H_ N_2 N_3 X 1.0 -3 180.00 -H___A N_2 N_3 X 1.0 -3 180.00 -H___b N_2 N_3 X 1.0 -3 180.00 -C_11 N_2 N_3 X 1.0 -3 180.00 -C_1 N_2 N_3 X 1.0 -3 180.00 -N_1 N_2 N_3 X 1.0 -3 180.00 -O_1 N_2 N_3 X 1.0 -3 180.00 -X N_2 N_R X 2.5 -2 0.00 -X N_2 N_2 X 2.5 -2 0.00 -X O_3 B_3 X 1.0 -3 180.00 -X O_3 B_2 X 1.0 -2 0.00 -X O_3 C_31 X 1.0 -3 180.00 -X O_3 C_3 X 1.0 -3 180.00 -X O_3 C_21 X 1.0 -2 0.00 -X O_3 C_2 X 1.0 -2 0.00 -X O_3 C_R1 X 1.0 -2 0.00 -X O_3 C_R X 1.0 -2 0.00 -X O_3 N_3 X 1.0 -3 180.00 -X O_3 N_R X 1.0 -2 0.00 -X O_3 N_2 X 1.0 -2 0.00 -X O_3 O_3 X 1.0 -2 0.00 -B_3 O_R B_3 X 1.0 -3 180.00 -B_2 O_R B_3 X 1/2 -6 0.00 -C_34 O_R B_3 X 1.0 -3 180.00 -C_33 O_R B_3 X 1.0 -3 180.00 -C_32 O_R B_3 X 1.0 -3 180.00 -C_31 O_R B_3 X 1.0 -3 180.00 -C_3 O_R B_3 X 1.0 -3 180.00 -C_22 O_R B_3 X 1/2 -6 0.00 -C_21 O_R B_3 X 1/2 -6 0.00 -C_2 O_R B_3 X 1/2 -6 0.00 -C_R2 O_R B_3 X 1/2 -6 0.00 -C_R1 O_R B_3 X 1/2 -6 0.00 -C_R O_R B_3 X 1/2 -6 0.00 -N_3 O_R B_3 X 1.0 -3 180.00 -N_R O_R B_3 X 1/2 -6 0.00 -N_2 O_R B_3 X 1/2 -6 0.00 -O_3 O_R B_3 X 1.0 -3 180.00 -O_R O_R B_3 X 1/2 -6 0.00 -O_2 O_R B_3 X 1/2 -6 0.00 -Al3 O_R B_3 X 1.0 -3 180.00 -Si3 O_R B_3 X 1.0 -3 180.00 -P_3 O_R B_3 X 1.0 -3 180.00 -S_3 O_R B_3 X 1.0 -3 180.00 -Ga3 O_R B_3 X 1.0 -3 180.00 -Ge3 O_R B_3 X 1.0 -3 180.00 -As3 O_R B_3 X 1.0 -3 180.00 -Se3 O_R B_3 X 1.0 -3 180.00 -In3 O_R B_3 X 1.0 -3 180.00 -Sn3 O_R B_3 X 1.0 -3 180.00 -Sb3 O_R B_3 X 1.0 -3 180.00 -Te3 O_R B_3 X 1.0 -3 180.00 -F_ O_R B_3 X 1.0 -3 180.00 -Cl O_R B_3 X 1.0 -3 180.00 -Br O_R B_3 X 1.0 -3 180.00 -I_ O_R B_3 X 1.0 -3 180.00 -H_ O_R B_3 X 1.0 -3 180.00 -H___A O_R B_3 X 1.0 -3 180.00 -H___b O_R B_3 X 1.0 -3 180.00 -C_11 O_R B_3 X 1.0 -3 180.00 -C_1 O_R B_3 X 1.0 -3 180.00 -N_1 O_R B_3 X 1.0 -3 180.00 -O_1 O_R B_3 X 1.0 -3 180.00 -X O_R B_2 X 2.5 -2 0.00 -B_3 O_R C_32 X 1.0 -3 180.00 -B_2 O_R C_32 X 1/2 -6 0.00 -C_34 O_R C_32 X 1.0 -3 180.00 -C_33 O_R C_32 X 1.0 -3 180.00 -C_32 O_R C_32 X 1.0 -3 180.00 -C_31 O_R C_32 X 1.0 -3 180.00 -C_3 O_R C_32 X 1.0 -3 180.00 -C_22 O_R C_32 X 1/2 -6 0.00 -C_21 O_R C_32 X 1/2 -6 0.00 -C_2 O_R C_32 X 1/2 -6 0.00 -C_R2 O_R C_32 X 1/2 -6 0.00 -C_R1 O_R C_32 X 1/2 -6 0.00 -C_R O_R C_32 X 1/2 -6 0.00 -N_3 O_R C_32 X 1.0 -3 180.00 -N_R O_R C_32 X 1/2 -6 0.00 -N_2 O_R C_32 X 1/2 -6 0.00 -O_3 O_R C_32 X 1.0 -3 180.00 -O_R O_R C_32 X 1/2 -6 0.00 -O_2 O_R C_32 X 1/2 -6 0.00 -Al3 O_R C_32 X 1.0 -3 180.00 -Si3 O_R C_32 X 1.0 -3 180.00 -P_3 O_R C_32 X 1.0 -3 180.00 -S_3 O_R C_32 X 1.0 -3 180.00 -Ga3 O_R C_32 X 1.0 -3 180.00 -Ge3 O_R C_32 X 1.0 -3 180.00 -As3 O_R C_32 X 1.0 -3 180.00 -Se3 O_R C_32 X 1.0 -3 180.00 -In3 O_R C_32 X 1.0 -3 180.00 -Sn3 O_R C_32 X 1.0 -3 180.00 -Sb3 O_R C_32 X 1.0 -3 180.00 -Te3 O_R C_32 X 1.0 -3 180.00 -F_ O_R C_32 X 1.0 -3 180.00 -Cl O_R C_32 X 1.0 -3 180.00 -Br O_R C_32 X 1.0 -3 180.00 -I_ O_R C_32 X 1.0 -3 180.00 -H_ O_R C_32 X 1.0 -3 180.00 -H___A O_R C_32 X 1.0 -3 180.00 -H___b O_R C_32 X 1.0 -3 180.00 -C_11 O_R C_32 X 1.0 -3 180.00 -C_1 O_R C_32 X 1.0 -3 180.00 -N_1 O_R C_32 X 1.0 -3 180.00 -O_1 O_R C_32 X 1.0 -3 180.00 -B_3 O_R C_31 X 1.0 -3 180.00 -B_2 O_R C_31 X 1/2 -6 0.00 -C_34 O_R C_31 X 1.0 -3 180.00 -C_33 O_R C_31 X 1.0 -3 180.00 -C_32 O_R C_31 X 1.0 -3 180.00 -C_31 O_R C_31 X 1.0 -3 180.00 -C_3 O_R C_31 X 1.0 -3 180.00 -C_22 O_R C_31 X 1/2 -6 0.00 -C_21 O_R C_31 X 1/2 -6 0.00 -C_2 O_R C_31 X 1/2 -6 0.00 -C_R2 O_R C_31 X 1/2 -6 0.00 -C_R1 O_R C_31 X 1/2 -6 0.00 -C_R O_R C_31 X 1/2 -6 0.00 -N_3 O_R C_31 X 1.0 -3 180.00 -N_R O_R C_31 X 1/2 -6 0.00 -N_2 O_R C_31 X 1/2 -6 0.00 -O_3 O_R C_31 X 1.0 -3 180.00 -O_R O_R C_31 X 1/2 -6 0.00 -O_2 O_R C_31 X 1/2 -6 0.00 -Al3 O_R C_31 X 1.0 -3 180.00 -Si3 O_R C_31 X 1.0 -3 180.00 -P_3 O_R C_31 X 1.0 -3 180.00 -S_3 O_R C_31 X 1.0 -3 180.00 -Ga3 O_R C_31 X 1.0 -3 180.00 -Ge3 O_R C_31 X 1.0 -3 180.00 -As3 O_R C_31 X 1.0 -3 180.00 -Se3 O_R C_31 X 1.0 -3 180.00 -In3 O_R C_31 X 1.0 -3 180.00 -Sn3 O_R C_31 X 1.0 -3 180.00 -Sb3 O_R C_31 X 1.0 -3 180.00 -Te3 O_R C_31 X 1.0 -3 180.00 -F_ O_R C_31 X 1.0 -3 180.00 -Cl O_R C_31 X 1.0 -3 180.00 -Br O_R C_31 X 1.0 -3 180.00 -I_ O_R C_31 X 1.0 -3 180.00 -H_ O_R C_31 X 1.0 -3 180.00 -H___A O_R C_31 X 1.0 -3 180.00 -H___b O_R C_31 X 1.0 -3 180.00 -C_11 O_R C_31 X 1.0 -3 180.00 -C_1 O_R C_31 X 1.0 -3 180.00 -N_1 O_R C_31 X 1.0 -3 180.00 -O_1 O_R C_31 X 1.0 -3 180.00 -B_3 O_R C_3 X 1.0 -3 180.00 -B_2 O_R C_3 X 1/2 -6 0.00 -C_34 O_R C_3 X 1.0 -3 180.00 -C_33 O_R C_3 X 1.0 -3 180.00 -C_32 O_R C_3 X 1.0 -3 180.00 -C_31 O_R C_3 X 1.0 -3 180.00 -C_3 O_R C_3 X 1.0 -3 180.00 -C_22 O_R C_3 X 1/2 -6 0.00 -C_21 O_R C_3 X 1/2 -6 0.00 -C_2 O_R C_3 X 1/2 -6 0.00 -C_R2 O_R C_3 X 1/2 -6 0.00 -C_R1 O_R C_3 X 1/2 -6 0.00 -C_R O_R C_3 X 1/2 -6 0.00 -N_3 O_R C_3 X 1.0 -3 180.00 -N_R O_R C_3 X 1/2 -6 0.00 -N_2 O_R C_3 X 1/2 -6 0.00 -O_3 O_R C_3 X 1.0 -3 180.00 -O_R O_R C_3 X 1/2 -6 0.00 -O_2 O_R C_3 X 1/2 -6 0.00 -Al3 O_R C_3 X 1.0 -3 180.00 -Si3 O_R C_3 X 1.0 -3 180.00 -P_3 O_R C_3 X 1.0 -3 180.00 -S_3 O_R C_3 X 1.0 -3 180.00 -Ga3 O_R C_3 X 1.0 -3 180.00 -Ge3 O_R C_3 X 1.0 -3 180.00 -As3 O_R C_3 X 1.0 -3 180.00 -Se3 O_R C_3 X 1.0 -3 180.00 -In3 O_R C_3 X 1.0 -3 180.00 -Sn3 O_R C_3 X 1.0 -3 180.00 -Sb3 O_R C_3 X 1.0 -3 180.00 -Te3 O_R C_3 X 1.0 -3 180.00 -F_ O_R C_3 X 1.0 -3 180.00 -Cl O_R C_3 X 1.0 -3 180.00 -Br O_R C_3 X 1.0 -3 180.00 -I_ O_R C_3 X 1.0 -3 180.00 -H_ O_R C_3 X 1.0 -3 180.00 -H___A O_R C_3 X 1.0 -3 180.00 -H___b O_R C_3 X 1.0 -3 180.00 -C_11 O_R C_3 X 1.0 -3 180.00 -C_1 O_R C_3 X 1.0 -3 180.00 -N_1 O_R C_3 X 1.0 -3 180.00 -O_1 O_R C_3 X 1.0 -3 180.00 -X O_R C_21 X 2.5 -2 0.00 -X O_R C_2 X 2.5 -2 0.00 -X O_R C_R1 X 2.5 -2 0.00 -X O_R C_R X 2.5 -2 0.00 -B_3 O_R N_3 X 1.0 -3 180.00 -B_2 O_R N_3 X 1/2 -6 0.00 -C_34 O_R N_3 X 1.0 -3 180.00 -C_33 O_R N_3 X 1.0 -3 180.00 -C_32 O_R N_3 X 1.0 -3 180.00 -C_31 O_R N_3 X 1.0 -3 180.00 -C_3 O_R N_3 X 1.0 -3 180.00 -C_22 O_R N_3 X 1/2 -6 0.00 -C_21 O_R N_3 X 1/2 -6 0.00 -C_2 O_R N_3 X 1/2 -6 0.00 -C_R2 O_R N_3 X 1/2 -6 0.00 -C_R1 O_R N_3 X 1/2 -6 0.00 -C_R O_R N_3 X 1/2 -6 0.00 -N_3 O_R N_3 X 1.0 -3 180.00 -N_R O_R N_3 X 1/2 -6 0.00 -N_2 O_R N_3 X 1/2 -6 0.00 -O_3 O_R N_3 X 1.0 -3 180.00 -O_R O_R N_3 X 1/2 -6 0.00 -O_2 O_R N_3 X 1/2 -6 0.00 -Al3 O_R N_3 X 1.0 -3 180.00 -Si3 O_R N_3 X 1.0 -3 180.00 -P_3 O_R N_3 X 1.0 -3 180.00 -S_3 O_R N_3 X 1.0 -3 180.00 -Ga3 O_R N_3 X 1.0 -3 180.00 -Ge3 O_R N_3 X 1.0 -3 180.00 -As3 O_R N_3 X 1.0 -3 180.00 -Se3 O_R N_3 X 1.0 -3 180.00 -In3 O_R N_3 X 1.0 -3 180.00 -Sn3 O_R N_3 X 1.0 -3 180.00 -Sb3 O_R N_3 X 1.0 -3 180.00 -Te3 O_R N_3 X 1.0 -3 180.00 -F_ O_R N_3 X 1.0 -3 180.00 -Cl O_R N_3 X 1.0 -3 180.00 -Br O_R N_3 X 1.0 -3 180.00 -I_ O_R N_3 X 1.0 -3 180.00 -H_ O_R N_3 X 1.0 -3 180.00 -H___A O_R N_3 X 1.0 -3 180.00 -H___b O_R N_3 X 1.0 -3 180.00 -C_11 O_R N_3 X 1.0 -3 180.00 -C_1 O_R N_3 X 1.0 -3 180.00 -N_1 O_R N_3 X 1.0 -3 180.00 -O_1 O_R N_3 X 1.0 -3 180.00 -X O_R N_R X 2.5 -2 0.00 -X O_R N_2 X 2.5 -2 0.00 -X O_R O_3 X 1.0 -2 0.00 -X O_R O_R X 2.5 -2 0.00 -B_3 O_2 B_3 X 1.0 -3 180.00 -B_2 O_2 B_3 X 1/2 -6 0.00 -C_34 O_2 B_3 X 1.0 -3 180.00 -C_33 O_2 B_3 X 1.0 -3 180.00 -C_32 O_2 B_3 X 1.0 -3 180.00 -C_31 O_2 B_3 X 1.0 -3 180.00 -C_3 O_2 B_3 X 1.0 -3 180.00 -C_22 O_2 B_3 X 1/2 -6 0.00 -C_21 O_2 B_3 X 1/2 -6 0.00 -C_2 O_2 B_3 X 1/2 -6 0.00 -C_R2 O_2 B_3 X 1/2 -6 0.00 -C_R1 O_2 B_3 X 1/2 -6 0.00 -C_R O_2 B_3 X 1/2 -6 0.00 -N_3 O_2 B_3 X 1.0 -3 180.00 -N_R O_2 B_3 X 1/2 -6 0.00 -N_2 O_2 B_3 X 1/2 -6 0.00 -O_3 O_2 B_3 X 1.0 -3 180.00 -O_R O_2 B_3 X 1/2 -6 0.00 -O_2 O_2 B_3 X 1/2 -6 0.00 -Al3 O_2 B_3 X 1.0 -3 180.00 -Si3 O_2 B_3 X 1.0 -3 180.00 -P_3 O_2 B_3 X 1.0 -3 180.00 -S_3 O_2 B_3 X 1.0 -3 180.00 -Ga3 O_2 B_3 X 1.0 -3 180.00 -Ge3 O_2 B_3 X 1.0 -3 180.00 -As3 O_2 B_3 X 1.0 -3 180.00 -Se3 O_2 B_3 X 1.0 -3 180.00 -In3 O_2 B_3 X 1.0 -3 180.00 -Sn3 O_2 B_3 X 1.0 -3 180.00 -Sb3 O_2 B_3 X 1.0 -3 180.00 -Te3 O_2 B_3 X 1.0 -3 180.00 -F_ O_2 B_3 X 1.0 -3 180.00 -Cl O_2 B_3 X 1.0 -3 180.00 -Br O_2 B_3 X 1.0 -3 180.00 -I_ O_2 B_3 X 1.0 -3 180.00 -H_ O_2 B_3 X 1.0 -3 180.00 -H___A O_2 B_3 X 1.0 -3 180.00 -H___b O_2 B_3 X 1.0 -3 180.00 -C_11 O_2 B_3 X 1.0 -3 180.00 -C_1 O_2 B_3 X 1.0 -3 180.00 -N_1 O_2 B_3 X 1.0 -3 180.00 -O_1 O_2 B_3 X 1.0 -3 180.00 -X O_2 B_2 X 2.5 -2 0.00 -B_3 O_2 C_32 X 1.0 -3 180.00 -B_2 O_2 C_32 X 1/2 -6 0.00 -C_34 O_2 C_32 X 1.0 -3 180.00 -C_33 O_2 C_32 X 1.0 -3 180.00 -C_32 O_2 C_32 X 1.0 -3 180.00 -C_31 O_2 C_32 X 1.0 -3 180.00 -C_3 O_2 C_32 X 1.0 -3 180.00 -C_22 O_2 C_32 X 1/2 -6 0.00 -C_21 O_2 C_32 X 1/2 -6 0.00 -C_2 O_2 C_32 X 1/2 -6 0.00 -C_R2 O_2 C_32 X 1/2 -6 0.00 -C_R1 O_2 C_32 X 1/2 -6 0.00 -C_R O_2 C_32 X 1/2 -6 0.00 -N_3 O_2 C_32 X 1.0 -3 180.00 -N_R O_2 C_32 X 1/2 -6 0.00 -N_2 O_2 C_32 X 1/2 -6 0.00 -O_3 O_2 C_32 X 1.0 -3 180.00 -O_R O_2 C_32 X 1/2 -6 0.00 -O_2 O_2 C_32 X 1/2 -6 0.00 -Al3 O_2 C_32 X 1.0 -3 180.00 -Si3 O_2 C_32 X 1.0 -3 180.00 -P_3 O_2 C_32 X 1.0 -3 180.00 -S_3 O_2 C_32 X 1.0 -3 180.00 -Ga3 O_2 C_32 X 1.0 -3 180.00 -Ge3 O_2 C_32 X 1.0 -3 180.00 -As3 O_2 C_32 X 1.0 -3 180.00 -Se3 O_2 C_32 X 1.0 -3 180.00 -In3 O_2 C_32 X 1.0 -3 180.00 -Sn3 O_2 C_32 X 1.0 -3 180.00 -Sb3 O_2 C_32 X 1.0 -3 180.00 -Te3 O_2 C_32 X 1.0 -3 180.00 -F_ O_2 C_32 X 1.0 -3 180.00 -Cl O_2 C_32 X 1.0 -3 180.00 -Br O_2 C_32 X 1.0 -3 180.00 -I_ O_2 C_32 X 1.0 -3 180.00 -H_ O_2 C_32 X 1.0 -3 180.00 -H___A O_2 C_32 X 1.0 -3 180.00 -H___b O_2 C_32 X 1.0 -3 180.00 -C_11 O_2 C_32 X 1.0 -3 180.00 -C_1 O_2 C_32 X 1.0 -3 180.00 -N_1 O_2 C_32 X 1.0 -3 180.00 -O_1 O_2 C_32 X 1.0 -3 180.00 -B_3 O_2 C_31 X 1.0 -3 180.00 -B_2 O_2 C_31 X 1/2 -6 0.00 -C_34 O_2 C_31 X 1.0 -3 180.00 -C_33 O_2 C_31 X 1.0 -3 180.00 -C_32 O_2 C_31 X 1.0 -3 180.00 -C_31 O_2 C_31 X 1.0 -3 180.00 -C_3 O_2 C_31 X 1.0 -3 180.00 -C_22 O_2 C_31 X 1/2 -6 0.00 -C_21 O_2 C_31 X 1/2 -6 0.00 -C_2 O_2 C_31 X 1/2 -6 0.00 -C_R2 O_2 C_31 X 1/2 -6 0.00 -C_R1 O_2 C_31 X 1/2 -6 0.00 -C_R O_2 C_31 X 1/2 -6 0.00 -N_3 O_2 C_31 X 1.0 -3 180.00 -N_R O_2 C_31 X 1/2 -6 0.00 -N_2 O_2 C_31 X 1/2 -6 0.00 -O_3 O_2 C_31 X 1.0 -3 180.00 -O_R O_2 C_31 X 1/2 -6 0.00 -O_2 O_2 C_31 X 1/2 -6 0.00 -Al3 O_2 C_31 X 1.0 -3 180.00 -Si3 O_2 C_31 X 1.0 -3 180.00 -P_3 O_2 C_31 X 1.0 -3 180.00 -S_3 O_2 C_31 X 1.0 -3 180.00 -Ga3 O_2 C_31 X 1.0 -3 180.00 -Ge3 O_2 C_31 X 1.0 -3 180.00 -As3 O_2 C_31 X 1.0 -3 180.00 -Se3 O_2 C_31 X 1.0 -3 180.00 -In3 O_2 C_31 X 1.0 -3 180.00 -Sn3 O_2 C_31 X 1.0 -3 180.00 -Sb3 O_2 C_31 X 1.0 -3 180.00 -Te3 O_2 C_31 X 1.0 -3 180.00 -F_ O_2 C_31 X 1.0 -3 180.00 -Cl O_2 C_31 X 1.0 -3 180.00 -Br O_2 C_31 X 1.0 -3 180.00 -I_ O_2 C_31 X 1.0 -3 180.00 -H_ O_2 C_31 X 1.0 -3 180.00 -H___A O_2 C_31 X 1.0 -3 180.00 -H___b O_2 C_31 X 1.0 -3 180.00 -C_11 O_2 C_31 X 1.0 -3 180.00 -C_1 O_2 C_31 X 1.0 -3 180.00 -N_1 O_2 C_31 X 1.0 -3 180.00 -O_1 O_2 C_31 X 1.0 -3 180.00 -B_3 O_2 C_3 X 1.0 -3 180.00 -B_2 O_2 C_3 X 1/2 -6 0.00 -C_34 O_2 C_3 X 1.0 -3 180.00 -C_33 O_2 C_3 X 1.0 -3 180.00 -C_32 O_2 C_3 X 1.0 -3 180.00 -C_31 O_2 C_3 X 1.0 -3 180.00 -C_3 O_2 C_3 X 1.0 -3 180.00 -C_22 O_2 C_3 X 1/2 -6 0.00 -C_21 O_2 C_3 X 1/2 -6 0.00 -C_2 O_2 C_3 X 1/2 -6 0.00 -C_R2 O_2 C_3 X 1/2 -6 0.00 -C_R1 O_2 C_3 X 1/2 -6 0.00 -C_R O_2 C_3 X 1/2 -6 0.00 -N_3 O_2 C_3 X 1.0 -3 180.00 -N_R O_2 C_3 X 1/2 -6 0.00 -N_2 O_2 C_3 X 1/2 -6 0.00 -O_3 O_2 C_3 X 1.0 -3 180.00 -O_R O_2 C_3 X 1/2 -6 0.00 -O_2 O_2 C_3 X 1/2 -6 0.00 -Al3 O_2 C_3 X 1.0 -3 180.00 -Si3 O_2 C_3 X 1.0 -3 180.00 -P_3 O_2 C_3 X 1.0 -3 180.00 -S_3 O_2 C_3 X 1.0 -3 180.00 -Ga3 O_2 C_3 X 1.0 -3 180.00 -Ge3 O_2 C_3 X 1.0 -3 180.00 -As3 O_2 C_3 X 1.0 -3 180.00 -Se3 O_2 C_3 X 1.0 -3 180.00 -In3 O_2 C_3 X 1.0 -3 180.00 -Sn3 O_2 C_3 X 1.0 -3 180.00 -Sb3 O_2 C_3 X 1.0 -3 180.00 -Te3 O_2 C_3 X 1.0 -3 180.00 -F_ O_2 C_3 X 1.0 -3 180.00 -Cl O_2 C_3 X 1.0 -3 180.00 -Br O_2 C_3 X 1.0 -3 180.00 -I_ O_2 C_3 X 1.0 -3 180.00 -H_ O_2 C_3 X 1.0 -3 180.00 -H___A O_2 C_3 X 1.0 -3 180.00 -H___b O_2 C_3 X 1.0 -3 180.00 -C_11 O_2 C_3 X 1.0 -3 180.00 -C_1 O_2 C_3 X 1.0 -3 180.00 -N_1 O_2 C_3 X 1.0 -3 180.00 -O_1 O_2 C_3 X 1.0 -3 180.00 -X O_2 C_21 X 2.5 -2 0.00 -X O_2 C_2 X 2.5 -2 0.00 -X O_2 C_R1 X 2.5 -2 0.00 -X O_2 C_R X 2.5 -2 0.00 -B_3 O_2 N_3 X 1.0 -3 180.00 -B_2 O_2 N_3 X 1/2 -6 0.00 -C_34 O_2 N_3 X 1.0 -3 180.00 -C_33 O_2 N_3 X 1.0 -3 180.00 -C_32 O_2 N_3 X 1.0 -3 180.00 -C_31 O_2 N_3 X 1.0 -3 180.00 -C_3 O_2 N_3 X 1.0 -3 180.00 -C_22 O_2 N_3 X 1/2 -6 0.00 -C_21 O_2 N_3 X 1/2 -6 0.00 -C_2 O_2 N_3 X 1/2 -6 0.00 -C_R2 O_2 N_3 X 1/2 -6 0.00 -C_R1 O_2 N_3 X 1/2 -6 0.00 -C_R O_2 N_3 X 1/2 -6 0.00 -N_3 O_2 N_3 X 1.0 -3 180.00 -N_R O_2 N_3 X 1/2 -6 0.00 -N_2 O_2 N_3 X 1/2 -6 0.00 -O_3 O_2 N_3 X 1.0 -3 180.00 -O_R O_2 N_3 X 1/2 -6 0.00 -O_2 O_2 N_3 X 1/2 -6 0.00 -Al3 O_2 N_3 X 1.0 -3 180.00 -Si3 O_2 N_3 X 1.0 -3 180.00 -P_3 O_2 N_3 X 1.0 -3 180.00 -S_3 O_2 N_3 X 1.0 -3 180.00 -Ga3 O_2 N_3 X 1.0 -3 180.00 -Ge3 O_2 N_3 X 1.0 -3 180.00 -As3 O_2 N_3 X 1.0 -3 180.00 -Se3 O_2 N_3 X 1.0 -3 180.00 -In3 O_2 N_3 X 1.0 -3 180.00 -Sn3 O_2 N_3 X 1.0 -3 180.00 -Sb3 O_2 N_3 X 1.0 -3 180.00 -Te3 O_2 N_3 X 1.0 -3 180.00 -F_ O_2 N_3 X 1.0 -3 180.00 -Cl O_2 N_3 X 1.0 -3 180.00 -Br O_2 N_3 X 1.0 -3 180.00 -I_ O_2 N_3 X 1.0 -3 180.00 -H_ O_2 N_3 X 1.0 -3 180.00 -H___A O_2 N_3 X 1.0 -3 180.00 -H___b O_2 N_3 X 1.0 -3 180.00 -C_11 O_2 N_3 X 1.0 -3 180.00 -C_1 O_2 N_3 X 1.0 -3 180.00 -N_1 O_2 N_3 X 1.0 -3 180.00 -O_1 O_2 N_3 X 1.0 -3 180.00 -X O_2 N_R X 2.5 -2 0.00 -X O_2 N_2 X 2.5 -2 0.00 -X O_2 O_3 X 1.0 -2 0.00 -X O_2 O_R X 2.5 -2 0.00 -X O_2 O_2 X 2.5 -2 0.00 -X Al3 B_3 X 1.0 -3 180.00 -B_3 B_2 Al3 X 1.0 -3 180.00 -B_2 B_2 Al3 X 1/2 -6 0.00 -C_34 B_2 Al3 X 1.0 -3 180.00 -C_33 B_2 Al3 X 1.0 -3 180.00 -C_32 B_2 Al3 X 1.0 -3 180.00 -C_31 B_2 Al3 X 1.0 -3 180.00 -C_3 B_2 Al3 X 1.0 -3 180.00 -C_22 B_2 Al3 X 1/2 -6 0.00 -C_21 B_2 Al3 X 1/2 -6 0.00 -C_2 B_2 Al3 X 1/2 -6 0.00 -C_R2 B_2 Al3 X 1/2 -6 0.00 -C_R1 B_2 Al3 X 1/2 -6 0.00 -C_R B_2 Al3 X 1/2 -6 0.00 -N_3 B_2 Al3 X 1.0 -3 180.00 -N_R B_2 Al3 X 1/2 -6 0.00 -N_2 B_2 Al3 X 1/2 -6 0.00 -O_3 B_2 Al3 X 1.0 -3 180.00 -O_R B_2 Al3 X 1/2 -6 0.00 -O_2 B_2 Al3 X 1/2 -6 0.00 -Al3 B_2 Al3 X 1.0 -3 180.00 -Si3 B_2 Al3 X 1.0 -3 180.00 -P_3 B_2 Al3 X 1.0 -3 180.00 -S_3 B_2 Al3 X 1.0 -3 180.00 -Ga3 B_2 Al3 X 1.0 -3 180.00 -Ge3 B_2 Al3 X 1.0 -3 180.00 -As3 B_2 Al3 X 1.0 -3 180.00 -Se3 B_2 Al3 X 1.0 -3 180.00 -In3 B_2 Al3 X 1.0 -3 180.00 -Sn3 B_2 Al3 X 1.0 -3 180.00 -Sb3 B_2 Al3 X 1.0 -3 180.00 -Te3 B_2 Al3 X 1.0 -3 180.00 -F_ B_2 Al3 X 1.0 -3 180.00 -Cl B_2 Al3 X 1.0 -3 180.00 -Br B_2 Al3 X 1.0 -3 180.00 -I_ B_2 Al3 X 1.0 -3 180.00 -H_ B_2 Al3 X 1.0 -3 180.00 -H___A B_2 Al3 X 1.0 -3 180.00 -H___b B_2 Al3 X 1.0 -3 180.00 -C_11 B_2 Al3 X 1.0 -3 180.00 -C_1 B_2 Al3 X 1.0 -3 180.00 -N_1 B_2 Al3 X 1.0 -3 180.00 -O_1 B_2 Al3 X 1.0 -3 180.00 -X Al3 C_31 X 1.0 -3 180.00 -X Al3 C_3 X 1.0 -3 180.00 -B_3 C_21 Al3 X 1.0 -3 180.00 -B_2 C_21 Al3 X 1/2 -6 0.00 -C_34 C_21 Al3 X 1.0 -3 180.00 -C_33 C_21 Al3 X 1.0 -3 180.00 -C_32 C_21 Al3 X 1.0 -3 180.00 -C_31 C_21 Al3 X 1.0 -3 180.00 -C_3 C_21 Al3 X 1.0 -3 180.00 -C_22 C_21 Al3 X 1/2 -6 0.00 -C_21 C_21 Al3 X 1/2 -6 0.00 -C_2 C_21 Al3 X 1/2 -6 0.00 -C_R2 C_21 Al3 X 1/2 -6 0.00 -C_R1 C_21 Al3 X 1/2 -6 0.00 -C_R C_21 Al3 X 1/2 -6 0.00 -N_3 C_21 Al3 X 1.0 -3 180.00 -N_R C_21 Al3 X 1/2 -6 0.00 -N_2 C_21 Al3 X 1/2 -6 0.00 -O_3 C_21 Al3 X 1.0 -3 180.00 -O_R C_21 Al3 X 1/2 -6 0.00 -O_2 C_21 Al3 X 1/2 -6 0.00 -Al3 C_21 Al3 X 1.0 -3 180.00 -Si3 C_21 Al3 X 1.0 -3 180.00 -P_3 C_21 Al3 X 1.0 -3 180.00 -S_3 C_21 Al3 X 1.0 -3 180.00 -Ga3 C_21 Al3 X 1.0 -3 180.00 -Ge3 C_21 Al3 X 1.0 -3 180.00 -As3 C_21 Al3 X 1.0 -3 180.00 -Se3 C_21 Al3 X 1.0 -3 180.00 -In3 C_21 Al3 X 1.0 -3 180.00 -Sn3 C_21 Al3 X 1.0 -3 180.00 -Sb3 C_21 Al3 X 1.0 -3 180.00 -Te3 C_21 Al3 X 1.0 -3 180.00 -F_ C_21 Al3 X 1.0 -3 180.00 -Cl C_21 Al3 X 1.0 -3 180.00 -Br C_21 Al3 X 1.0 -3 180.00 -I_ C_21 Al3 X 1.0 -3 180.00 -H_ C_21 Al3 X 1.0 -3 180.00 -H___A C_21 Al3 X 1.0 -3 180.00 -H___b C_21 Al3 X 1.0 -3 180.00 -C_11 C_21 Al3 X 1.0 -3 180.00 -C_1 C_21 Al3 X 1.0 -3 180.00 -N_1 C_21 Al3 X 1.0 -3 180.00 -O_1 C_21 Al3 X 1.0 -3 180.00 -B_3 C_2 Al3 X 1.0 -3 180.00 -B_2 C_2 Al3 X 1/2 -6 0.00 -C_34 C_2 Al3 X 1.0 -3 180.00 -C_33 C_2 Al3 X 1.0 -3 180.00 -C_32 C_2 Al3 X 1.0 -3 180.00 -C_31 C_2 Al3 X 1.0 -3 180.00 -C_3 C_2 Al3 X 1.0 -3 180.00 -C_22 C_2 Al3 X 1/2 -6 0.00 -C_21 C_2 Al3 X 1/2 -6 0.00 -C_2 C_2 Al3 X 1/2 -6 0.00 -C_R2 C_2 Al3 X 1/2 -6 0.00 -C_R1 C_2 Al3 X 1/2 -6 0.00 -C_R C_2 Al3 X 1/2 -6 0.00 -N_3 C_2 Al3 X 1.0 -3 180.00 -N_R C_2 Al3 X 1/2 -6 0.00 -N_2 C_2 Al3 X 1/2 -6 0.00 -O_3 C_2 Al3 X 1.0 -3 180.00 -O_R C_2 Al3 X 1/2 -6 0.00 -O_2 C_2 Al3 X 1/2 -6 0.00 -Al3 C_2 Al3 X 1.0 -3 180.00 -Si3 C_2 Al3 X 1.0 -3 180.00 -P_3 C_2 Al3 X 1.0 -3 180.00 -S_3 C_2 Al3 X 1.0 -3 180.00 -Ga3 C_2 Al3 X 1.0 -3 180.00 -Ge3 C_2 Al3 X 1.0 -3 180.00 -As3 C_2 Al3 X 1.0 -3 180.00 -Se3 C_2 Al3 X 1.0 -3 180.00 -In3 C_2 Al3 X 1.0 -3 180.00 -Sn3 C_2 Al3 X 1.0 -3 180.00 -Sb3 C_2 Al3 X 1.0 -3 180.00 -Te3 C_2 Al3 X 1.0 -3 180.00 -F_ C_2 Al3 X 1.0 -3 180.00 -Cl C_2 Al3 X 1.0 -3 180.00 -Br C_2 Al3 X 1.0 -3 180.00 -I_ C_2 Al3 X 1.0 -3 180.00 -H_ C_2 Al3 X 1.0 -3 180.00 -H___A C_2 Al3 X 1.0 -3 180.00 -H___b C_2 Al3 X 1.0 -3 180.00 -C_11 C_2 Al3 X 1.0 -3 180.00 -C_1 C_2 Al3 X 1.0 -3 180.00 -N_1 C_2 Al3 X 1.0 -3 180.00 -O_1 C_2 Al3 X 1.0 -3 180.00 -B_3 C_R1 Al3 X 1.0 -3 180.00 -B_2 C_R1 Al3 X 1/2 -6 0.00 -C_34 C_R1 Al3 X 1.0 -3 180.00 -C_33 C_R1 Al3 X 1.0 -3 180.00 -C_32 C_R1 Al3 X 1.0 -3 180.00 -C_31 C_R1 Al3 X 1.0 -3 180.00 -C_3 C_R1 Al3 X 1.0 -3 180.00 -C_22 C_R1 Al3 X 1/2 -6 0.00 -C_21 C_R1 Al3 X 1/2 -6 0.00 -C_2 C_R1 Al3 X 1/2 -6 0.00 -C_R2 C_R1 Al3 X 1/2 -6 0.00 -C_R1 C_R1 Al3 X 1/2 -6 0.00 -C_R C_R1 Al3 X 1/2 -6 0.00 -N_3 C_R1 Al3 X 1.0 -3 180.00 -N_R C_R1 Al3 X 1/2 -6 0.00 -N_2 C_R1 Al3 X 1/2 -6 0.00 -O_3 C_R1 Al3 X 1.0 -3 180.00 -O_R C_R1 Al3 X 1/2 -6 0.00 -O_2 C_R1 Al3 X 1/2 -6 0.00 -Al3 C_R1 Al3 X 1.0 -3 180.00 -Si3 C_R1 Al3 X 1.0 -3 180.00 -P_3 C_R1 Al3 X 1.0 -3 180.00 -S_3 C_R1 Al3 X 1.0 -3 180.00 -Ga3 C_R1 Al3 X 1.0 -3 180.00 -Ge3 C_R1 Al3 X 1.0 -3 180.00 -As3 C_R1 Al3 X 1.0 -3 180.00 -Se3 C_R1 Al3 X 1.0 -3 180.00 -In3 C_R1 Al3 X 1.0 -3 180.00 -Sn3 C_R1 Al3 X 1.0 -3 180.00 -Sb3 C_R1 Al3 X 1.0 -3 180.00 -Te3 C_R1 Al3 X 1.0 -3 180.00 -F_ C_R1 Al3 X 1.0 -3 180.00 -Cl C_R1 Al3 X 1.0 -3 180.00 -Br C_R1 Al3 X 1.0 -3 180.00 -I_ C_R1 Al3 X 1.0 -3 180.00 -H_ C_R1 Al3 X 1.0 -3 180.00 -H___A C_R1 Al3 X 1.0 -3 180.00 -H___b C_R1 Al3 X 1.0 -3 180.00 -C_11 C_R1 Al3 X 1.0 -3 180.00 -C_1 C_R1 Al3 X 1.0 -3 180.00 -N_1 C_R1 Al3 X 1.0 -3 180.00 -O_1 C_R1 Al3 X 1.0 -3 180.00 -B_3 C_R Al3 X 1.0 -3 180.00 -B_2 C_R Al3 X 1/2 -6 0.00 -C_34 C_R Al3 X 1.0 -3 180.00 -C_33 C_R Al3 X 1.0 -3 180.00 -C_32 C_R Al3 X 1.0 -3 180.00 -C_31 C_R Al3 X 1.0 -3 180.00 -C_3 C_R Al3 X 1.0 -3 180.00 -C_22 C_R Al3 X 1/2 -6 0.00 -C_21 C_R Al3 X 1/2 -6 0.00 -C_2 C_R Al3 X 1/2 -6 0.00 -C_R2 C_R Al3 X 1/2 -6 0.00 -C_R1 C_R Al3 X 1/2 -6 0.00 -C_R C_R Al3 X 1/2 -6 0.00 -N_3 C_R Al3 X 1.0 -3 180.00 -N_R C_R Al3 X 1/2 -6 0.00 -N_2 C_R Al3 X 1/2 -6 0.00 -O_3 C_R Al3 X 1.0 -3 180.00 -O_R C_R Al3 X 1/2 -6 0.00 -O_2 C_R Al3 X 1/2 -6 0.00 -Al3 C_R Al3 X 1.0 -3 180.00 -Si3 C_R Al3 X 1.0 -3 180.00 -P_3 C_R Al3 X 1.0 -3 180.00 -S_3 C_R Al3 X 1.0 -3 180.00 -Ga3 C_R Al3 X 1.0 -3 180.00 -Ge3 C_R Al3 X 1.0 -3 180.00 -As3 C_R Al3 X 1.0 -3 180.00 -Se3 C_R Al3 X 1.0 -3 180.00 -In3 C_R Al3 X 1.0 -3 180.00 -Sn3 C_R Al3 X 1.0 -3 180.00 -Sb3 C_R Al3 X 1.0 -3 180.00 -Te3 C_R Al3 X 1.0 -3 180.00 -F_ C_R Al3 X 1.0 -3 180.00 -Cl C_R Al3 X 1.0 -3 180.00 -Br C_R Al3 X 1.0 -3 180.00 -I_ C_R Al3 X 1.0 -3 180.00 -H_ C_R Al3 X 1.0 -3 180.00 -H___A C_R Al3 X 1.0 -3 180.00 -H___b C_R Al3 X 1.0 -3 180.00 -C_11 C_R Al3 X 1.0 -3 180.00 -C_1 C_R Al3 X 1.0 -3 180.00 -N_1 C_R Al3 X 1.0 -3 180.00 -O_1 C_R Al3 X 1.0 -3 180.00 -X Al3 N_3 X 1.0 -3 180.00 -B_3 N_R Al3 X 1.0 -3 180.00 -B_2 N_R Al3 X 1/2 -6 0.00 -C_34 N_R Al3 X 1.0 -3 180.00 -C_33 N_R Al3 X 1.0 -3 180.00 -C_32 N_R Al3 X 1.0 -3 180.00 -C_31 N_R Al3 X 1.0 -3 180.00 -C_3 N_R Al3 X 1.0 -3 180.00 -C_22 N_R Al3 X 1/2 -6 0.00 -C_21 N_R Al3 X 1/2 -6 0.00 -C_2 N_R Al3 X 1/2 -6 0.00 -C_R2 N_R Al3 X 1/2 -6 0.00 -C_R1 N_R Al3 X 1/2 -6 0.00 -C_R N_R Al3 X 1/2 -6 0.00 -N_3 N_R Al3 X 1.0 -3 180.00 -N_R N_R Al3 X 1/2 -6 0.00 -N_2 N_R Al3 X 1/2 -6 0.00 -O_3 N_R Al3 X 1.0 -3 180.00 -O_R N_R Al3 X 1/2 -6 0.00 -O_2 N_R Al3 X 1/2 -6 0.00 -Al3 N_R Al3 X 1.0 -3 180.00 -Si3 N_R Al3 X 1.0 -3 180.00 -P_3 N_R Al3 X 1.0 -3 180.00 -S_3 N_R Al3 X 1.0 -3 180.00 -Ga3 N_R Al3 X 1.0 -3 180.00 -Ge3 N_R Al3 X 1.0 -3 180.00 -As3 N_R Al3 X 1.0 -3 180.00 -Se3 N_R Al3 X 1.0 -3 180.00 -In3 N_R Al3 X 1.0 -3 180.00 -Sn3 N_R Al3 X 1.0 -3 180.00 -Sb3 N_R Al3 X 1.0 -3 180.00 -Te3 N_R Al3 X 1.0 -3 180.00 -F_ N_R Al3 X 1.0 -3 180.00 -Cl N_R Al3 X 1.0 -3 180.00 -Br N_R Al3 X 1.0 -3 180.00 -I_ N_R Al3 X 1.0 -3 180.00 -H_ N_R Al3 X 1.0 -3 180.00 -H___A N_R Al3 X 1.0 -3 180.00 -H___b N_R Al3 X 1.0 -3 180.00 -C_11 N_R Al3 X 1.0 -3 180.00 -C_1 N_R Al3 X 1.0 -3 180.00 -N_1 N_R Al3 X 1.0 -3 180.00 -O_1 N_R Al3 X 1.0 -3 180.00 -B_3 N_2 Al3 X 1.0 -3 180.00 -B_2 N_2 Al3 X 1/2 -6 0.00 -C_34 N_2 Al3 X 1.0 -3 180.00 -C_33 N_2 Al3 X 1.0 -3 180.00 -C_32 N_2 Al3 X 1.0 -3 180.00 -C_31 N_2 Al3 X 1.0 -3 180.00 -C_3 N_2 Al3 X 1.0 -3 180.00 -C_22 N_2 Al3 X 1/2 -6 0.00 -C_21 N_2 Al3 X 1/2 -6 0.00 -C_2 N_2 Al3 X 1/2 -6 0.00 -C_R2 N_2 Al3 X 1/2 -6 0.00 -C_R1 N_2 Al3 X 1/2 -6 0.00 -C_R N_2 Al3 X 1/2 -6 0.00 -N_3 N_2 Al3 X 1.0 -3 180.00 -N_R N_2 Al3 X 1/2 -6 0.00 -N_2 N_2 Al3 X 1/2 -6 0.00 -O_3 N_2 Al3 X 1.0 -3 180.00 -O_R N_2 Al3 X 1/2 -6 0.00 -O_2 N_2 Al3 X 1/2 -6 0.00 -Al3 N_2 Al3 X 1.0 -3 180.00 -Si3 N_2 Al3 X 1.0 -3 180.00 -P_3 N_2 Al3 X 1.0 -3 180.00 -S_3 N_2 Al3 X 1.0 -3 180.00 -Ga3 N_2 Al3 X 1.0 -3 180.00 -Ge3 N_2 Al3 X 1.0 -3 180.00 -As3 N_2 Al3 X 1.0 -3 180.00 -Se3 N_2 Al3 X 1.0 -3 180.00 -In3 N_2 Al3 X 1.0 -3 180.00 -Sn3 N_2 Al3 X 1.0 -3 180.00 -Sb3 N_2 Al3 X 1.0 -3 180.00 -Te3 N_2 Al3 X 1.0 -3 180.00 -F_ N_2 Al3 X 1.0 -3 180.00 -Cl N_2 Al3 X 1.0 -3 180.00 -Br N_2 Al3 X 1.0 -3 180.00 -I_ N_2 Al3 X 1.0 -3 180.00 -H_ N_2 Al3 X 1.0 -3 180.00 -H___A N_2 Al3 X 1.0 -3 180.00 -H___b N_2 Al3 X 1.0 -3 180.00 -C_11 N_2 Al3 X 1.0 -3 180.00 -C_1 N_2 Al3 X 1.0 -3 180.00 -N_1 N_2 Al3 X 1.0 -3 180.00 -O_1 N_2 Al3 X 1.0 -3 180.00 -X Al3 O_3 X 1.0 -3 180.00 -B_3 O_R Al3 X 1.0 -3 180.00 -B_2 O_R Al3 X 1/2 -6 0.00 -C_34 O_R Al3 X 1.0 -3 180.00 -C_33 O_R Al3 X 1.0 -3 180.00 -C_32 O_R Al3 X 1.0 -3 180.00 -C_31 O_R Al3 X 1.0 -3 180.00 -C_3 O_R Al3 X 1.0 -3 180.00 -C_22 O_R Al3 X 1/2 -6 0.00 -C_21 O_R Al3 X 1/2 -6 0.00 -C_2 O_R Al3 X 1/2 -6 0.00 -C_R2 O_R Al3 X 1/2 -6 0.00 -C_R1 O_R Al3 X 1/2 -6 0.00 -C_R O_R Al3 X 1/2 -6 0.00 -N_3 O_R Al3 X 1.0 -3 180.00 -N_R O_R Al3 X 1/2 -6 0.00 -N_2 O_R Al3 X 1/2 -6 0.00 -O_3 O_R Al3 X 1.0 -3 180.00 -O_R O_R Al3 X 1/2 -6 0.00 -O_2 O_R Al3 X 1/2 -6 0.00 -Al3 O_R Al3 X 1.0 -3 180.00 -Si3 O_R Al3 X 1.0 -3 180.00 -P_3 O_R Al3 X 1.0 -3 180.00 -S_3 O_R Al3 X 1.0 -3 180.00 -Ga3 O_R Al3 X 1.0 -3 180.00 -Ge3 O_R Al3 X 1.0 -3 180.00 -As3 O_R Al3 X 1.0 -3 180.00 -Se3 O_R Al3 X 1.0 -3 180.00 -In3 O_R Al3 X 1.0 -3 180.00 -Sn3 O_R Al3 X 1.0 -3 180.00 -Sb3 O_R Al3 X 1.0 -3 180.00 -Te3 O_R Al3 X 1.0 -3 180.00 -F_ O_R Al3 X 1.0 -3 180.00 -Cl O_R Al3 X 1.0 -3 180.00 -Br O_R Al3 X 1.0 -3 180.00 -I_ O_R Al3 X 1.0 -3 180.00 -H_ O_R Al3 X 1.0 -3 180.00 -H___A O_R Al3 X 1.0 -3 180.00 -H___b O_R Al3 X 1.0 -3 180.00 -C_11 O_R Al3 X 1.0 -3 180.00 -C_1 O_R Al3 X 1.0 -3 180.00 -N_1 O_R Al3 X 1.0 -3 180.00 -O_1 O_R Al3 X 1.0 -3 180.00 -B_3 O_2 Al3 X 1.0 -3 180.00 -B_2 O_2 Al3 X 1/2 -6 0.00 -C_34 O_2 Al3 X 1.0 -3 180.00 -C_33 O_2 Al3 X 1.0 -3 180.00 -C_32 O_2 Al3 X 1.0 -3 180.00 -C_31 O_2 Al3 X 1.0 -3 180.00 -C_3 O_2 Al3 X 1.0 -3 180.00 -C_22 O_2 Al3 X 1/2 -6 0.00 -C_21 O_2 Al3 X 1/2 -6 0.00 -C_2 O_2 Al3 X 1/2 -6 0.00 -C_R2 O_2 Al3 X 1/2 -6 0.00 -C_R1 O_2 Al3 X 1/2 -6 0.00 -C_R O_2 Al3 X 1/2 -6 0.00 -N_3 O_2 Al3 X 1.0 -3 180.00 -N_R O_2 Al3 X 1/2 -6 0.00 -N_2 O_2 Al3 X 1/2 -6 0.00 -O_3 O_2 Al3 X 1.0 -3 180.00 -O_R O_2 Al3 X 1/2 -6 0.00 -O_2 O_2 Al3 X 1/2 -6 0.00 -Al3 O_2 Al3 X 1.0 -3 180.00 -Si3 O_2 Al3 X 1.0 -3 180.00 -P_3 O_2 Al3 X 1.0 -3 180.00 -S_3 O_2 Al3 X 1.0 -3 180.00 -Ga3 O_2 Al3 X 1.0 -3 180.00 -Ge3 O_2 Al3 X 1.0 -3 180.00 -As3 O_2 Al3 X 1.0 -3 180.00 -Se3 O_2 Al3 X 1.0 -3 180.00 -In3 O_2 Al3 X 1.0 -3 180.00 -Sn3 O_2 Al3 X 1.0 -3 180.00 -Sb3 O_2 Al3 X 1.0 -3 180.00 -Te3 O_2 Al3 X 1.0 -3 180.00 -F_ O_2 Al3 X 1.0 -3 180.00 -Cl O_2 Al3 X 1.0 -3 180.00 -Br O_2 Al3 X 1.0 -3 180.00 -I_ O_2 Al3 X 1.0 -3 180.00 -H_ O_2 Al3 X 1.0 -3 180.00 -H___A O_2 Al3 X 1.0 -3 180.00 -H___b O_2 Al3 X 1.0 -3 180.00 -C_11 O_2 Al3 X 1.0 -3 180.00 -C_1 O_2 Al3 X 1.0 -3 180.00 -N_1 O_2 Al3 X 1.0 -3 180.00 -O_1 O_2 Al3 X 1.0 -3 180.00 -X Al3 Al3 X 1.0 -3 180.00 -X Si3 B_3 X 1.0 -3 180.00 -B_3 B_2 Si3 X 1.0 -3 180.00 -B_2 B_2 Si3 X 1/2 -6 0.00 -C_34 B_2 Si3 X 1.0 -3 180.00 -C_33 B_2 Si3 X 1.0 -3 180.00 -C_32 B_2 Si3 X 1.0 -3 180.00 -C_31 B_2 Si3 X 1.0 -3 180.00 -C_3 B_2 Si3 X 1.0 -3 180.00 -C_22 B_2 Si3 X 1/2 -6 0.00 -C_21 B_2 Si3 X 1/2 -6 0.00 -C_2 B_2 Si3 X 1/2 -6 0.00 -C_R2 B_2 Si3 X 1/2 -6 0.00 -C_R1 B_2 Si3 X 1/2 -6 0.00 -C_R B_2 Si3 X 1/2 -6 0.00 -N_3 B_2 Si3 X 1.0 -3 180.00 -N_R B_2 Si3 X 1/2 -6 0.00 -N_2 B_2 Si3 X 1/2 -6 0.00 -O_3 B_2 Si3 X 1.0 -3 180.00 -O_R B_2 Si3 X 1/2 -6 0.00 -O_2 B_2 Si3 X 1/2 -6 0.00 -Al3 B_2 Si3 X 1.0 -3 180.00 -Si3 B_2 Si3 X 1.0 -3 180.00 -P_3 B_2 Si3 X 1.0 -3 180.00 -S_3 B_2 Si3 X 1.0 -3 180.00 -Ga3 B_2 Si3 X 1.0 -3 180.00 -Ge3 B_2 Si3 X 1.0 -3 180.00 -As3 B_2 Si3 X 1.0 -3 180.00 -Se3 B_2 Si3 X 1.0 -3 180.00 -In3 B_2 Si3 X 1.0 -3 180.00 -Sn3 B_2 Si3 X 1.0 -3 180.00 -Sb3 B_2 Si3 X 1.0 -3 180.00 -Te3 B_2 Si3 X 1.0 -3 180.00 -F_ B_2 Si3 X 1.0 -3 180.00 -Cl B_2 Si3 X 1.0 -3 180.00 -Br B_2 Si3 X 1.0 -3 180.00 -I_ B_2 Si3 X 1.0 -3 180.00 -H_ B_2 Si3 X 1.0 -3 180.00 -H___A B_2 Si3 X 1.0 -3 180.00 -H___b B_2 Si3 X 1.0 -3 180.00 -C_11 B_2 Si3 X 1.0 -3 180.00 -C_1 B_2 Si3 X 1.0 -3 180.00 -N_1 B_2 Si3 X 1.0 -3 180.00 -O_1 B_2 Si3 X 1.0 -3 180.00 -X Si3 C_31 X 1.0 -3 180.00 -X Si3 C_3 X 1.0 -3 180.00 -B_3 C_21 Si3 X 1.0 -3 180.00 -B_2 C_21 Si3 X 1/2 -6 0.00 -C_34 C_21 Si3 X 1.0 -3 180.00 -C_33 C_21 Si3 X 1.0 -3 180.00 -C_32 C_21 Si3 X 1.0 -3 180.00 -C_31 C_21 Si3 X 1.0 -3 180.00 -C_3 C_21 Si3 X 1.0 -3 180.00 -C_22 C_21 Si3 X 1/2 -6 0.00 -C_21 C_21 Si3 X 1/2 -6 0.00 -C_2 C_21 Si3 X 1/2 -6 0.00 -C_R2 C_21 Si3 X 1/2 -6 0.00 -C_R1 C_21 Si3 X 1/2 -6 0.00 -C_R C_21 Si3 X 1/2 -6 0.00 -N_3 C_21 Si3 X 1.0 -3 180.00 -N_R C_21 Si3 X 1/2 -6 0.00 -N_2 C_21 Si3 X 1/2 -6 0.00 -O_3 C_21 Si3 X 1.0 -3 180.00 -O_R C_21 Si3 X 1/2 -6 0.00 -O_2 C_21 Si3 X 1/2 -6 0.00 -Al3 C_21 Si3 X 1.0 -3 180.00 -Si3 C_21 Si3 X 1.0 -3 180.00 -P_3 C_21 Si3 X 1.0 -3 180.00 -S_3 C_21 Si3 X 1.0 -3 180.00 -Ga3 C_21 Si3 X 1.0 -3 180.00 -Ge3 C_21 Si3 X 1.0 -3 180.00 -As3 C_21 Si3 X 1.0 -3 180.00 -Se3 C_21 Si3 X 1.0 -3 180.00 -In3 C_21 Si3 X 1.0 -3 180.00 -Sn3 C_21 Si3 X 1.0 -3 180.00 -Sb3 C_21 Si3 X 1.0 -3 180.00 -Te3 C_21 Si3 X 1.0 -3 180.00 -F_ C_21 Si3 X 1.0 -3 180.00 -Cl C_21 Si3 X 1.0 -3 180.00 -Br C_21 Si3 X 1.0 -3 180.00 -I_ C_21 Si3 X 1.0 -3 180.00 -H_ C_21 Si3 X 1.0 -3 180.00 -H___A C_21 Si3 X 1.0 -3 180.00 -H___b C_21 Si3 X 1.0 -3 180.00 -C_11 C_21 Si3 X 1.0 -3 180.00 -C_1 C_21 Si3 X 1.0 -3 180.00 -N_1 C_21 Si3 X 1.0 -3 180.00 -O_1 C_21 Si3 X 1.0 -3 180.00 -B_3 C_2 Si3 X 1.0 -3 180.00 -B_2 C_2 Si3 X 1/2 -6 0.00 -C_34 C_2 Si3 X 1.0 -3 180.00 -C_33 C_2 Si3 X 1.0 -3 180.00 -C_32 C_2 Si3 X 1.0 -3 180.00 -C_31 C_2 Si3 X 1.0 -3 180.00 -C_3 C_2 Si3 X 1.0 -3 180.00 -C_22 C_2 Si3 X 1/2 -6 0.00 -C_21 C_2 Si3 X 1/2 -6 0.00 -C_2 C_2 Si3 X 1/2 -6 0.00 -C_R2 C_2 Si3 X 1/2 -6 0.00 -C_R1 C_2 Si3 X 1/2 -6 0.00 -C_R C_2 Si3 X 1/2 -6 0.00 -N_3 C_2 Si3 X 1.0 -3 180.00 -N_R C_2 Si3 X 1/2 -6 0.00 -N_2 C_2 Si3 X 1/2 -6 0.00 -O_3 C_2 Si3 X 1.0 -3 180.00 -O_R C_2 Si3 X 1/2 -6 0.00 -O_2 C_2 Si3 X 1/2 -6 0.00 -Al3 C_2 Si3 X 1.0 -3 180.00 -Si3 C_2 Si3 X 1.0 -3 180.00 -P_3 C_2 Si3 X 1.0 -3 180.00 -S_3 C_2 Si3 X 1.0 -3 180.00 -Ga3 C_2 Si3 X 1.0 -3 180.00 -Ge3 C_2 Si3 X 1.0 -3 180.00 -As3 C_2 Si3 X 1.0 -3 180.00 -Se3 C_2 Si3 X 1.0 -3 180.00 -In3 C_2 Si3 X 1.0 -3 180.00 -Sn3 C_2 Si3 X 1.0 -3 180.00 -Sb3 C_2 Si3 X 1.0 -3 180.00 -Te3 C_2 Si3 X 1.0 -3 180.00 -F_ C_2 Si3 X 1.0 -3 180.00 -Cl C_2 Si3 X 1.0 -3 180.00 -Br C_2 Si3 X 1.0 -3 180.00 -I_ C_2 Si3 X 1.0 -3 180.00 -H_ C_2 Si3 X 1.0 -3 180.00 -H___A C_2 Si3 X 1.0 -3 180.00 -H___b C_2 Si3 X 1.0 -3 180.00 -C_11 C_2 Si3 X 1.0 -3 180.00 -C_1 C_2 Si3 X 1.0 -3 180.00 -N_1 C_2 Si3 X 1.0 -3 180.00 -O_1 C_2 Si3 X 1.0 -3 180.00 -B_3 C_R1 Si3 X 1.0 -3 180.00 -B_2 C_R1 Si3 X 1/2 -6 0.00 -C_34 C_R1 Si3 X 1.0 -3 180.00 -C_33 C_R1 Si3 X 1.0 -3 180.00 -C_32 C_R1 Si3 X 1.0 -3 180.00 -C_31 C_R1 Si3 X 1.0 -3 180.00 -C_3 C_R1 Si3 X 1.0 -3 180.00 -C_22 C_R1 Si3 X 1/2 -6 0.00 -C_21 C_R1 Si3 X 1/2 -6 0.00 -C_2 C_R1 Si3 X 1/2 -6 0.00 -C_R2 C_R1 Si3 X 1/2 -6 0.00 -C_R1 C_R1 Si3 X 1/2 -6 0.00 -C_R C_R1 Si3 X 1/2 -6 0.00 -N_3 C_R1 Si3 X 1.0 -3 180.00 -N_R C_R1 Si3 X 1/2 -6 0.00 -N_2 C_R1 Si3 X 1/2 -6 0.00 -O_3 C_R1 Si3 X 1.0 -3 180.00 -O_R C_R1 Si3 X 1/2 -6 0.00 -O_2 C_R1 Si3 X 1/2 -6 0.00 -Al3 C_R1 Si3 X 1.0 -3 180.00 -Si3 C_R1 Si3 X 1.0 -3 180.00 -P_3 C_R1 Si3 X 1.0 -3 180.00 -S_3 C_R1 Si3 X 1.0 -3 180.00 -Ga3 C_R1 Si3 X 1.0 -3 180.00 -Ge3 C_R1 Si3 X 1.0 -3 180.00 -As3 C_R1 Si3 X 1.0 -3 180.00 -Se3 C_R1 Si3 X 1.0 -3 180.00 -In3 C_R1 Si3 X 1.0 -3 180.00 -Sn3 C_R1 Si3 X 1.0 -3 180.00 -Sb3 C_R1 Si3 X 1.0 -3 180.00 -Te3 C_R1 Si3 X 1.0 -3 180.00 -F_ C_R1 Si3 X 1.0 -3 180.00 -Cl C_R1 Si3 X 1.0 -3 180.00 -Br C_R1 Si3 X 1.0 -3 180.00 -I_ C_R1 Si3 X 1.0 -3 180.00 -H_ C_R1 Si3 X 1.0 -3 180.00 -H___A C_R1 Si3 X 1.0 -3 180.00 -H___b C_R1 Si3 X 1.0 -3 180.00 -C_11 C_R1 Si3 X 1.0 -3 180.00 -C_1 C_R1 Si3 X 1.0 -3 180.00 -N_1 C_R1 Si3 X 1.0 -3 180.00 -O_1 C_R1 Si3 X 1.0 -3 180.00 -B_3 C_R Si3 X 1.0 -3 180.00 -B_2 C_R Si3 X 1/2 -6 0.00 -C_34 C_R Si3 X 1.0 -3 180.00 -C_33 C_R Si3 X 1.0 -3 180.00 -C_32 C_R Si3 X 1.0 -3 180.00 -C_31 C_R Si3 X 1.0 -3 180.00 -C_3 C_R Si3 X 1.0 -3 180.00 -C_22 C_R Si3 X 1/2 -6 0.00 -C_21 C_R Si3 X 1/2 -6 0.00 -C_2 C_R Si3 X 1/2 -6 0.00 -C_R2 C_R Si3 X 1/2 -6 0.00 -C_R1 C_R Si3 X 1/2 -6 0.00 -C_R C_R Si3 X 1/2 -6 0.00 -N_3 C_R Si3 X 1.0 -3 180.00 -N_R C_R Si3 X 1/2 -6 0.00 -N_2 C_R Si3 X 1/2 -6 0.00 -O_3 C_R Si3 X 1.0 -3 180.00 -O_R C_R Si3 X 1/2 -6 0.00 -O_2 C_R Si3 X 1/2 -6 0.00 -Al3 C_R Si3 X 1.0 -3 180.00 -Si3 C_R Si3 X 1.0 -3 180.00 -P_3 C_R Si3 X 1.0 -3 180.00 -S_3 C_R Si3 X 1.0 -3 180.00 -Ga3 C_R Si3 X 1.0 -3 180.00 -Ge3 C_R Si3 X 1.0 -3 180.00 -As3 C_R Si3 X 1.0 -3 180.00 -Se3 C_R Si3 X 1.0 -3 180.00 -In3 C_R Si3 X 1.0 -3 180.00 -Sn3 C_R Si3 X 1.0 -3 180.00 -Sb3 C_R Si3 X 1.0 -3 180.00 -Te3 C_R Si3 X 1.0 -3 180.00 -F_ C_R Si3 X 1.0 -3 180.00 -Cl C_R Si3 X 1.0 -3 180.00 -Br C_R Si3 X 1.0 -3 180.00 -I_ C_R Si3 X 1.0 -3 180.00 -H_ C_R Si3 X 1.0 -3 180.00 -H___A C_R Si3 X 1.0 -3 180.00 -H___b C_R Si3 X 1.0 -3 180.00 -C_11 C_R Si3 X 1.0 -3 180.00 -C_1 C_R Si3 X 1.0 -3 180.00 -N_1 C_R Si3 X 1.0 -3 180.00 -O_1 C_R Si3 X 1.0 -3 180.00 -X Si3 N_3 X 1.0 -3 180.00 -B_3 N_R Si3 X 1.0 -3 180.00 -B_2 N_R Si3 X 1/2 -6 0.00 -C_34 N_R Si3 X 1.0 -3 180.00 -C_33 N_R Si3 X 1.0 -3 180.00 -C_32 N_R Si3 X 1.0 -3 180.00 -C_31 N_R Si3 X 1.0 -3 180.00 -C_3 N_R Si3 X 1.0 -3 180.00 -C_22 N_R Si3 X 1/2 -6 0.00 -C_21 N_R Si3 X 1/2 -6 0.00 -C_2 N_R Si3 X 1/2 -6 0.00 -C_R2 N_R Si3 X 1/2 -6 0.00 -C_R1 N_R Si3 X 1/2 -6 0.00 -C_R N_R Si3 X 1/2 -6 0.00 -N_3 N_R Si3 X 1.0 -3 180.00 -N_R N_R Si3 X 1/2 -6 0.00 -N_2 N_R Si3 X 1/2 -6 0.00 -O_3 N_R Si3 X 1.0 -3 180.00 -O_R N_R Si3 X 1/2 -6 0.00 -O_2 N_R Si3 X 1/2 -6 0.00 -Al3 N_R Si3 X 1.0 -3 180.00 -Si3 N_R Si3 X 1.0 -3 180.00 -P_3 N_R Si3 X 1.0 -3 180.00 -S_3 N_R Si3 X 1.0 -3 180.00 -Ga3 N_R Si3 X 1.0 -3 180.00 -Ge3 N_R Si3 X 1.0 -3 180.00 -As3 N_R Si3 X 1.0 -3 180.00 -Se3 N_R Si3 X 1.0 -3 180.00 -In3 N_R Si3 X 1.0 -3 180.00 -Sn3 N_R Si3 X 1.0 -3 180.00 -Sb3 N_R Si3 X 1.0 -3 180.00 -Te3 N_R Si3 X 1.0 -3 180.00 -F_ N_R Si3 X 1.0 -3 180.00 -Cl N_R Si3 X 1.0 -3 180.00 -Br N_R Si3 X 1.0 -3 180.00 -I_ N_R Si3 X 1.0 -3 180.00 -H_ N_R Si3 X 1.0 -3 180.00 -H___A N_R Si3 X 1.0 -3 180.00 -H___b N_R Si3 X 1.0 -3 180.00 -C_11 N_R Si3 X 1.0 -3 180.00 -C_1 N_R Si3 X 1.0 -3 180.00 -N_1 N_R Si3 X 1.0 -3 180.00 -O_1 N_R Si3 X 1.0 -3 180.00 -B_3 N_2 Si3 X 1.0 -3 180.00 -B_2 N_2 Si3 X 1/2 -6 0.00 -C_34 N_2 Si3 X 1.0 -3 180.00 -C_33 N_2 Si3 X 1.0 -3 180.00 -C_32 N_2 Si3 X 1.0 -3 180.00 -C_31 N_2 Si3 X 1.0 -3 180.00 -C_3 N_2 Si3 X 1.0 -3 180.00 -C_22 N_2 Si3 X 1/2 -6 0.00 -C_21 N_2 Si3 X 1/2 -6 0.00 -C_2 N_2 Si3 X 1/2 -6 0.00 -C_R2 N_2 Si3 X 1/2 -6 0.00 -C_R1 N_2 Si3 X 1/2 -6 0.00 -C_R N_2 Si3 X 1/2 -6 0.00 -N_3 N_2 Si3 X 1.0 -3 180.00 -N_R N_2 Si3 X 1/2 -6 0.00 -N_2 N_2 Si3 X 1/2 -6 0.00 -O_3 N_2 Si3 X 1.0 -3 180.00 -O_R N_2 Si3 X 1/2 -6 0.00 -O_2 N_2 Si3 X 1/2 -6 0.00 -Al3 N_2 Si3 X 1.0 -3 180.00 -Si3 N_2 Si3 X 1.0 -3 180.00 -P_3 N_2 Si3 X 1.0 -3 180.00 -S_3 N_2 Si3 X 1.0 -3 180.00 -Ga3 N_2 Si3 X 1.0 -3 180.00 -Ge3 N_2 Si3 X 1.0 -3 180.00 -As3 N_2 Si3 X 1.0 -3 180.00 -Se3 N_2 Si3 X 1.0 -3 180.00 -In3 N_2 Si3 X 1.0 -3 180.00 -Sn3 N_2 Si3 X 1.0 -3 180.00 -Sb3 N_2 Si3 X 1.0 -3 180.00 -Te3 N_2 Si3 X 1.0 -3 180.00 -F_ N_2 Si3 X 1.0 -3 180.00 -Cl N_2 Si3 X 1.0 -3 180.00 -Br N_2 Si3 X 1.0 -3 180.00 -I_ N_2 Si3 X 1.0 -3 180.00 -H_ N_2 Si3 X 1.0 -3 180.00 -H___A N_2 Si3 X 1.0 -3 180.00 -H___b N_2 Si3 X 1.0 -3 180.00 -C_11 N_2 Si3 X 1.0 -3 180.00 -C_1 N_2 Si3 X 1.0 -3 180.00 -N_1 N_2 Si3 X 1.0 -3 180.00 -O_1 N_2 Si3 X 1.0 -3 180.00 -X Si3 O_3 X 1.0 -3 180.00 -B_3 O_R Si3 X 1.0 -3 180.00 -B_2 O_R Si3 X 1/2 -6 0.00 -C_34 O_R Si3 X 1.0 -3 180.00 -C_33 O_R Si3 X 1.0 -3 180.00 -C_32 O_R Si3 X 1.0 -3 180.00 -C_31 O_R Si3 X 1.0 -3 180.00 -C_3 O_R Si3 X 1.0 -3 180.00 -C_22 O_R Si3 X 1/2 -6 0.00 -C_21 O_R Si3 X 1/2 -6 0.00 -C_2 O_R Si3 X 1/2 -6 0.00 -C_R2 O_R Si3 X 1/2 -6 0.00 -C_R1 O_R Si3 X 1/2 -6 0.00 -C_R O_R Si3 X 1/2 -6 0.00 -N_3 O_R Si3 X 1.0 -3 180.00 -N_R O_R Si3 X 1/2 -6 0.00 -N_2 O_R Si3 X 1/2 -6 0.00 -O_3 O_R Si3 X 1.0 -3 180.00 -O_R O_R Si3 X 1/2 -6 0.00 -O_2 O_R Si3 X 1/2 -6 0.00 -Al3 O_R Si3 X 1.0 -3 180.00 -Si3 O_R Si3 X 1.0 -3 180.00 -P_3 O_R Si3 X 1.0 -3 180.00 -S_3 O_R Si3 X 1.0 -3 180.00 -Ga3 O_R Si3 X 1.0 -3 180.00 -Ge3 O_R Si3 X 1.0 -3 180.00 -As3 O_R Si3 X 1.0 -3 180.00 -Se3 O_R Si3 X 1.0 -3 180.00 -In3 O_R Si3 X 1.0 -3 180.00 -Sn3 O_R Si3 X 1.0 -3 180.00 -Sb3 O_R Si3 X 1.0 -3 180.00 -Te3 O_R Si3 X 1.0 -3 180.00 -F_ O_R Si3 X 1.0 -3 180.00 -Cl O_R Si3 X 1.0 -3 180.00 -Br O_R Si3 X 1.0 -3 180.00 -I_ O_R Si3 X 1.0 -3 180.00 -H_ O_R Si3 X 1.0 -3 180.00 -H___A O_R Si3 X 1.0 -3 180.00 -H___b O_R Si3 X 1.0 -3 180.00 -C_11 O_R Si3 X 1.0 -3 180.00 -C_1 O_R Si3 X 1.0 -3 180.00 -N_1 O_R Si3 X 1.0 -3 180.00 -O_1 O_R Si3 X 1.0 -3 180.00 -B_3 O_2 Si3 X 1.0 -3 180.00 -B_2 O_2 Si3 X 1/2 -6 0.00 -C_34 O_2 Si3 X 1.0 -3 180.00 -C_33 O_2 Si3 X 1.0 -3 180.00 -C_32 O_2 Si3 X 1.0 -3 180.00 -C_31 O_2 Si3 X 1.0 -3 180.00 -C_3 O_2 Si3 X 1.0 -3 180.00 -C_22 O_2 Si3 X 1/2 -6 0.00 -C_21 O_2 Si3 X 1/2 -6 0.00 -C_2 O_2 Si3 X 1/2 -6 0.00 -C_R2 O_2 Si3 X 1/2 -6 0.00 -C_R1 O_2 Si3 X 1/2 -6 0.00 -C_R O_2 Si3 X 1/2 -6 0.00 -N_3 O_2 Si3 X 1.0 -3 180.00 -N_R O_2 Si3 X 1/2 -6 0.00 -N_2 O_2 Si3 X 1/2 -6 0.00 -O_3 O_2 Si3 X 1.0 -3 180.00 -O_R O_2 Si3 X 1/2 -6 0.00 -O_2 O_2 Si3 X 1/2 -6 0.00 -Al3 O_2 Si3 X 1.0 -3 180.00 -Si3 O_2 Si3 X 1.0 -3 180.00 -P_3 O_2 Si3 X 1.0 -3 180.00 -S_3 O_2 Si3 X 1.0 -3 180.00 -Ga3 O_2 Si3 X 1.0 -3 180.00 -Ge3 O_2 Si3 X 1.0 -3 180.00 -As3 O_2 Si3 X 1.0 -3 180.00 -Se3 O_2 Si3 X 1.0 -3 180.00 -In3 O_2 Si3 X 1.0 -3 180.00 -Sn3 O_2 Si3 X 1.0 -3 180.00 -Sb3 O_2 Si3 X 1.0 -3 180.00 -Te3 O_2 Si3 X 1.0 -3 180.00 -F_ O_2 Si3 X 1.0 -3 180.00 -Cl O_2 Si3 X 1.0 -3 180.00 -Br O_2 Si3 X 1.0 -3 180.00 -I_ O_2 Si3 X 1.0 -3 180.00 -H_ O_2 Si3 X 1.0 -3 180.00 -H___A O_2 Si3 X 1.0 -3 180.00 -H___b O_2 Si3 X 1.0 -3 180.00 -C_11 O_2 Si3 X 1.0 -3 180.00 -C_1 O_2 Si3 X 1.0 -3 180.00 -N_1 O_2 Si3 X 1.0 -3 180.00 -O_1 O_2 Si3 X 1.0 -3 180.00 -X Si3 Al3 X 1.0 -3 180.00 -X Si3 Si3 X 1.0 -3 180.00 -X P_3 B_3 X 1.0 -3 180.00 -B_3 B_2 P_3 X 1.0 -3 180.00 -B_2 B_2 P_3 X 1/2 -6 0.00 -C_34 B_2 P_3 X 1.0 -3 180.00 -C_33 B_2 P_3 X 1.0 -3 180.00 -C_32 B_2 P_3 X 1.0 -3 180.00 -C_31 B_2 P_3 X 1.0 -3 180.00 -C_3 B_2 P_3 X 1.0 -3 180.00 -C_22 B_2 P_3 X 1/2 -6 0.00 -C_21 B_2 P_3 X 1/2 -6 0.00 -C_2 B_2 P_3 X 1/2 -6 0.00 -C_R2 B_2 P_3 X 1/2 -6 0.00 -C_R1 B_2 P_3 X 1/2 -6 0.00 -C_R B_2 P_3 X 1/2 -6 0.00 -N_3 B_2 P_3 X 1.0 -3 180.00 -N_R B_2 P_3 X 1/2 -6 0.00 -N_2 B_2 P_3 X 1/2 -6 0.00 -O_3 B_2 P_3 X 1.0 -3 180.00 -O_R B_2 P_3 X 1/2 -6 0.00 -O_2 B_2 P_3 X 1/2 -6 0.00 -Al3 B_2 P_3 X 1.0 -3 180.00 -Si3 B_2 P_3 X 1.0 -3 180.00 -P_3 B_2 P_3 X 1.0 -3 180.00 -S_3 B_2 P_3 X 1.0 -3 180.00 -Ga3 B_2 P_3 X 1.0 -3 180.00 -Ge3 B_2 P_3 X 1.0 -3 180.00 -As3 B_2 P_3 X 1.0 -3 180.00 -Se3 B_2 P_3 X 1.0 -3 180.00 -In3 B_2 P_3 X 1.0 -3 180.00 -Sn3 B_2 P_3 X 1.0 -3 180.00 -Sb3 B_2 P_3 X 1.0 -3 180.00 -Te3 B_2 P_3 X 1.0 -3 180.00 -F_ B_2 P_3 X 1.0 -3 180.00 -Cl B_2 P_3 X 1.0 -3 180.00 -Br B_2 P_3 X 1.0 -3 180.00 -I_ B_2 P_3 X 1.0 -3 180.00 -H_ B_2 P_3 X 1.0 -3 180.00 -H___A B_2 P_3 X 1.0 -3 180.00 -H___b B_2 P_3 X 1.0 -3 180.00 -C_11 B_2 P_3 X 1.0 -3 180.00 -C_1 B_2 P_3 X 1.0 -3 180.00 -N_1 B_2 P_3 X 1.0 -3 180.00 -O_1 B_2 P_3 X 1.0 -3 180.00 -X P_3 C_31 X 1.0 -3 180.00 -X P_3 C_3 X 1.0 -3 180.00 -B_3 C_21 P_3 X 1.0 -3 180.00 -B_2 C_21 P_3 X 1/2 -6 0.00 -C_34 C_21 P_3 X 1.0 -3 180.00 -C_33 C_21 P_3 X 1.0 -3 180.00 -C_32 C_21 P_3 X 1.0 -3 180.00 -C_31 C_21 P_3 X 1.0 -3 180.00 -C_3 C_21 P_3 X 1.0 -3 180.00 -C_22 C_21 P_3 X 1/2 -6 0.00 -C_21 C_21 P_3 X 1/2 -6 0.00 -C_2 C_21 P_3 X 1/2 -6 0.00 -C_R2 C_21 P_3 X 1/2 -6 0.00 -C_R1 C_21 P_3 X 1/2 -6 0.00 -C_R C_21 P_3 X 1/2 -6 0.00 -N_3 C_21 P_3 X 1.0 -3 180.00 -N_R C_21 P_3 X 1/2 -6 0.00 -N_2 C_21 P_3 X 1/2 -6 0.00 -O_3 C_21 P_3 X 1.0 -3 180.00 -O_R C_21 P_3 X 1/2 -6 0.00 -O_2 C_21 P_3 X 1/2 -6 0.00 -Al3 C_21 P_3 X 1.0 -3 180.00 -Si3 C_21 P_3 X 1.0 -3 180.00 -P_3 C_21 P_3 X 1.0 -3 180.00 -S_3 C_21 P_3 X 1.0 -3 180.00 -Ga3 C_21 P_3 X 1.0 -3 180.00 -Ge3 C_21 P_3 X 1.0 -3 180.00 -As3 C_21 P_3 X 1.0 -3 180.00 -Se3 C_21 P_3 X 1.0 -3 180.00 -In3 C_21 P_3 X 1.0 -3 180.00 -Sn3 C_21 P_3 X 1.0 -3 180.00 -Sb3 C_21 P_3 X 1.0 -3 180.00 -Te3 C_21 P_3 X 1.0 -3 180.00 -F_ C_21 P_3 X 1.0 -3 180.00 -Cl C_21 P_3 X 1.0 -3 180.00 -Br C_21 P_3 X 1.0 -3 180.00 -I_ C_21 P_3 X 1.0 -3 180.00 -H_ C_21 P_3 X 1.0 -3 180.00 -H___A C_21 P_3 X 1.0 -3 180.00 -H___b C_21 P_3 X 1.0 -3 180.00 -C_11 C_21 P_3 X 1.0 -3 180.00 -C_1 C_21 P_3 X 1.0 -3 180.00 -N_1 C_21 P_3 X 1.0 -3 180.00 -O_1 C_21 P_3 X 1.0 -3 180.00 -B_3 C_2 P_3 X 1.0 -3 180.00 -B_2 C_2 P_3 X 1/2 -6 0.00 -C_34 C_2 P_3 X 1.0 -3 180.00 -C_33 C_2 P_3 X 1.0 -3 180.00 -C_32 C_2 P_3 X 1.0 -3 180.00 -C_31 C_2 P_3 X 1.0 -3 180.00 -C_3 C_2 P_3 X 1.0 -3 180.00 -C_22 C_2 P_3 X 1/2 -6 0.00 -C_21 C_2 P_3 X 1/2 -6 0.00 -C_2 C_2 P_3 X 1/2 -6 0.00 -C_R2 C_2 P_3 X 1/2 -6 0.00 -C_R1 C_2 P_3 X 1/2 -6 0.00 -C_R C_2 P_3 X 1/2 -6 0.00 -N_3 C_2 P_3 X 1.0 -3 180.00 -N_R C_2 P_3 X 1/2 -6 0.00 -N_2 C_2 P_3 X 1/2 -6 0.00 -O_3 C_2 P_3 X 1.0 -3 180.00 -O_R C_2 P_3 X 1/2 -6 0.00 -O_2 C_2 P_3 X 1/2 -6 0.00 -Al3 C_2 P_3 X 1.0 -3 180.00 -Si3 C_2 P_3 X 1.0 -3 180.00 -P_3 C_2 P_3 X 1.0 -3 180.00 -S_3 C_2 P_3 X 1.0 -3 180.00 -Ga3 C_2 P_3 X 1.0 -3 180.00 -Ge3 C_2 P_3 X 1.0 -3 180.00 -As3 C_2 P_3 X 1.0 -3 180.00 -Se3 C_2 P_3 X 1.0 -3 180.00 -In3 C_2 P_3 X 1.0 -3 180.00 -Sn3 C_2 P_3 X 1.0 -3 180.00 -Sb3 C_2 P_3 X 1.0 -3 180.00 -Te3 C_2 P_3 X 1.0 -3 180.00 -F_ C_2 P_3 X 1.0 -3 180.00 -Cl C_2 P_3 X 1.0 -3 180.00 -Br C_2 P_3 X 1.0 -3 180.00 -I_ C_2 P_3 X 1.0 -3 180.00 -H_ C_2 P_3 X 1.0 -3 180.00 -H___A C_2 P_3 X 1.0 -3 180.00 -H___b C_2 P_3 X 1.0 -3 180.00 -C_11 C_2 P_3 X 1.0 -3 180.00 -C_1 C_2 P_3 X 1.0 -3 180.00 -N_1 C_2 P_3 X 1.0 -3 180.00 -O_1 C_2 P_3 X 1.0 -3 180.00 -B_3 C_R1 P_3 X 1.0 -3 180.00 -B_2 C_R1 P_3 X 1/2 -6 0.00 -C_34 C_R1 P_3 X 1.0 -3 180.00 -C_33 C_R1 P_3 X 1.0 -3 180.00 -C_32 C_R1 P_3 X 1.0 -3 180.00 -C_31 C_R1 P_3 X 1.0 -3 180.00 -C_3 C_R1 P_3 X 1.0 -3 180.00 -C_22 C_R1 P_3 X 1/2 -6 0.00 -C_21 C_R1 P_3 X 1/2 -6 0.00 -C_2 C_R1 P_3 X 1/2 -6 0.00 -C_R2 C_R1 P_3 X 1/2 -6 0.00 -C_R1 C_R1 P_3 X 1/2 -6 0.00 -C_R C_R1 P_3 X 1/2 -6 0.00 -N_3 C_R1 P_3 X 1.0 -3 180.00 -N_R C_R1 P_3 X 1/2 -6 0.00 -N_2 C_R1 P_3 X 1/2 -6 0.00 -O_3 C_R1 P_3 X 1.0 -3 180.00 -O_R C_R1 P_3 X 1/2 -6 0.00 -O_2 C_R1 P_3 X 1/2 -6 0.00 -Al3 C_R1 P_3 X 1.0 -3 180.00 -Si3 C_R1 P_3 X 1.0 -3 180.00 -P_3 C_R1 P_3 X 1.0 -3 180.00 -S_3 C_R1 P_3 X 1.0 -3 180.00 -Ga3 C_R1 P_3 X 1.0 -3 180.00 -Ge3 C_R1 P_3 X 1.0 -3 180.00 -As3 C_R1 P_3 X 1.0 -3 180.00 -Se3 C_R1 P_3 X 1.0 -3 180.00 -In3 C_R1 P_3 X 1.0 -3 180.00 -Sn3 C_R1 P_3 X 1.0 -3 180.00 -Sb3 C_R1 P_3 X 1.0 -3 180.00 -Te3 C_R1 P_3 X 1.0 -3 180.00 -F_ C_R1 P_3 X 1.0 -3 180.00 -Cl C_R1 P_3 X 1.0 -3 180.00 -Br C_R1 P_3 X 1.0 -3 180.00 -I_ C_R1 P_3 X 1.0 -3 180.00 -H_ C_R1 P_3 X 1.0 -3 180.00 -H___A C_R1 P_3 X 1.0 -3 180.00 -H___b C_R1 P_3 X 1.0 -3 180.00 -C_11 C_R1 P_3 X 1.0 -3 180.00 -C_1 C_R1 P_3 X 1.0 -3 180.00 -N_1 C_R1 P_3 X 1.0 -3 180.00 -O_1 C_R1 P_3 X 1.0 -3 180.00 -B_3 C_R P_3 X 1.0 -3 180.00 -B_2 C_R P_3 X 1/2 -6 0.00 -C_34 C_R P_3 X 1.0 -3 180.00 -C_33 C_R P_3 X 1.0 -3 180.00 -C_32 C_R P_3 X 1.0 -3 180.00 -C_31 C_R P_3 X 1.0 -3 180.00 -C_3 C_R P_3 X 1.0 -3 180.00 -C_22 C_R P_3 X 1/2 -6 0.00 -C_21 C_R P_3 X 1/2 -6 0.00 -C_2 C_R P_3 X 1/2 -6 0.00 -C_R2 C_R P_3 X 1/2 -6 0.00 -C_R1 C_R P_3 X 1/2 -6 0.00 -C_R C_R P_3 X 1/2 -6 0.00 -N_3 C_R P_3 X 1.0 -3 180.00 -N_R C_R P_3 X 1/2 -6 0.00 -N_2 C_R P_3 X 1/2 -6 0.00 -O_3 C_R P_3 X 1.0 -3 180.00 -O_R C_R P_3 X 1/2 -6 0.00 -O_2 C_R P_3 X 1/2 -6 0.00 -Al3 C_R P_3 X 1.0 -3 180.00 -Si3 C_R P_3 X 1.0 -3 180.00 -P_3 C_R P_3 X 1.0 -3 180.00 -S_3 C_R P_3 X 1.0 -3 180.00 -Ga3 C_R P_3 X 1.0 -3 180.00 -Ge3 C_R P_3 X 1.0 -3 180.00 -As3 C_R P_3 X 1.0 -3 180.00 -Se3 C_R P_3 X 1.0 -3 180.00 -In3 C_R P_3 X 1.0 -3 180.00 -Sn3 C_R P_3 X 1.0 -3 180.00 -Sb3 C_R P_3 X 1.0 -3 180.00 -Te3 C_R P_3 X 1.0 -3 180.00 -F_ C_R P_3 X 1.0 -3 180.00 -Cl C_R P_3 X 1.0 -3 180.00 -Br C_R P_3 X 1.0 -3 180.00 -I_ C_R P_3 X 1.0 -3 180.00 -H_ C_R P_3 X 1.0 -3 180.00 -H___A C_R P_3 X 1.0 -3 180.00 -H___b C_R P_3 X 1.0 -3 180.00 -C_11 C_R P_3 X 1.0 -3 180.00 -C_1 C_R P_3 X 1.0 -3 180.00 -N_1 C_R P_3 X 1.0 -3 180.00 -O_1 C_R P_3 X 1.0 -3 180.00 -X P_3 N_3 X 1.0 -3 180.00 -B_3 N_R P_3 X 1.0 -3 180.00 -B_2 N_R P_3 X 1/2 -6 0.00 -C_34 N_R P_3 X 1.0 -3 180.00 -C_33 N_R P_3 X 1.0 -3 180.00 -C_32 N_R P_3 X 1.0 -3 180.00 -C_31 N_R P_3 X 1.0 -3 180.00 -C_3 N_R P_3 X 1.0 -3 180.00 -C_22 N_R P_3 X 1/2 -6 0.00 -C_21 N_R P_3 X 1/2 -6 0.00 -C_2 N_R P_3 X 1/2 -6 0.00 -C_R2 N_R P_3 X 1/2 -6 0.00 -C_R1 N_R P_3 X 1/2 -6 0.00 -C_R N_R P_3 X 1/2 -6 0.00 -N_3 N_R P_3 X 1.0 -3 180.00 -N_R N_R P_3 X 1/2 -6 0.00 -N_2 N_R P_3 X 1/2 -6 0.00 -O_3 N_R P_3 X 1.0 -3 180.00 -O_R N_R P_3 X 1/2 -6 0.00 -O_2 N_R P_3 X 1/2 -6 0.00 -Al3 N_R P_3 X 1.0 -3 180.00 -Si3 N_R P_3 X 1.0 -3 180.00 -P_3 N_R P_3 X 1.0 -3 180.00 -S_3 N_R P_3 X 1.0 -3 180.00 -Ga3 N_R P_3 X 1.0 -3 180.00 -Ge3 N_R P_3 X 1.0 -3 180.00 -As3 N_R P_3 X 1.0 -3 180.00 -Se3 N_R P_3 X 1.0 -3 180.00 -In3 N_R P_3 X 1.0 -3 180.00 -Sn3 N_R P_3 X 1.0 -3 180.00 -Sb3 N_R P_3 X 1.0 -3 180.00 -Te3 N_R P_3 X 1.0 -3 180.00 -F_ N_R P_3 X 1.0 -3 180.00 -Cl N_R P_3 X 1.0 -3 180.00 -Br N_R P_3 X 1.0 -3 180.00 -I_ N_R P_3 X 1.0 -3 180.00 -H_ N_R P_3 X 1.0 -3 180.00 -H___A N_R P_3 X 1.0 -3 180.00 -H___b N_R P_3 X 1.0 -3 180.00 -C_11 N_R P_3 X 1.0 -3 180.00 -C_1 N_R P_3 X 1.0 -3 180.00 -N_1 N_R P_3 X 1.0 -3 180.00 -O_1 N_R P_3 X 1.0 -3 180.00 -B_3 N_2 P_3 X 1.0 -3 180.00 -B_2 N_2 P_3 X 1/2 -6 0.00 -C_34 N_2 P_3 X 1.0 -3 180.00 -C_33 N_2 P_3 X 1.0 -3 180.00 -C_32 N_2 P_3 X 1.0 -3 180.00 -C_31 N_2 P_3 X 1.0 -3 180.00 -C_3 N_2 P_3 X 1.0 -3 180.00 -C_22 N_2 P_3 X 1/2 -6 0.00 -C_21 N_2 P_3 X 1/2 -6 0.00 -C_2 N_2 P_3 X 1/2 -6 0.00 -C_R2 N_2 P_3 X 1/2 -6 0.00 -C_R1 N_2 P_3 X 1/2 -6 0.00 -C_R N_2 P_3 X 1/2 -6 0.00 -N_3 N_2 P_3 X 1.0 -3 180.00 -N_R N_2 P_3 X 1/2 -6 0.00 -N_2 N_2 P_3 X 1/2 -6 0.00 -O_3 N_2 P_3 X 1.0 -3 180.00 -O_R N_2 P_3 X 1/2 -6 0.00 -O_2 N_2 P_3 X 1/2 -6 0.00 -Al3 N_2 P_3 X 1.0 -3 180.00 -Si3 N_2 P_3 X 1.0 -3 180.00 -P_3 N_2 P_3 X 1.0 -3 180.00 -S_3 N_2 P_3 X 1.0 -3 180.00 -Ga3 N_2 P_3 X 1.0 -3 180.00 -Ge3 N_2 P_3 X 1.0 -3 180.00 -As3 N_2 P_3 X 1.0 -3 180.00 -Se3 N_2 P_3 X 1.0 -3 180.00 -In3 N_2 P_3 X 1.0 -3 180.00 -Sn3 N_2 P_3 X 1.0 -3 180.00 -Sb3 N_2 P_3 X 1.0 -3 180.00 -Te3 N_2 P_3 X 1.0 -3 180.00 -F_ N_2 P_3 X 1.0 -3 180.00 -Cl N_2 P_3 X 1.0 -3 180.00 -Br N_2 P_3 X 1.0 -3 180.00 -I_ N_2 P_3 X 1.0 -3 180.00 -H_ N_2 P_3 X 1.0 -3 180.00 -H___A N_2 P_3 X 1.0 -3 180.00 -H___b N_2 P_3 X 1.0 -3 180.00 -C_11 N_2 P_3 X 1.0 -3 180.00 -C_1 N_2 P_3 X 1.0 -3 180.00 -N_1 N_2 P_3 X 1.0 -3 180.00 -O_1 N_2 P_3 X 1.0 -3 180.00 -X P_3 O_3 X 1.0 -3 180.00 -B_3 O_R P_3 X 1.0 -3 180.00 -B_2 O_R P_3 X 1/2 -6 0.00 -C_34 O_R P_3 X 1.0 -3 180.00 -C_33 O_R P_3 X 1.0 -3 180.00 -C_32 O_R P_3 X 1.0 -3 180.00 -C_31 O_R P_3 X 1.0 -3 180.00 -C_3 O_R P_3 X 1.0 -3 180.00 -C_22 O_R P_3 X 1/2 -6 0.00 -C_21 O_R P_3 X 1/2 -6 0.00 -C_2 O_R P_3 X 1/2 -6 0.00 -C_R2 O_R P_3 X 1/2 -6 0.00 -C_R1 O_R P_3 X 1/2 -6 0.00 -C_R O_R P_3 X 1/2 -6 0.00 -N_3 O_R P_3 X 1.0 -3 180.00 -N_R O_R P_3 X 1/2 -6 0.00 -N_2 O_R P_3 X 1/2 -6 0.00 -O_3 O_R P_3 X 1.0 -3 180.00 -O_R O_R P_3 X 1/2 -6 0.00 -O_2 O_R P_3 X 1/2 -6 0.00 -Al3 O_R P_3 X 1.0 -3 180.00 -Si3 O_R P_3 X 1.0 -3 180.00 -P_3 O_R P_3 X 1.0 -3 180.00 -S_3 O_R P_3 X 1.0 -3 180.00 -Ga3 O_R P_3 X 1.0 -3 180.00 -Ge3 O_R P_3 X 1.0 -3 180.00 -As3 O_R P_3 X 1.0 -3 180.00 -Se3 O_R P_3 X 1.0 -3 180.00 -In3 O_R P_3 X 1.0 -3 180.00 -Sn3 O_R P_3 X 1.0 -3 180.00 -Sb3 O_R P_3 X 1.0 -3 180.00 -Te3 O_R P_3 X 1.0 -3 180.00 -F_ O_R P_3 X 1.0 -3 180.00 -Cl O_R P_3 X 1.0 -3 180.00 -Br O_R P_3 X 1.0 -3 180.00 -I_ O_R P_3 X 1.0 -3 180.00 -H_ O_R P_3 X 1.0 -3 180.00 -H___A O_R P_3 X 1.0 -3 180.00 -H___b O_R P_3 X 1.0 -3 180.00 -C_11 O_R P_3 X 1.0 -3 180.00 -C_1 O_R P_3 X 1.0 -3 180.00 -N_1 O_R P_3 X 1.0 -3 180.00 -O_1 O_R P_3 X 1.0 -3 180.00 -B_3 O_2 P_3 X 1.0 -3 180.00 -B_2 O_2 P_3 X 1/2 -6 0.00 -C_34 O_2 P_3 X 1.0 -3 180.00 -C_33 O_2 P_3 X 1.0 -3 180.00 -C_32 O_2 P_3 X 1.0 -3 180.00 -C_31 O_2 P_3 X 1.0 -3 180.00 -C_3 O_2 P_3 X 1.0 -3 180.00 -C_22 O_2 P_3 X 1/2 -6 0.00 -C_21 O_2 P_3 X 1/2 -6 0.00 -C_2 O_2 P_3 X 1/2 -6 0.00 -C_R2 O_2 P_3 X 1/2 -6 0.00 -C_R1 O_2 P_3 X 1/2 -6 0.00 -C_R O_2 P_3 X 1/2 -6 0.00 -N_3 O_2 P_3 X 1.0 -3 180.00 -N_R O_2 P_3 X 1/2 -6 0.00 -N_2 O_2 P_3 X 1/2 -6 0.00 -O_3 O_2 P_3 X 1.0 -3 180.00 -O_R O_2 P_3 X 1/2 -6 0.00 -O_2 O_2 P_3 X 1/2 -6 0.00 -Al3 O_2 P_3 X 1.0 -3 180.00 -Si3 O_2 P_3 X 1.0 -3 180.00 -P_3 O_2 P_3 X 1.0 -3 180.00 -S_3 O_2 P_3 X 1.0 -3 180.00 -Ga3 O_2 P_3 X 1.0 -3 180.00 -Ge3 O_2 P_3 X 1.0 -3 180.00 -As3 O_2 P_3 X 1.0 -3 180.00 -Se3 O_2 P_3 X 1.0 -3 180.00 -In3 O_2 P_3 X 1.0 -3 180.00 -Sn3 O_2 P_3 X 1.0 -3 180.00 -Sb3 O_2 P_3 X 1.0 -3 180.00 -Te3 O_2 P_3 X 1.0 -3 180.00 -F_ O_2 P_3 X 1.0 -3 180.00 -Cl O_2 P_3 X 1.0 -3 180.00 -Br O_2 P_3 X 1.0 -3 180.00 -I_ O_2 P_3 X 1.0 -3 180.00 -H_ O_2 P_3 X 1.0 -3 180.00 -H___A O_2 P_3 X 1.0 -3 180.00 -H___b O_2 P_3 X 1.0 -3 180.00 -C_11 O_2 P_3 X 1.0 -3 180.00 -C_1 O_2 P_3 X 1.0 -3 180.00 -N_1 O_2 P_3 X 1.0 -3 180.00 -O_1 O_2 P_3 X 1.0 -3 180.00 -X P_3 Al3 X 1.0 -3 180.00 -X P_3 Si3 X 1.0 -3 180.00 -X P_3 P_3 X 1.0 -3 180.00 -X S_3 B_3 X 1.0 -3 180.00 -X S_3 B_2 X 1.0 -2 0.00 -X S_3 C_31 X 1.0 -3 180.00 -X S_3 C_3 X 1.0 -3 180.00 -X S_3 C_21 X 1.0 -2 0.00 -X S_3 C_2 X 1.0 -2 0.00 -X S_3 C_R1 X 1.0 -2 0.00 -X S_3 C_R X 1.0 -2 0.00 -X S_3 N_3 X 1.0 -3 180.00 -X S_3 N_R X 1.0 -2 0.00 -X S_3 N_2 X 1.0 -2 0.00 -X S_3 O_3 X 1.0 -2 0.00 -X S_3 O_R X 1.0 -2 0.00 -X S_3 O_2 X 1.0 -2 0.00 -X S_3 Al3 X 1.0 -3 180.00 -X S_3 Si3 X 1.0 -3 180.00 -X S_3 P_3 X 1.0 -3 180.00 -X S_3 S_3 X 1.0 -2 0.00 -X Ga3 B_3 X 1.0 -3 180.00 -B_3 B_2 Ga3 X 1.0 -3 180.00 -B_2 B_2 Ga3 X 1/2 -6 0.00 -C_34 B_2 Ga3 X 1.0 -3 180.00 -C_33 B_2 Ga3 X 1.0 -3 180.00 -C_32 B_2 Ga3 X 1.0 -3 180.00 -C_31 B_2 Ga3 X 1.0 -3 180.00 -C_3 B_2 Ga3 X 1.0 -3 180.00 -C_22 B_2 Ga3 X 1/2 -6 0.00 -C_21 B_2 Ga3 X 1/2 -6 0.00 -C_2 B_2 Ga3 X 1/2 -6 0.00 -C_R2 B_2 Ga3 X 1/2 -6 0.00 -C_R1 B_2 Ga3 X 1/2 -6 0.00 -C_R B_2 Ga3 X 1/2 -6 0.00 -N_3 B_2 Ga3 X 1.0 -3 180.00 -N_R B_2 Ga3 X 1/2 -6 0.00 -N_2 B_2 Ga3 X 1/2 -6 0.00 -O_3 B_2 Ga3 X 1.0 -3 180.00 -O_R B_2 Ga3 X 1/2 -6 0.00 -O_2 B_2 Ga3 X 1/2 -6 0.00 -Al3 B_2 Ga3 X 1.0 -3 180.00 -Si3 B_2 Ga3 X 1.0 -3 180.00 -P_3 B_2 Ga3 X 1.0 -3 180.00 -S_3 B_2 Ga3 X 1.0 -3 180.00 -Ga3 B_2 Ga3 X 1.0 -3 180.00 -Ge3 B_2 Ga3 X 1.0 -3 180.00 -As3 B_2 Ga3 X 1.0 -3 180.00 -Se3 B_2 Ga3 X 1.0 -3 180.00 -In3 B_2 Ga3 X 1.0 -3 180.00 -Sn3 B_2 Ga3 X 1.0 -3 180.00 -Sb3 B_2 Ga3 X 1.0 -3 180.00 -Te3 B_2 Ga3 X 1.0 -3 180.00 -F_ B_2 Ga3 X 1.0 -3 180.00 -Cl B_2 Ga3 X 1.0 -3 180.00 -Br B_2 Ga3 X 1.0 -3 180.00 -I_ B_2 Ga3 X 1.0 -3 180.00 -H_ B_2 Ga3 X 1.0 -3 180.00 -H___A B_2 Ga3 X 1.0 -3 180.00 -H___b B_2 Ga3 X 1.0 -3 180.00 -C_11 B_2 Ga3 X 1.0 -3 180.00 -C_1 B_2 Ga3 X 1.0 -3 180.00 -N_1 B_2 Ga3 X 1.0 -3 180.00 -O_1 B_2 Ga3 X 1.0 -3 180.00 -X Ga3 C_31 X 1.0 -3 180.00 -X Ga3 C_3 X 1.0 -3 180.00 -B_3 C_21 Ga3 X 1.0 -3 180.00 -B_2 C_21 Ga3 X 1/2 -6 0.00 -C_34 C_21 Ga3 X 1.0 -3 180.00 -C_33 C_21 Ga3 X 1.0 -3 180.00 -C_32 C_21 Ga3 X 1.0 -3 180.00 -C_31 C_21 Ga3 X 1.0 -3 180.00 -C_3 C_21 Ga3 X 1.0 -3 180.00 -C_22 C_21 Ga3 X 1/2 -6 0.00 -C_21 C_21 Ga3 X 1/2 -6 0.00 -C_2 C_21 Ga3 X 1/2 -6 0.00 -C_R2 C_21 Ga3 X 1/2 -6 0.00 -C_R1 C_21 Ga3 X 1/2 -6 0.00 -C_R C_21 Ga3 X 1/2 -6 0.00 -N_3 C_21 Ga3 X 1.0 -3 180.00 -N_R C_21 Ga3 X 1/2 -6 0.00 -N_2 C_21 Ga3 X 1/2 -6 0.00 -O_3 C_21 Ga3 X 1.0 -3 180.00 -O_R C_21 Ga3 X 1/2 -6 0.00 -O_2 C_21 Ga3 X 1/2 -6 0.00 -Al3 C_21 Ga3 X 1.0 -3 180.00 -Si3 C_21 Ga3 X 1.0 -3 180.00 -P_3 C_21 Ga3 X 1.0 -3 180.00 -S_3 C_21 Ga3 X 1.0 -3 180.00 -Ga3 C_21 Ga3 X 1.0 -3 180.00 -Ge3 C_21 Ga3 X 1.0 -3 180.00 -As3 C_21 Ga3 X 1.0 -3 180.00 -Se3 C_21 Ga3 X 1.0 -3 180.00 -In3 C_21 Ga3 X 1.0 -3 180.00 -Sn3 C_21 Ga3 X 1.0 -3 180.00 -Sb3 C_21 Ga3 X 1.0 -3 180.00 -Te3 C_21 Ga3 X 1.0 -3 180.00 -F_ C_21 Ga3 X 1.0 -3 180.00 -Cl C_21 Ga3 X 1.0 -3 180.00 -Br C_21 Ga3 X 1.0 -3 180.00 -I_ C_21 Ga3 X 1.0 -3 180.00 -H_ C_21 Ga3 X 1.0 -3 180.00 -H___A C_21 Ga3 X 1.0 -3 180.00 -H___b C_21 Ga3 X 1.0 -3 180.00 -C_11 C_21 Ga3 X 1.0 -3 180.00 -C_1 C_21 Ga3 X 1.0 -3 180.00 -N_1 C_21 Ga3 X 1.0 -3 180.00 -O_1 C_21 Ga3 X 1.0 -3 180.00 -B_3 C_2 Ga3 X 1.0 -3 180.00 -B_2 C_2 Ga3 X 1/2 -6 0.00 -C_34 C_2 Ga3 X 1.0 -3 180.00 -C_33 C_2 Ga3 X 1.0 -3 180.00 -C_32 C_2 Ga3 X 1.0 -3 180.00 -C_31 C_2 Ga3 X 1.0 -3 180.00 -C_3 C_2 Ga3 X 1.0 -3 180.00 -C_22 C_2 Ga3 X 1/2 -6 0.00 -C_21 C_2 Ga3 X 1/2 -6 0.00 -C_2 C_2 Ga3 X 1/2 -6 0.00 -C_R2 C_2 Ga3 X 1/2 -6 0.00 -C_R1 C_2 Ga3 X 1/2 -6 0.00 -C_R C_2 Ga3 X 1/2 -6 0.00 -N_3 C_2 Ga3 X 1.0 -3 180.00 -N_R C_2 Ga3 X 1/2 -6 0.00 -N_2 C_2 Ga3 X 1/2 -6 0.00 -O_3 C_2 Ga3 X 1.0 -3 180.00 -O_R C_2 Ga3 X 1/2 -6 0.00 -O_2 C_2 Ga3 X 1/2 -6 0.00 -Al3 C_2 Ga3 X 1.0 -3 180.00 -Si3 C_2 Ga3 X 1.0 -3 180.00 -P_3 C_2 Ga3 X 1.0 -3 180.00 -S_3 C_2 Ga3 X 1.0 -3 180.00 -Ga3 C_2 Ga3 X 1.0 -3 180.00 -Ge3 C_2 Ga3 X 1.0 -3 180.00 -As3 C_2 Ga3 X 1.0 -3 180.00 -Se3 C_2 Ga3 X 1.0 -3 180.00 -In3 C_2 Ga3 X 1.0 -3 180.00 -Sn3 C_2 Ga3 X 1.0 -3 180.00 -Sb3 C_2 Ga3 X 1.0 -3 180.00 -Te3 C_2 Ga3 X 1.0 -3 180.00 -F_ C_2 Ga3 X 1.0 -3 180.00 -Cl C_2 Ga3 X 1.0 -3 180.00 -Br C_2 Ga3 X 1.0 -3 180.00 -I_ C_2 Ga3 X 1.0 -3 180.00 -H_ C_2 Ga3 X 1.0 -3 180.00 -H___A C_2 Ga3 X 1.0 -3 180.00 -H___b C_2 Ga3 X 1.0 -3 180.00 -C_11 C_2 Ga3 X 1.0 -3 180.00 -C_1 C_2 Ga3 X 1.0 -3 180.00 -N_1 C_2 Ga3 X 1.0 -3 180.00 -O_1 C_2 Ga3 X 1.0 -3 180.00 -B_3 C_R1 Ga3 X 1.0 -3 180.00 -B_2 C_R1 Ga3 X 1/2 -6 0.00 -C_34 C_R1 Ga3 X 1.0 -3 180.00 -C_33 C_R1 Ga3 X 1.0 -3 180.00 -C_32 C_R1 Ga3 X 1.0 -3 180.00 -C_31 C_R1 Ga3 X 1.0 -3 180.00 -C_3 C_R1 Ga3 X 1.0 -3 180.00 -C_22 C_R1 Ga3 X 1/2 -6 0.00 -C_21 C_R1 Ga3 X 1/2 -6 0.00 -C_2 C_R1 Ga3 X 1/2 -6 0.00 -C_R2 C_R1 Ga3 X 1/2 -6 0.00 -C_R1 C_R1 Ga3 X 1/2 -6 0.00 -C_R C_R1 Ga3 X 1/2 -6 0.00 -N_3 C_R1 Ga3 X 1.0 -3 180.00 -N_R C_R1 Ga3 X 1/2 -6 0.00 -N_2 C_R1 Ga3 X 1/2 -6 0.00 -O_3 C_R1 Ga3 X 1.0 -3 180.00 -O_R C_R1 Ga3 X 1/2 -6 0.00 -O_2 C_R1 Ga3 X 1/2 -6 0.00 -Al3 C_R1 Ga3 X 1.0 -3 180.00 -Si3 C_R1 Ga3 X 1.0 -3 180.00 -P_3 C_R1 Ga3 X 1.0 -3 180.00 -S_3 C_R1 Ga3 X 1.0 -3 180.00 -Ga3 C_R1 Ga3 X 1.0 -3 180.00 -Ge3 C_R1 Ga3 X 1.0 -3 180.00 -As3 C_R1 Ga3 X 1.0 -3 180.00 -Se3 C_R1 Ga3 X 1.0 -3 180.00 -In3 C_R1 Ga3 X 1.0 -3 180.00 -Sn3 C_R1 Ga3 X 1.0 -3 180.00 -Sb3 C_R1 Ga3 X 1.0 -3 180.00 -Te3 C_R1 Ga3 X 1.0 -3 180.00 -F_ C_R1 Ga3 X 1.0 -3 180.00 -Cl C_R1 Ga3 X 1.0 -3 180.00 -Br C_R1 Ga3 X 1.0 -3 180.00 -I_ C_R1 Ga3 X 1.0 -3 180.00 -H_ C_R1 Ga3 X 1.0 -3 180.00 -H___A C_R1 Ga3 X 1.0 -3 180.00 -H___b C_R1 Ga3 X 1.0 -3 180.00 -C_11 C_R1 Ga3 X 1.0 -3 180.00 -C_1 C_R1 Ga3 X 1.0 -3 180.00 -N_1 C_R1 Ga3 X 1.0 -3 180.00 -O_1 C_R1 Ga3 X 1.0 -3 180.00 -B_3 C_R Ga3 X 1.0 -3 180.00 -B_2 C_R Ga3 X 1/2 -6 0.00 -C_34 C_R Ga3 X 1.0 -3 180.00 -C_33 C_R Ga3 X 1.0 -3 180.00 -C_32 C_R Ga3 X 1.0 -3 180.00 -C_31 C_R Ga3 X 1.0 -3 180.00 -C_3 C_R Ga3 X 1.0 -3 180.00 -C_22 C_R Ga3 X 1/2 -6 0.00 -C_21 C_R Ga3 X 1/2 -6 0.00 -C_2 C_R Ga3 X 1/2 -6 0.00 -C_R2 C_R Ga3 X 1/2 -6 0.00 -C_R1 C_R Ga3 X 1/2 -6 0.00 -C_R C_R Ga3 X 1/2 -6 0.00 -N_3 C_R Ga3 X 1.0 -3 180.00 -N_R C_R Ga3 X 1/2 -6 0.00 -N_2 C_R Ga3 X 1/2 -6 0.00 -O_3 C_R Ga3 X 1.0 -3 180.00 -O_R C_R Ga3 X 1/2 -6 0.00 -O_2 C_R Ga3 X 1/2 -6 0.00 -Al3 C_R Ga3 X 1.0 -3 180.00 -Si3 C_R Ga3 X 1.0 -3 180.00 -P_3 C_R Ga3 X 1.0 -3 180.00 -S_3 C_R Ga3 X 1.0 -3 180.00 -Ga3 C_R Ga3 X 1.0 -3 180.00 -Ge3 C_R Ga3 X 1.0 -3 180.00 -As3 C_R Ga3 X 1.0 -3 180.00 -Se3 C_R Ga3 X 1.0 -3 180.00 -In3 C_R Ga3 X 1.0 -3 180.00 -Sn3 C_R Ga3 X 1.0 -3 180.00 -Sb3 C_R Ga3 X 1.0 -3 180.00 -Te3 C_R Ga3 X 1.0 -3 180.00 -F_ C_R Ga3 X 1.0 -3 180.00 -Cl C_R Ga3 X 1.0 -3 180.00 -Br C_R Ga3 X 1.0 -3 180.00 -I_ C_R Ga3 X 1.0 -3 180.00 -H_ C_R Ga3 X 1.0 -3 180.00 -H___A C_R Ga3 X 1.0 -3 180.00 -H___b C_R Ga3 X 1.0 -3 180.00 -C_11 C_R Ga3 X 1.0 -3 180.00 -C_1 C_R Ga3 X 1.0 -3 180.00 -N_1 C_R Ga3 X 1.0 -3 180.00 -O_1 C_R Ga3 X 1.0 -3 180.00 -X Ga3 N_3 X 1.0 -3 180.00 -B_3 N_R Ga3 X 1.0 -3 180.00 -B_2 N_R Ga3 X 1/2 -6 0.00 -C_34 N_R Ga3 X 1.0 -3 180.00 -C_33 N_R Ga3 X 1.0 -3 180.00 -C_32 N_R Ga3 X 1.0 -3 180.00 -C_31 N_R Ga3 X 1.0 -3 180.00 -C_3 N_R Ga3 X 1.0 -3 180.00 -C_22 N_R Ga3 X 1/2 -6 0.00 -C_21 N_R Ga3 X 1/2 -6 0.00 -C_2 N_R Ga3 X 1/2 -6 0.00 -C_R2 N_R Ga3 X 1/2 -6 0.00 -C_R1 N_R Ga3 X 1/2 -6 0.00 -C_R N_R Ga3 X 1/2 -6 0.00 -N_3 N_R Ga3 X 1.0 -3 180.00 -N_R N_R Ga3 X 1/2 -6 0.00 -N_2 N_R Ga3 X 1/2 -6 0.00 -O_3 N_R Ga3 X 1.0 -3 180.00 -O_R N_R Ga3 X 1/2 -6 0.00 -O_2 N_R Ga3 X 1/2 -6 0.00 -Al3 N_R Ga3 X 1.0 -3 180.00 -Si3 N_R Ga3 X 1.0 -3 180.00 -P_3 N_R Ga3 X 1.0 -3 180.00 -S_3 N_R Ga3 X 1.0 -3 180.00 -Ga3 N_R Ga3 X 1.0 -3 180.00 -Ge3 N_R Ga3 X 1.0 -3 180.00 -As3 N_R Ga3 X 1.0 -3 180.00 -Se3 N_R Ga3 X 1.0 -3 180.00 -In3 N_R Ga3 X 1.0 -3 180.00 -Sn3 N_R Ga3 X 1.0 -3 180.00 -Sb3 N_R Ga3 X 1.0 -3 180.00 -Te3 N_R Ga3 X 1.0 -3 180.00 -F_ N_R Ga3 X 1.0 -3 180.00 -Cl N_R Ga3 X 1.0 -3 180.00 -Br N_R Ga3 X 1.0 -3 180.00 -I_ N_R Ga3 X 1.0 -3 180.00 -H_ N_R Ga3 X 1.0 -3 180.00 -H___A N_R Ga3 X 1.0 -3 180.00 -H___b N_R Ga3 X 1.0 -3 180.00 -C_11 N_R Ga3 X 1.0 -3 180.00 -C_1 N_R Ga3 X 1.0 -3 180.00 -N_1 N_R Ga3 X 1.0 -3 180.00 -O_1 N_R Ga3 X 1.0 -3 180.00 -B_3 N_2 Ga3 X 1.0 -3 180.00 -B_2 N_2 Ga3 X 1/2 -6 0.00 -C_34 N_2 Ga3 X 1.0 -3 180.00 -C_33 N_2 Ga3 X 1.0 -3 180.00 -C_32 N_2 Ga3 X 1.0 -3 180.00 -C_31 N_2 Ga3 X 1.0 -3 180.00 -C_3 N_2 Ga3 X 1.0 -3 180.00 -C_22 N_2 Ga3 X 1/2 -6 0.00 -C_21 N_2 Ga3 X 1/2 -6 0.00 -C_2 N_2 Ga3 X 1/2 -6 0.00 -C_R2 N_2 Ga3 X 1/2 -6 0.00 -C_R1 N_2 Ga3 X 1/2 -6 0.00 -C_R N_2 Ga3 X 1/2 -6 0.00 -N_3 N_2 Ga3 X 1.0 -3 180.00 -N_R N_2 Ga3 X 1/2 -6 0.00 -N_2 N_2 Ga3 X 1/2 -6 0.00 -O_3 N_2 Ga3 X 1.0 -3 180.00 -O_R N_2 Ga3 X 1/2 -6 0.00 -O_2 N_2 Ga3 X 1/2 -6 0.00 -Al3 N_2 Ga3 X 1.0 -3 180.00 -Si3 N_2 Ga3 X 1.0 -3 180.00 -P_3 N_2 Ga3 X 1.0 -3 180.00 -S_3 N_2 Ga3 X 1.0 -3 180.00 -Ga3 N_2 Ga3 X 1.0 -3 180.00 -Ge3 N_2 Ga3 X 1.0 -3 180.00 -As3 N_2 Ga3 X 1.0 -3 180.00 -Se3 N_2 Ga3 X 1.0 -3 180.00 -In3 N_2 Ga3 X 1.0 -3 180.00 -Sn3 N_2 Ga3 X 1.0 -3 180.00 -Sb3 N_2 Ga3 X 1.0 -3 180.00 -Te3 N_2 Ga3 X 1.0 -3 180.00 -F_ N_2 Ga3 X 1.0 -3 180.00 -Cl N_2 Ga3 X 1.0 -3 180.00 -Br N_2 Ga3 X 1.0 -3 180.00 -I_ N_2 Ga3 X 1.0 -3 180.00 -H_ N_2 Ga3 X 1.0 -3 180.00 -H___A N_2 Ga3 X 1.0 -3 180.00 -H___b N_2 Ga3 X 1.0 -3 180.00 -C_11 N_2 Ga3 X 1.0 -3 180.00 -C_1 N_2 Ga3 X 1.0 -3 180.00 -N_1 N_2 Ga3 X 1.0 -3 180.00 -O_1 N_2 Ga3 X 1.0 -3 180.00 -X Ga3 O_3 X 1.0 -3 180.00 -B_3 O_R Ga3 X 1.0 -3 180.00 -B_2 O_R Ga3 X 1/2 -6 0.00 -C_34 O_R Ga3 X 1.0 -3 180.00 -C_33 O_R Ga3 X 1.0 -3 180.00 -C_32 O_R Ga3 X 1.0 -3 180.00 -C_31 O_R Ga3 X 1.0 -3 180.00 -C_3 O_R Ga3 X 1.0 -3 180.00 -C_22 O_R Ga3 X 1/2 -6 0.00 -C_21 O_R Ga3 X 1/2 -6 0.00 -C_2 O_R Ga3 X 1/2 -6 0.00 -C_R2 O_R Ga3 X 1/2 -6 0.00 -C_R1 O_R Ga3 X 1/2 -6 0.00 -C_R O_R Ga3 X 1/2 -6 0.00 -N_3 O_R Ga3 X 1.0 -3 180.00 -N_R O_R Ga3 X 1/2 -6 0.00 -N_2 O_R Ga3 X 1/2 -6 0.00 -O_3 O_R Ga3 X 1.0 -3 180.00 -O_R O_R Ga3 X 1/2 -6 0.00 -O_2 O_R Ga3 X 1/2 -6 0.00 -Al3 O_R Ga3 X 1.0 -3 180.00 -Si3 O_R Ga3 X 1.0 -3 180.00 -P_3 O_R Ga3 X 1.0 -3 180.00 -S_3 O_R Ga3 X 1.0 -3 180.00 -Ga3 O_R Ga3 X 1.0 -3 180.00 -Ge3 O_R Ga3 X 1.0 -3 180.00 -As3 O_R Ga3 X 1.0 -3 180.00 -Se3 O_R Ga3 X 1.0 -3 180.00 -In3 O_R Ga3 X 1.0 -3 180.00 -Sn3 O_R Ga3 X 1.0 -3 180.00 -Sb3 O_R Ga3 X 1.0 -3 180.00 -Te3 O_R Ga3 X 1.0 -3 180.00 -F_ O_R Ga3 X 1.0 -3 180.00 -Cl O_R Ga3 X 1.0 -3 180.00 -Br O_R Ga3 X 1.0 -3 180.00 -I_ O_R Ga3 X 1.0 -3 180.00 -H_ O_R Ga3 X 1.0 -3 180.00 -H___A O_R Ga3 X 1.0 -3 180.00 -H___b O_R Ga3 X 1.0 -3 180.00 -C_11 O_R Ga3 X 1.0 -3 180.00 -C_1 O_R Ga3 X 1.0 -3 180.00 -N_1 O_R Ga3 X 1.0 -3 180.00 -O_1 O_R Ga3 X 1.0 -3 180.00 -B_3 O_2 Ga3 X 1.0 -3 180.00 -B_2 O_2 Ga3 X 1/2 -6 0.00 -C_34 O_2 Ga3 X 1.0 -3 180.00 -C_33 O_2 Ga3 X 1.0 -3 180.00 -C_32 O_2 Ga3 X 1.0 -3 180.00 -C_31 O_2 Ga3 X 1.0 -3 180.00 -C_3 O_2 Ga3 X 1.0 -3 180.00 -C_22 O_2 Ga3 X 1/2 -6 0.00 -C_21 O_2 Ga3 X 1/2 -6 0.00 -C_2 O_2 Ga3 X 1/2 -6 0.00 -C_R2 O_2 Ga3 X 1/2 -6 0.00 -C_R1 O_2 Ga3 X 1/2 -6 0.00 -C_R O_2 Ga3 X 1/2 -6 0.00 -N_3 O_2 Ga3 X 1.0 -3 180.00 -N_R O_2 Ga3 X 1/2 -6 0.00 -N_2 O_2 Ga3 X 1/2 -6 0.00 -O_3 O_2 Ga3 X 1.0 -3 180.00 -O_R O_2 Ga3 X 1/2 -6 0.00 -O_2 O_2 Ga3 X 1/2 -6 0.00 -Al3 O_2 Ga3 X 1.0 -3 180.00 -Si3 O_2 Ga3 X 1.0 -3 180.00 -P_3 O_2 Ga3 X 1.0 -3 180.00 -S_3 O_2 Ga3 X 1.0 -3 180.00 -Ga3 O_2 Ga3 X 1.0 -3 180.00 -Ge3 O_2 Ga3 X 1.0 -3 180.00 -As3 O_2 Ga3 X 1.0 -3 180.00 -Se3 O_2 Ga3 X 1.0 -3 180.00 -In3 O_2 Ga3 X 1.0 -3 180.00 -Sn3 O_2 Ga3 X 1.0 -3 180.00 -Sb3 O_2 Ga3 X 1.0 -3 180.00 -Te3 O_2 Ga3 X 1.0 -3 180.00 -F_ O_2 Ga3 X 1.0 -3 180.00 -Cl O_2 Ga3 X 1.0 -3 180.00 -Br O_2 Ga3 X 1.0 -3 180.00 -I_ O_2 Ga3 X 1.0 -3 180.00 -H_ O_2 Ga3 X 1.0 -3 180.00 -H___A O_2 Ga3 X 1.0 -3 180.00 -H___b O_2 Ga3 X 1.0 -3 180.00 -C_11 O_2 Ga3 X 1.0 -3 180.00 -C_1 O_2 Ga3 X 1.0 -3 180.00 -N_1 O_2 Ga3 X 1.0 -3 180.00 -O_1 O_2 Ga3 X 1.0 -3 180.00 -X Ga3 Al3 X 1.0 -3 180.00 -X Ga3 Si3 X 1.0 -3 180.00 -X Ga3 P_3 X 1.0 -3 180.00 -X Ga3 S_3 X 1.0 -3 180.00 -X Ga3 Ga3 X 1.0 -3 180.00 -X Ge3 B_3 X 1.0 -3 180.00 -B_3 B_2 Ge3 X 1.0 -3 180.00 -B_2 B_2 Ge3 X 1/2 -6 0.00 -C_34 B_2 Ge3 X 1.0 -3 180.00 -C_33 B_2 Ge3 X 1.0 -3 180.00 -C_32 B_2 Ge3 X 1.0 -3 180.00 -C_31 B_2 Ge3 X 1.0 -3 180.00 -C_3 B_2 Ge3 X 1.0 -3 180.00 -C_22 B_2 Ge3 X 1/2 -6 0.00 -C_21 B_2 Ge3 X 1/2 -6 0.00 -C_2 B_2 Ge3 X 1/2 -6 0.00 -C_R2 B_2 Ge3 X 1/2 -6 0.00 -C_R1 B_2 Ge3 X 1/2 -6 0.00 -C_R B_2 Ge3 X 1/2 -6 0.00 -N_3 B_2 Ge3 X 1.0 -3 180.00 -N_R B_2 Ge3 X 1/2 -6 0.00 -N_2 B_2 Ge3 X 1/2 -6 0.00 -O_3 B_2 Ge3 X 1.0 -3 180.00 -O_R B_2 Ge3 X 1/2 -6 0.00 -O_2 B_2 Ge3 X 1/2 -6 0.00 -Al3 B_2 Ge3 X 1.0 -3 180.00 -Si3 B_2 Ge3 X 1.0 -3 180.00 -P_3 B_2 Ge3 X 1.0 -3 180.00 -S_3 B_2 Ge3 X 1.0 -3 180.00 -Ga3 B_2 Ge3 X 1.0 -3 180.00 -Ge3 B_2 Ge3 X 1.0 -3 180.00 -As3 B_2 Ge3 X 1.0 -3 180.00 -Se3 B_2 Ge3 X 1.0 -3 180.00 -In3 B_2 Ge3 X 1.0 -3 180.00 -Sn3 B_2 Ge3 X 1.0 -3 180.00 -Sb3 B_2 Ge3 X 1.0 -3 180.00 -Te3 B_2 Ge3 X 1.0 -3 180.00 -F_ B_2 Ge3 X 1.0 -3 180.00 -Cl B_2 Ge3 X 1.0 -3 180.00 -Br B_2 Ge3 X 1.0 -3 180.00 -I_ B_2 Ge3 X 1.0 -3 180.00 -H_ B_2 Ge3 X 1.0 -3 180.00 -H___A B_2 Ge3 X 1.0 -3 180.00 -H___b B_2 Ge3 X 1.0 -3 180.00 -C_11 B_2 Ge3 X 1.0 -3 180.00 -C_1 B_2 Ge3 X 1.0 -3 180.00 -N_1 B_2 Ge3 X 1.0 -3 180.00 -O_1 B_2 Ge3 X 1.0 -3 180.00 -X Ge3 C_31 X 1.0 -3 180.00 -X Ge3 C_3 X 1.0 -3 180.00 -B_3 C_21 Ge3 X 1.0 -3 180.00 -B_2 C_21 Ge3 X 1/2 -6 0.00 -C_34 C_21 Ge3 X 1.0 -3 180.00 -C_33 C_21 Ge3 X 1.0 -3 180.00 -C_32 C_21 Ge3 X 1.0 -3 180.00 -C_31 C_21 Ge3 X 1.0 -3 180.00 -C_3 C_21 Ge3 X 1.0 -3 180.00 -C_22 C_21 Ge3 X 1/2 -6 0.00 -C_21 C_21 Ge3 X 1/2 -6 0.00 -C_2 C_21 Ge3 X 1/2 -6 0.00 -C_R2 C_21 Ge3 X 1/2 -6 0.00 -C_R1 C_21 Ge3 X 1/2 -6 0.00 -C_R C_21 Ge3 X 1/2 -6 0.00 -N_3 C_21 Ge3 X 1.0 -3 180.00 -N_R C_21 Ge3 X 1/2 -6 0.00 -N_2 C_21 Ge3 X 1/2 -6 0.00 -O_3 C_21 Ge3 X 1.0 -3 180.00 -O_R C_21 Ge3 X 1/2 -6 0.00 -O_2 C_21 Ge3 X 1/2 -6 0.00 -Al3 C_21 Ge3 X 1.0 -3 180.00 -Si3 C_21 Ge3 X 1.0 -3 180.00 -P_3 C_21 Ge3 X 1.0 -3 180.00 -S_3 C_21 Ge3 X 1.0 -3 180.00 -Ga3 C_21 Ge3 X 1.0 -3 180.00 -Ge3 C_21 Ge3 X 1.0 -3 180.00 -As3 C_21 Ge3 X 1.0 -3 180.00 -Se3 C_21 Ge3 X 1.0 -3 180.00 -In3 C_21 Ge3 X 1.0 -3 180.00 -Sn3 C_21 Ge3 X 1.0 -3 180.00 -Sb3 C_21 Ge3 X 1.0 -3 180.00 -Te3 C_21 Ge3 X 1.0 -3 180.00 -F_ C_21 Ge3 X 1.0 -3 180.00 -Cl C_21 Ge3 X 1.0 -3 180.00 -Br C_21 Ge3 X 1.0 -3 180.00 -I_ C_21 Ge3 X 1.0 -3 180.00 -H_ C_21 Ge3 X 1.0 -3 180.00 -H___A C_21 Ge3 X 1.0 -3 180.00 -H___b C_21 Ge3 X 1.0 -3 180.00 -C_11 C_21 Ge3 X 1.0 -3 180.00 -C_1 C_21 Ge3 X 1.0 -3 180.00 -N_1 C_21 Ge3 X 1.0 -3 180.00 -O_1 C_21 Ge3 X 1.0 -3 180.00 -B_3 C_2 Ge3 X 1.0 -3 180.00 -B_2 C_2 Ge3 X 1/2 -6 0.00 -C_34 C_2 Ge3 X 1.0 -3 180.00 -C_33 C_2 Ge3 X 1.0 -3 180.00 -C_32 C_2 Ge3 X 1.0 -3 180.00 -C_31 C_2 Ge3 X 1.0 -3 180.00 -C_3 C_2 Ge3 X 1.0 -3 180.00 -C_22 C_2 Ge3 X 1/2 -6 0.00 -C_21 C_2 Ge3 X 1/2 -6 0.00 -C_2 C_2 Ge3 X 1/2 -6 0.00 -C_R2 C_2 Ge3 X 1/2 -6 0.00 -C_R1 C_2 Ge3 X 1/2 -6 0.00 -C_R C_2 Ge3 X 1/2 -6 0.00 -N_3 C_2 Ge3 X 1.0 -3 180.00 -N_R C_2 Ge3 X 1/2 -6 0.00 -N_2 C_2 Ge3 X 1/2 -6 0.00 -O_3 C_2 Ge3 X 1.0 -3 180.00 -O_R C_2 Ge3 X 1/2 -6 0.00 -O_2 C_2 Ge3 X 1/2 -6 0.00 -Al3 C_2 Ge3 X 1.0 -3 180.00 -Si3 C_2 Ge3 X 1.0 -3 180.00 -P_3 C_2 Ge3 X 1.0 -3 180.00 -S_3 C_2 Ge3 X 1.0 -3 180.00 -Ga3 C_2 Ge3 X 1.0 -3 180.00 -Ge3 C_2 Ge3 X 1.0 -3 180.00 -As3 C_2 Ge3 X 1.0 -3 180.00 -Se3 C_2 Ge3 X 1.0 -3 180.00 -In3 C_2 Ge3 X 1.0 -3 180.00 -Sn3 C_2 Ge3 X 1.0 -3 180.00 -Sb3 C_2 Ge3 X 1.0 -3 180.00 -Te3 C_2 Ge3 X 1.0 -3 180.00 -F_ C_2 Ge3 X 1.0 -3 180.00 -Cl C_2 Ge3 X 1.0 -3 180.00 -Br C_2 Ge3 X 1.0 -3 180.00 -I_ C_2 Ge3 X 1.0 -3 180.00 -H_ C_2 Ge3 X 1.0 -3 180.00 -H___A C_2 Ge3 X 1.0 -3 180.00 -H___b C_2 Ge3 X 1.0 -3 180.00 -C_11 C_2 Ge3 X 1.0 -3 180.00 -C_1 C_2 Ge3 X 1.0 -3 180.00 -N_1 C_2 Ge3 X 1.0 -3 180.00 -O_1 C_2 Ge3 X 1.0 -3 180.00 -B_3 C_R1 Ge3 X 1.0 -3 180.00 -B_2 C_R1 Ge3 X 1/2 -6 0.00 -C_34 C_R1 Ge3 X 1.0 -3 180.00 -C_33 C_R1 Ge3 X 1.0 -3 180.00 -C_32 C_R1 Ge3 X 1.0 -3 180.00 -C_31 C_R1 Ge3 X 1.0 -3 180.00 -C_3 C_R1 Ge3 X 1.0 -3 180.00 -C_22 C_R1 Ge3 X 1/2 -6 0.00 -C_21 C_R1 Ge3 X 1/2 -6 0.00 -C_2 C_R1 Ge3 X 1/2 -6 0.00 -C_R2 C_R1 Ge3 X 1/2 -6 0.00 -C_R1 C_R1 Ge3 X 1/2 -6 0.00 -C_R C_R1 Ge3 X 1/2 -6 0.00 -N_3 C_R1 Ge3 X 1.0 -3 180.00 -N_R C_R1 Ge3 X 1/2 -6 0.00 -N_2 C_R1 Ge3 X 1/2 -6 0.00 -O_3 C_R1 Ge3 X 1.0 -3 180.00 -O_R C_R1 Ge3 X 1/2 -6 0.00 -O_2 C_R1 Ge3 X 1/2 -6 0.00 -Al3 C_R1 Ge3 X 1.0 -3 180.00 -Si3 C_R1 Ge3 X 1.0 -3 180.00 -P_3 C_R1 Ge3 X 1.0 -3 180.00 -S_3 C_R1 Ge3 X 1.0 -3 180.00 -Ga3 C_R1 Ge3 X 1.0 -3 180.00 -Ge3 C_R1 Ge3 X 1.0 -3 180.00 -As3 C_R1 Ge3 X 1.0 -3 180.00 -Se3 C_R1 Ge3 X 1.0 -3 180.00 -In3 C_R1 Ge3 X 1.0 -3 180.00 -Sn3 C_R1 Ge3 X 1.0 -3 180.00 -Sb3 C_R1 Ge3 X 1.0 -3 180.00 -Te3 C_R1 Ge3 X 1.0 -3 180.00 -F_ C_R1 Ge3 X 1.0 -3 180.00 -Cl C_R1 Ge3 X 1.0 -3 180.00 -Br C_R1 Ge3 X 1.0 -3 180.00 -I_ C_R1 Ge3 X 1.0 -3 180.00 -H_ C_R1 Ge3 X 1.0 -3 180.00 -H___A C_R1 Ge3 X 1.0 -3 180.00 -H___b C_R1 Ge3 X 1.0 -3 180.00 -C_11 C_R1 Ge3 X 1.0 -3 180.00 -C_1 C_R1 Ge3 X 1.0 -3 180.00 -N_1 C_R1 Ge3 X 1.0 -3 180.00 -O_1 C_R1 Ge3 X 1.0 -3 180.00 -B_3 C_R Ge3 X 1.0 -3 180.00 -B_2 C_R Ge3 X 1/2 -6 0.00 -C_34 C_R Ge3 X 1.0 -3 180.00 -C_33 C_R Ge3 X 1.0 -3 180.00 -C_32 C_R Ge3 X 1.0 -3 180.00 -C_31 C_R Ge3 X 1.0 -3 180.00 -C_3 C_R Ge3 X 1.0 -3 180.00 -C_22 C_R Ge3 X 1/2 -6 0.00 -C_21 C_R Ge3 X 1/2 -6 0.00 -C_2 C_R Ge3 X 1/2 -6 0.00 -C_R2 C_R Ge3 X 1/2 -6 0.00 -C_R1 C_R Ge3 X 1/2 -6 0.00 -C_R C_R Ge3 X 1/2 -6 0.00 -N_3 C_R Ge3 X 1.0 -3 180.00 -N_R C_R Ge3 X 1/2 -6 0.00 -N_2 C_R Ge3 X 1/2 -6 0.00 -O_3 C_R Ge3 X 1.0 -3 180.00 -O_R C_R Ge3 X 1/2 -6 0.00 -O_2 C_R Ge3 X 1/2 -6 0.00 -Al3 C_R Ge3 X 1.0 -3 180.00 -Si3 C_R Ge3 X 1.0 -3 180.00 -P_3 C_R Ge3 X 1.0 -3 180.00 -S_3 C_R Ge3 X 1.0 -3 180.00 -Ga3 C_R Ge3 X 1.0 -3 180.00 -Ge3 C_R Ge3 X 1.0 -3 180.00 -As3 C_R Ge3 X 1.0 -3 180.00 -Se3 C_R Ge3 X 1.0 -3 180.00 -In3 C_R Ge3 X 1.0 -3 180.00 -Sn3 C_R Ge3 X 1.0 -3 180.00 -Sb3 C_R Ge3 X 1.0 -3 180.00 -Te3 C_R Ge3 X 1.0 -3 180.00 -F_ C_R Ge3 X 1.0 -3 180.00 -Cl C_R Ge3 X 1.0 -3 180.00 -Br C_R Ge3 X 1.0 -3 180.00 -I_ C_R Ge3 X 1.0 -3 180.00 -H_ C_R Ge3 X 1.0 -3 180.00 -H___A C_R Ge3 X 1.0 -3 180.00 -H___b C_R Ge3 X 1.0 -3 180.00 -C_11 C_R Ge3 X 1.0 -3 180.00 -C_1 C_R Ge3 X 1.0 -3 180.00 -N_1 C_R Ge3 X 1.0 -3 180.00 -O_1 C_R Ge3 X 1.0 -3 180.00 -X Ge3 N_3 X 1.0 -3 180.00 -B_3 N_R Ge3 X 1.0 -3 180.00 -B_2 N_R Ge3 X 1/2 -6 0.00 -C_34 N_R Ge3 X 1.0 -3 180.00 -C_33 N_R Ge3 X 1.0 -3 180.00 -C_32 N_R Ge3 X 1.0 -3 180.00 -C_31 N_R Ge3 X 1.0 -3 180.00 -C_3 N_R Ge3 X 1.0 -3 180.00 -C_22 N_R Ge3 X 1/2 -6 0.00 -C_21 N_R Ge3 X 1/2 -6 0.00 -C_2 N_R Ge3 X 1/2 -6 0.00 -C_R2 N_R Ge3 X 1/2 -6 0.00 -C_R1 N_R Ge3 X 1/2 -6 0.00 -C_R N_R Ge3 X 1/2 -6 0.00 -N_3 N_R Ge3 X 1.0 -3 180.00 -N_R N_R Ge3 X 1/2 -6 0.00 -N_2 N_R Ge3 X 1/2 -6 0.00 -O_3 N_R Ge3 X 1.0 -3 180.00 -O_R N_R Ge3 X 1/2 -6 0.00 -O_2 N_R Ge3 X 1/2 -6 0.00 -Al3 N_R Ge3 X 1.0 -3 180.00 -Si3 N_R Ge3 X 1.0 -3 180.00 -P_3 N_R Ge3 X 1.0 -3 180.00 -S_3 N_R Ge3 X 1.0 -3 180.00 -Ga3 N_R Ge3 X 1.0 -3 180.00 -Ge3 N_R Ge3 X 1.0 -3 180.00 -As3 N_R Ge3 X 1.0 -3 180.00 -Se3 N_R Ge3 X 1.0 -3 180.00 -In3 N_R Ge3 X 1.0 -3 180.00 -Sn3 N_R Ge3 X 1.0 -3 180.00 -Sb3 N_R Ge3 X 1.0 -3 180.00 -Te3 N_R Ge3 X 1.0 -3 180.00 -F_ N_R Ge3 X 1.0 -3 180.00 -Cl N_R Ge3 X 1.0 -3 180.00 -Br N_R Ge3 X 1.0 -3 180.00 -I_ N_R Ge3 X 1.0 -3 180.00 -H_ N_R Ge3 X 1.0 -3 180.00 -H___A N_R Ge3 X 1.0 -3 180.00 -H___b N_R Ge3 X 1.0 -3 180.00 -C_11 N_R Ge3 X 1.0 -3 180.00 -C_1 N_R Ge3 X 1.0 -3 180.00 -N_1 N_R Ge3 X 1.0 -3 180.00 -O_1 N_R Ge3 X 1.0 -3 180.00 -B_3 N_2 Ge3 X 1.0 -3 180.00 -B_2 N_2 Ge3 X 1/2 -6 0.00 -C_34 N_2 Ge3 X 1.0 -3 180.00 -C_33 N_2 Ge3 X 1.0 -3 180.00 -C_32 N_2 Ge3 X 1.0 -3 180.00 -C_31 N_2 Ge3 X 1.0 -3 180.00 -C_3 N_2 Ge3 X 1.0 -3 180.00 -C_22 N_2 Ge3 X 1/2 -6 0.00 -C_21 N_2 Ge3 X 1/2 -6 0.00 -C_2 N_2 Ge3 X 1/2 -6 0.00 -C_R2 N_2 Ge3 X 1/2 -6 0.00 -C_R1 N_2 Ge3 X 1/2 -6 0.00 -C_R N_2 Ge3 X 1/2 -6 0.00 -N_3 N_2 Ge3 X 1.0 -3 180.00 -N_R N_2 Ge3 X 1/2 -6 0.00 -N_2 N_2 Ge3 X 1/2 -6 0.00 -O_3 N_2 Ge3 X 1.0 -3 180.00 -O_R N_2 Ge3 X 1/2 -6 0.00 -O_2 N_2 Ge3 X 1/2 -6 0.00 -Al3 N_2 Ge3 X 1.0 -3 180.00 -Si3 N_2 Ge3 X 1.0 -3 180.00 -P_3 N_2 Ge3 X 1.0 -3 180.00 -S_3 N_2 Ge3 X 1.0 -3 180.00 -Ga3 N_2 Ge3 X 1.0 -3 180.00 -Ge3 N_2 Ge3 X 1.0 -3 180.00 -As3 N_2 Ge3 X 1.0 -3 180.00 -Se3 N_2 Ge3 X 1.0 -3 180.00 -In3 N_2 Ge3 X 1.0 -3 180.00 -Sn3 N_2 Ge3 X 1.0 -3 180.00 -Sb3 N_2 Ge3 X 1.0 -3 180.00 -Te3 N_2 Ge3 X 1.0 -3 180.00 -F_ N_2 Ge3 X 1.0 -3 180.00 -Cl N_2 Ge3 X 1.0 -3 180.00 -Br N_2 Ge3 X 1.0 -3 180.00 -I_ N_2 Ge3 X 1.0 -3 180.00 -H_ N_2 Ge3 X 1.0 -3 180.00 -H___A N_2 Ge3 X 1.0 -3 180.00 -H___b N_2 Ge3 X 1.0 -3 180.00 -C_11 N_2 Ge3 X 1.0 -3 180.00 -C_1 N_2 Ge3 X 1.0 -3 180.00 -N_1 N_2 Ge3 X 1.0 -3 180.00 -O_1 N_2 Ge3 X 1.0 -3 180.00 -X Ge3 O_3 X 1.0 -3 180.00 -B_3 O_R Ge3 X 1.0 -3 180.00 -B_2 O_R Ge3 X 1/2 -6 0.00 -C_34 O_R Ge3 X 1.0 -3 180.00 -C_33 O_R Ge3 X 1.0 -3 180.00 -C_32 O_R Ge3 X 1.0 -3 180.00 -C_31 O_R Ge3 X 1.0 -3 180.00 -C_3 O_R Ge3 X 1.0 -3 180.00 -C_22 O_R Ge3 X 1/2 -6 0.00 -C_21 O_R Ge3 X 1/2 -6 0.00 -C_2 O_R Ge3 X 1/2 -6 0.00 -C_R2 O_R Ge3 X 1/2 -6 0.00 -C_R1 O_R Ge3 X 1/2 -6 0.00 -C_R O_R Ge3 X 1/2 -6 0.00 -N_3 O_R Ge3 X 1.0 -3 180.00 -N_R O_R Ge3 X 1/2 -6 0.00 -N_2 O_R Ge3 X 1/2 -6 0.00 -O_3 O_R Ge3 X 1.0 -3 180.00 -O_R O_R Ge3 X 1/2 -6 0.00 -O_2 O_R Ge3 X 1/2 -6 0.00 -Al3 O_R Ge3 X 1.0 -3 180.00 -Si3 O_R Ge3 X 1.0 -3 180.00 -P_3 O_R Ge3 X 1.0 -3 180.00 -S_3 O_R Ge3 X 1.0 -3 180.00 -Ga3 O_R Ge3 X 1.0 -3 180.00 -Ge3 O_R Ge3 X 1.0 -3 180.00 -As3 O_R Ge3 X 1.0 -3 180.00 -Se3 O_R Ge3 X 1.0 -3 180.00 -In3 O_R Ge3 X 1.0 -3 180.00 -Sn3 O_R Ge3 X 1.0 -3 180.00 -Sb3 O_R Ge3 X 1.0 -3 180.00 -Te3 O_R Ge3 X 1.0 -3 180.00 -F_ O_R Ge3 X 1.0 -3 180.00 -Cl O_R Ge3 X 1.0 -3 180.00 -Br O_R Ge3 X 1.0 -3 180.00 -I_ O_R Ge3 X 1.0 -3 180.00 -H_ O_R Ge3 X 1.0 -3 180.00 -H___A O_R Ge3 X 1.0 -3 180.00 -H___b O_R Ge3 X 1.0 -3 180.00 -C_11 O_R Ge3 X 1.0 -3 180.00 -C_1 O_R Ge3 X 1.0 -3 180.00 -N_1 O_R Ge3 X 1.0 -3 180.00 -O_1 O_R Ge3 X 1.0 -3 180.00 -B_3 O_2 Ge3 X 1.0 -3 180.00 -B_2 O_2 Ge3 X 1/2 -6 0.00 -C_34 O_2 Ge3 X 1.0 -3 180.00 -C_33 O_2 Ge3 X 1.0 -3 180.00 -C_32 O_2 Ge3 X 1.0 -3 180.00 -C_31 O_2 Ge3 X 1.0 -3 180.00 -C_3 O_2 Ge3 X 1.0 -3 180.00 -C_22 O_2 Ge3 X 1/2 -6 0.00 -C_21 O_2 Ge3 X 1/2 -6 0.00 -C_2 O_2 Ge3 X 1/2 -6 0.00 -C_R2 O_2 Ge3 X 1/2 -6 0.00 -C_R1 O_2 Ge3 X 1/2 -6 0.00 -C_R O_2 Ge3 X 1/2 -6 0.00 -N_3 O_2 Ge3 X 1.0 -3 180.00 -N_R O_2 Ge3 X 1/2 -6 0.00 -N_2 O_2 Ge3 X 1/2 -6 0.00 -O_3 O_2 Ge3 X 1.0 -3 180.00 -O_R O_2 Ge3 X 1/2 -6 0.00 -O_2 O_2 Ge3 X 1/2 -6 0.00 -Al3 O_2 Ge3 X 1.0 -3 180.00 -Si3 O_2 Ge3 X 1.0 -3 180.00 -P_3 O_2 Ge3 X 1.0 -3 180.00 -S_3 O_2 Ge3 X 1.0 -3 180.00 -Ga3 O_2 Ge3 X 1.0 -3 180.00 -Ge3 O_2 Ge3 X 1.0 -3 180.00 -As3 O_2 Ge3 X 1.0 -3 180.00 -Se3 O_2 Ge3 X 1.0 -3 180.00 -In3 O_2 Ge3 X 1.0 -3 180.00 -Sn3 O_2 Ge3 X 1.0 -3 180.00 -Sb3 O_2 Ge3 X 1.0 -3 180.00 -Te3 O_2 Ge3 X 1.0 -3 180.00 -F_ O_2 Ge3 X 1.0 -3 180.00 -Cl O_2 Ge3 X 1.0 -3 180.00 -Br O_2 Ge3 X 1.0 -3 180.00 -I_ O_2 Ge3 X 1.0 -3 180.00 -H_ O_2 Ge3 X 1.0 -3 180.00 -H___A O_2 Ge3 X 1.0 -3 180.00 -H___b O_2 Ge3 X 1.0 -3 180.00 -C_11 O_2 Ge3 X 1.0 -3 180.00 -C_1 O_2 Ge3 X 1.0 -3 180.00 -N_1 O_2 Ge3 X 1.0 -3 180.00 -O_1 O_2 Ge3 X 1.0 -3 180.00 -X Ge3 Al3 X 1.0 -3 180.00 -X Ge3 Si3 X 1.0 -3 180.00 -X Ge3 P_3 X 1.0 -3 180.00 -X Ge3 S_3 X 1.0 -3 180.00 -X Ge3 Ga3 X 1.0 -3 180.00 -X Ge3 Ge3 X 1.0 -3 180.00 -X As3 B_3 X 1.0 -3 180.00 -B_3 B_2 As3 X 1.0 -3 180.00 -B_2 B_2 As3 X 1/2 -6 0.00 -C_34 B_2 As3 X 1.0 -3 180.00 -C_33 B_2 As3 X 1.0 -3 180.00 -C_32 B_2 As3 X 1.0 -3 180.00 -C_31 B_2 As3 X 1.0 -3 180.00 -C_3 B_2 As3 X 1.0 -3 180.00 -C_22 B_2 As3 X 1/2 -6 0.00 -C_21 B_2 As3 X 1/2 -6 0.00 -C_2 B_2 As3 X 1/2 -6 0.00 -C_R2 B_2 As3 X 1/2 -6 0.00 -C_R1 B_2 As3 X 1/2 -6 0.00 -C_R B_2 As3 X 1/2 -6 0.00 -N_3 B_2 As3 X 1.0 -3 180.00 -N_R B_2 As3 X 1/2 -6 0.00 -N_2 B_2 As3 X 1/2 -6 0.00 -O_3 B_2 As3 X 1.0 -3 180.00 -O_R B_2 As3 X 1/2 -6 0.00 -O_2 B_2 As3 X 1/2 -6 0.00 -Al3 B_2 As3 X 1.0 -3 180.00 -Si3 B_2 As3 X 1.0 -3 180.00 -P_3 B_2 As3 X 1.0 -3 180.00 -S_3 B_2 As3 X 1.0 -3 180.00 -Ga3 B_2 As3 X 1.0 -3 180.00 -Ge3 B_2 As3 X 1.0 -3 180.00 -As3 B_2 As3 X 1.0 -3 180.00 -Se3 B_2 As3 X 1.0 -3 180.00 -In3 B_2 As3 X 1.0 -3 180.00 -Sn3 B_2 As3 X 1.0 -3 180.00 -Sb3 B_2 As3 X 1.0 -3 180.00 -Te3 B_2 As3 X 1.0 -3 180.00 -F_ B_2 As3 X 1.0 -3 180.00 -Cl B_2 As3 X 1.0 -3 180.00 -Br B_2 As3 X 1.0 -3 180.00 -I_ B_2 As3 X 1.0 -3 180.00 -H_ B_2 As3 X 1.0 -3 180.00 -H___A B_2 As3 X 1.0 -3 180.00 -H___b B_2 As3 X 1.0 -3 180.00 -C_11 B_2 As3 X 1.0 -3 180.00 -C_1 B_2 As3 X 1.0 -3 180.00 -N_1 B_2 As3 X 1.0 -3 180.00 -O_1 B_2 As3 X 1.0 -3 180.00 -X As3 C_31 X 1.0 -3 180.00 -X As3 C_3 X 1.0 -3 180.00 -B_3 C_21 As3 X 1.0 -3 180.00 -B_2 C_21 As3 X 1/2 -6 0.00 -C_34 C_21 As3 X 1.0 -3 180.00 -C_33 C_21 As3 X 1.0 -3 180.00 -C_32 C_21 As3 X 1.0 -3 180.00 -C_31 C_21 As3 X 1.0 -3 180.00 -C_3 C_21 As3 X 1.0 -3 180.00 -C_22 C_21 As3 X 1/2 -6 0.00 -C_21 C_21 As3 X 1/2 -6 0.00 -C_2 C_21 As3 X 1/2 -6 0.00 -C_R2 C_21 As3 X 1/2 -6 0.00 -C_R1 C_21 As3 X 1/2 -6 0.00 -C_R C_21 As3 X 1/2 -6 0.00 -N_3 C_21 As3 X 1.0 -3 180.00 -N_R C_21 As3 X 1/2 -6 0.00 -N_2 C_21 As3 X 1/2 -6 0.00 -O_3 C_21 As3 X 1.0 -3 180.00 -O_R C_21 As3 X 1/2 -6 0.00 -O_2 C_21 As3 X 1/2 -6 0.00 -Al3 C_21 As3 X 1.0 -3 180.00 -Si3 C_21 As3 X 1.0 -3 180.00 -P_3 C_21 As3 X 1.0 -3 180.00 -S_3 C_21 As3 X 1.0 -3 180.00 -Ga3 C_21 As3 X 1.0 -3 180.00 -Ge3 C_21 As3 X 1.0 -3 180.00 -As3 C_21 As3 X 1.0 -3 180.00 -Se3 C_21 As3 X 1.0 -3 180.00 -In3 C_21 As3 X 1.0 -3 180.00 -Sn3 C_21 As3 X 1.0 -3 180.00 -Sb3 C_21 As3 X 1.0 -3 180.00 -Te3 C_21 As3 X 1.0 -3 180.00 -F_ C_21 As3 X 1.0 -3 180.00 -Cl C_21 As3 X 1.0 -3 180.00 -Br C_21 As3 X 1.0 -3 180.00 -I_ C_21 As3 X 1.0 -3 180.00 -H_ C_21 As3 X 1.0 -3 180.00 -H___A C_21 As3 X 1.0 -3 180.00 -H___b C_21 As3 X 1.0 -3 180.00 -C_11 C_21 As3 X 1.0 -3 180.00 -C_1 C_21 As3 X 1.0 -3 180.00 -N_1 C_21 As3 X 1.0 -3 180.00 -O_1 C_21 As3 X 1.0 -3 180.00 -B_3 C_2 As3 X 1.0 -3 180.00 -B_2 C_2 As3 X 1/2 -6 0.00 -C_34 C_2 As3 X 1.0 -3 180.00 -C_33 C_2 As3 X 1.0 -3 180.00 -C_32 C_2 As3 X 1.0 -3 180.00 -C_31 C_2 As3 X 1.0 -3 180.00 -C_3 C_2 As3 X 1.0 -3 180.00 -C_22 C_2 As3 X 1/2 -6 0.00 -C_21 C_2 As3 X 1/2 -6 0.00 -C_2 C_2 As3 X 1/2 -6 0.00 -C_R2 C_2 As3 X 1/2 -6 0.00 -C_R1 C_2 As3 X 1/2 -6 0.00 -C_R C_2 As3 X 1/2 -6 0.00 -N_3 C_2 As3 X 1.0 -3 180.00 -N_R C_2 As3 X 1/2 -6 0.00 -N_2 C_2 As3 X 1/2 -6 0.00 -O_3 C_2 As3 X 1.0 -3 180.00 -O_R C_2 As3 X 1/2 -6 0.00 -O_2 C_2 As3 X 1/2 -6 0.00 -Al3 C_2 As3 X 1.0 -3 180.00 -Si3 C_2 As3 X 1.0 -3 180.00 -P_3 C_2 As3 X 1.0 -3 180.00 -S_3 C_2 As3 X 1.0 -3 180.00 -Ga3 C_2 As3 X 1.0 -3 180.00 -Ge3 C_2 As3 X 1.0 -3 180.00 -As3 C_2 As3 X 1.0 -3 180.00 -Se3 C_2 As3 X 1.0 -3 180.00 -In3 C_2 As3 X 1.0 -3 180.00 -Sn3 C_2 As3 X 1.0 -3 180.00 -Sb3 C_2 As3 X 1.0 -3 180.00 -Te3 C_2 As3 X 1.0 -3 180.00 -F_ C_2 As3 X 1.0 -3 180.00 -Cl C_2 As3 X 1.0 -3 180.00 -Br C_2 As3 X 1.0 -3 180.00 -I_ C_2 As3 X 1.0 -3 180.00 -H_ C_2 As3 X 1.0 -3 180.00 -H___A C_2 As3 X 1.0 -3 180.00 -H___b C_2 As3 X 1.0 -3 180.00 -C_11 C_2 As3 X 1.0 -3 180.00 -C_1 C_2 As3 X 1.0 -3 180.00 -N_1 C_2 As3 X 1.0 -3 180.00 -O_1 C_2 As3 X 1.0 -3 180.00 -B_3 C_R1 As3 X 1.0 -3 180.00 -B_2 C_R1 As3 X 1/2 -6 0.00 -C_34 C_R1 As3 X 1.0 -3 180.00 -C_33 C_R1 As3 X 1.0 -3 180.00 -C_32 C_R1 As3 X 1.0 -3 180.00 -C_31 C_R1 As3 X 1.0 -3 180.00 -C_3 C_R1 As3 X 1.0 -3 180.00 -C_22 C_R1 As3 X 1/2 -6 0.00 -C_21 C_R1 As3 X 1/2 -6 0.00 -C_2 C_R1 As3 X 1/2 -6 0.00 -C_R2 C_R1 As3 X 1/2 -6 0.00 -C_R1 C_R1 As3 X 1/2 -6 0.00 -C_R C_R1 As3 X 1/2 -6 0.00 -N_3 C_R1 As3 X 1.0 -3 180.00 -N_R C_R1 As3 X 1/2 -6 0.00 -N_2 C_R1 As3 X 1/2 -6 0.00 -O_3 C_R1 As3 X 1.0 -3 180.00 -O_R C_R1 As3 X 1/2 -6 0.00 -O_2 C_R1 As3 X 1/2 -6 0.00 -Al3 C_R1 As3 X 1.0 -3 180.00 -Si3 C_R1 As3 X 1.0 -3 180.00 -P_3 C_R1 As3 X 1.0 -3 180.00 -S_3 C_R1 As3 X 1.0 -3 180.00 -Ga3 C_R1 As3 X 1.0 -3 180.00 -Ge3 C_R1 As3 X 1.0 -3 180.00 -As3 C_R1 As3 X 1.0 -3 180.00 -Se3 C_R1 As3 X 1.0 -3 180.00 -In3 C_R1 As3 X 1.0 -3 180.00 -Sn3 C_R1 As3 X 1.0 -3 180.00 -Sb3 C_R1 As3 X 1.0 -3 180.00 -Te3 C_R1 As3 X 1.0 -3 180.00 -F_ C_R1 As3 X 1.0 -3 180.00 -Cl C_R1 As3 X 1.0 -3 180.00 -Br C_R1 As3 X 1.0 -3 180.00 -I_ C_R1 As3 X 1.0 -3 180.00 -H_ C_R1 As3 X 1.0 -3 180.00 -H___A C_R1 As3 X 1.0 -3 180.00 -H___b C_R1 As3 X 1.0 -3 180.00 -C_11 C_R1 As3 X 1.0 -3 180.00 -C_1 C_R1 As3 X 1.0 -3 180.00 -N_1 C_R1 As3 X 1.0 -3 180.00 -O_1 C_R1 As3 X 1.0 -3 180.00 -B_3 C_R As3 X 1.0 -3 180.00 -B_2 C_R As3 X 1/2 -6 0.00 -C_34 C_R As3 X 1.0 -3 180.00 -C_33 C_R As3 X 1.0 -3 180.00 -C_32 C_R As3 X 1.0 -3 180.00 -C_31 C_R As3 X 1.0 -3 180.00 -C_3 C_R As3 X 1.0 -3 180.00 -C_22 C_R As3 X 1/2 -6 0.00 -C_21 C_R As3 X 1/2 -6 0.00 -C_2 C_R As3 X 1/2 -6 0.00 -C_R2 C_R As3 X 1/2 -6 0.00 -C_R1 C_R As3 X 1/2 -6 0.00 -C_R C_R As3 X 1/2 -6 0.00 -N_3 C_R As3 X 1.0 -3 180.00 -N_R C_R As3 X 1/2 -6 0.00 -N_2 C_R As3 X 1/2 -6 0.00 -O_3 C_R As3 X 1.0 -3 180.00 -O_R C_R As3 X 1/2 -6 0.00 -O_2 C_R As3 X 1/2 -6 0.00 -Al3 C_R As3 X 1.0 -3 180.00 -Si3 C_R As3 X 1.0 -3 180.00 -P_3 C_R As3 X 1.0 -3 180.00 -S_3 C_R As3 X 1.0 -3 180.00 -Ga3 C_R As3 X 1.0 -3 180.00 -Ge3 C_R As3 X 1.0 -3 180.00 -As3 C_R As3 X 1.0 -3 180.00 -Se3 C_R As3 X 1.0 -3 180.00 -In3 C_R As3 X 1.0 -3 180.00 -Sn3 C_R As3 X 1.0 -3 180.00 -Sb3 C_R As3 X 1.0 -3 180.00 -Te3 C_R As3 X 1.0 -3 180.00 -F_ C_R As3 X 1.0 -3 180.00 -Cl C_R As3 X 1.0 -3 180.00 -Br C_R As3 X 1.0 -3 180.00 -I_ C_R As3 X 1.0 -3 180.00 -H_ C_R As3 X 1.0 -3 180.00 -H___A C_R As3 X 1.0 -3 180.00 -H___b C_R As3 X 1.0 -3 180.00 -C_11 C_R As3 X 1.0 -3 180.00 -C_1 C_R As3 X 1.0 -3 180.00 -N_1 C_R As3 X 1.0 -3 180.00 -O_1 C_R As3 X 1.0 -3 180.00 -X As3 N_3 X 1.0 -3 180.00 -B_3 N_R As3 X 1.0 -3 180.00 -B_2 N_R As3 X 1/2 -6 0.00 -C_34 N_R As3 X 1.0 -3 180.00 -C_33 N_R As3 X 1.0 -3 180.00 -C_32 N_R As3 X 1.0 -3 180.00 -C_31 N_R As3 X 1.0 -3 180.00 -C_3 N_R As3 X 1.0 -3 180.00 -C_22 N_R As3 X 1/2 -6 0.00 -C_21 N_R As3 X 1/2 -6 0.00 -C_2 N_R As3 X 1/2 -6 0.00 -C_R2 N_R As3 X 1/2 -6 0.00 -C_R1 N_R As3 X 1/2 -6 0.00 -C_R N_R As3 X 1/2 -6 0.00 -N_3 N_R As3 X 1.0 -3 180.00 -N_R N_R As3 X 1/2 -6 0.00 -N_2 N_R As3 X 1/2 -6 0.00 -O_3 N_R As3 X 1.0 -3 180.00 -O_R N_R As3 X 1/2 -6 0.00 -O_2 N_R As3 X 1/2 -6 0.00 -Al3 N_R As3 X 1.0 -3 180.00 -Si3 N_R As3 X 1.0 -3 180.00 -P_3 N_R As3 X 1.0 -3 180.00 -S_3 N_R As3 X 1.0 -3 180.00 -Ga3 N_R As3 X 1.0 -3 180.00 -Ge3 N_R As3 X 1.0 -3 180.00 -As3 N_R As3 X 1.0 -3 180.00 -Se3 N_R As3 X 1.0 -3 180.00 -In3 N_R As3 X 1.0 -3 180.00 -Sn3 N_R As3 X 1.0 -3 180.00 -Sb3 N_R As3 X 1.0 -3 180.00 -Te3 N_R As3 X 1.0 -3 180.00 -F_ N_R As3 X 1.0 -3 180.00 -Cl N_R As3 X 1.0 -3 180.00 -Br N_R As3 X 1.0 -3 180.00 -I_ N_R As3 X 1.0 -3 180.00 -H_ N_R As3 X 1.0 -3 180.00 -H___A N_R As3 X 1.0 -3 180.00 -H___b N_R As3 X 1.0 -3 180.00 -C_11 N_R As3 X 1.0 -3 180.00 -C_1 N_R As3 X 1.0 -3 180.00 -N_1 N_R As3 X 1.0 -3 180.00 -O_1 N_R As3 X 1.0 -3 180.00 -B_3 N_2 As3 X 1.0 -3 180.00 -B_2 N_2 As3 X 1/2 -6 0.00 -C_34 N_2 As3 X 1.0 -3 180.00 -C_33 N_2 As3 X 1.0 -3 180.00 -C_32 N_2 As3 X 1.0 -3 180.00 -C_31 N_2 As3 X 1.0 -3 180.00 -C_3 N_2 As3 X 1.0 -3 180.00 -C_22 N_2 As3 X 1/2 -6 0.00 -C_21 N_2 As3 X 1/2 -6 0.00 -C_2 N_2 As3 X 1/2 -6 0.00 -C_R2 N_2 As3 X 1/2 -6 0.00 -C_R1 N_2 As3 X 1/2 -6 0.00 -C_R N_2 As3 X 1/2 -6 0.00 -N_3 N_2 As3 X 1.0 -3 180.00 -N_R N_2 As3 X 1/2 -6 0.00 -N_2 N_2 As3 X 1/2 -6 0.00 -O_3 N_2 As3 X 1.0 -3 180.00 -O_R N_2 As3 X 1/2 -6 0.00 -O_2 N_2 As3 X 1/2 -6 0.00 -Al3 N_2 As3 X 1.0 -3 180.00 -Si3 N_2 As3 X 1.0 -3 180.00 -P_3 N_2 As3 X 1.0 -3 180.00 -S_3 N_2 As3 X 1.0 -3 180.00 -Ga3 N_2 As3 X 1.0 -3 180.00 -Ge3 N_2 As3 X 1.0 -3 180.00 -As3 N_2 As3 X 1.0 -3 180.00 -Se3 N_2 As3 X 1.0 -3 180.00 -In3 N_2 As3 X 1.0 -3 180.00 -Sn3 N_2 As3 X 1.0 -3 180.00 -Sb3 N_2 As3 X 1.0 -3 180.00 -Te3 N_2 As3 X 1.0 -3 180.00 -F_ N_2 As3 X 1.0 -3 180.00 -Cl N_2 As3 X 1.0 -3 180.00 -Br N_2 As3 X 1.0 -3 180.00 -I_ N_2 As3 X 1.0 -3 180.00 -H_ N_2 As3 X 1.0 -3 180.00 -H___A N_2 As3 X 1.0 -3 180.00 -H___b N_2 As3 X 1.0 -3 180.00 -C_11 N_2 As3 X 1.0 -3 180.00 -C_1 N_2 As3 X 1.0 -3 180.00 -N_1 N_2 As3 X 1.0 -3 180.00 -O_1 N_2 As3 X 1.0 -3 180.00 -X As3 O_3 X 1.0 -3 180.00 -B_3 O_R As3 X 1.0 -3 180.00 -B_2 O_R As3 X 1/2 -6 0.00 -C_34 O_R As3 X 1.0 -3 180.00 -C_33 O_R As3 X 1.0 -3 180.00 -C_32 O_R As3 X 1.0 -3 180.00 -C_31 O_R As3 X 1.0 -3 180.00 -C_3 O_R As3 X 1.0 -3 180.00 -C_22 O_R As3 X 1/2 -6 0.00 -C_21 O_R As3 X 1/2 -6 0.00 -C_2 O_R As3 X 1/2 -6 0.00 -C_R2 O_R As3 X 1/2 -6 0.00 -C_R1 O_R As3 X 1/2 -6 0.00 -C_R O_R As3 X 1/2 -6 0.00 -N_3 O_R As3 X 1.0 -3 180.00 -N_R O_R As3 X 1/2 -6 0.00 -N_2 O_R As3 X 1/2 -6 0.00 -O_3 O_R As3 X 1.0 -3 180.00 -O_R O_R As3 X 1/2 -6 0.00 -O_2 O_R As3 X 1/2 -6 0.00 -Al3 O_R As3 X 1.0 -3 180.00 -Si3 O_R As3 X 1.0 -3 180.00 -P_3 O_R As3 X 1.0 -3 180.00 -S_3 O_R As3 X 1.0 -3 180.00 -Ga3 O_R As3 X 1.0 -3 180.00 -Ge3 O_R As3 X 1.0 -3 180.00 -As3 O_R As3 X 1.0 -3 180.00 -Se3 O_R As3 X 1.0 -3 180.00 -In3 O_R As3 X 1.0 -3 180.00 -Sn3 O_R As3 X 1.0 -3 180.00 -Sb3 O_R As3 X 1.0 -3 180.00 -Te3 O_R As3 X 1.0 -3 180.00 -F_ O_R As3 X 1.0 -3 180.00 -Cl O_R As3 X 1.0 -3 180.00 -Br O_R As3 X 1.0 -3 180.00 -I_ O_R As3 X 1.0 -3 180.00 -H_ O_R As3 X 1.0 -3 180.00 -H___A O_R As3 X 1.0 -3 180.00 -H___b O_R As3 X 1.0 -3 180.00 -C_11 O_R As3 X 1.0 -3 180.00 -C_1 O_R As3 X 1.0 -3 180.00 -N_1 O_R As3 X 1.0 -3 180.00 -O_1 O_R As3 X 1.0 -3 180.00 -B_3 O_2 As3 X 1.0 -3 180.00 -B_2 O_2 As3 X 1/2 -6 0.00 -C_34 O_2 As3 X 1.0 -3 180.00 -C_33 O_2 As3 X 1.0 -3 180.00 -C_32 O_2 As3 X 1.0 -3 180.00 -C_31 O_2 As3 X 1.0 -3 180.00 -C_3 O_2 As3 X 1.0 -3 180.00 -C_22 O_2 As3 X 1/2 -6 0.00 -C_21 O_2 As3 X 1/2 -6 0.00 -C_2 O_2 As3 X 1/2 -6 0.00 -C_R2 O_2 As3 X 1/2 -6 0.00 -C_R1 O_2 As3 X 1/2 -6 0.00 -C_R O_2 As3 X 1/2 -6 0.00 -N_3 O_2 As3 X 1.0 -3 180.00 -N_R O_2 As3 X 1/2 -6 0.00 -N_2 O_2 As3 X 1/2 -6 0.00 -O_3 O_2 As3 X 1.0 -3 180.00 -O_R O_2 As3 X 1/2 -6 0.00 -O_2 O_2 As3 X 1/2 -6 0.00 -Al3 O_2 As3 X 1.0 -3 180.00 -Si3 O_2 As3 X 1.0 -3 180.00 -P_3 O_2 As3 X 1.0 -3 180.00 -S_3 O_2 As3 X 1.0 -3 180.00 -Ga3 O_2 As3 X 1.0 -3 180.00 -Ge3 O_2 As3 X 1.0 -3 180.00 -As3 O_2 As3 X 1.0 -3 180.00 -Se3 O_2 As3 X 1.0 -3 180.00 -In3 O_2 As3 X 1.0 -3 180.00 -Sn3 O_2 As3 X 1.0 -3 180.00 -Sb3 O_2 As3 X 1.0 -3 180.00 -Te3 O_2 As3 X 1.0 -3 180.00 -F_ O_2 As3 X 1.0 -3 180.00 -Cl O_2 As3 X 1.0 -3 180.00 -Br O_2 As3 X 1.0 -3 180.00 -I_ O_2 As3 X 1.0 -3 180.00 -H_ O_2 As3 X 1.0 -3 180.00 -H___A O_2 As3 X 1.0 -3 180.00 -H___b O_2 As3 X 1.0 -3 180.00 -C_11 O_2 As3 X 1.0 -3 180.00 -C_1 O_2 As3 X 1.0 -3 180.00 -N_1 O_2 As3 X 1.0 -3 180.00 -O_1 O_2 As3 X 1.0 -3 180.00 -X As3 Al3 X 1.0 -3 180.00 -X As3 Si3 X 1.0 -3 180.00 -X As3 P_3 X 1.0 -3 180.00 -X As3 S_3 X 1.0 -3 180.00 -X As3 Ga3 X 1.0 -3 180.00 -X As3 Ge3 X 1.0 -3 180.00 -X As3 As3 X 1.0 -3 180.00 -X Se3 B_3 X 1.0 -3 180.00 -X Se3 B_2 X 1.0 -2 0.00 -X Se3 C_31 X 1.0 -3 180.00 -X Se3 C_3 X 1.0 -3 180.00 -X Se3 C_21 X 1.0 -2 0.00 -X Se3 C_2 X 1.0 -2 0.00 -X Se3 C_R1 X 1.0 -2 0.00 -X Se3 C_R X 1.0 -2 0.00 -X Se3 N_3 X 1.0 -3 180.00 -X Se3 N_R X 1.0 -2 0.00 -X Se3 N_2 X 1.0 -2 0.00 -X Se3 O_3 X 1.0 -2 0.00 -X Se3 O_R X 1.0 -2 0.00 -X Se3 O_2 X 1.0 -2 0.00 -X Se3 Al3 X 1.0 -3 180.00 -X Se3 Si3 X 1.0 -3 180.00 -X Se3 P_3 X 1.0 -3 180.00 -X Se3 S_3 X 1.0 -2 0.00 -X Se3 Ga3 X 1.0 -3 180.00 -X Se3 Ge3 X 1.0 -3 180.00 -X Se3 As3 X 1.0 -3 180.00 -X Se3 Se3 X 1.0 -2 0.00 -X In3 B_3 X 1.0 -3 180.00 -B_3 B_2 In3 X 1.0 -3 180.00 -B_2 B_2 In3 X 1/2 -6 0.00 -C_34 B_2 In3 X 1.0 -3 180.00 -C_33 B_2 In3 X 1.0 -3 180.00 -C_32 B_2 In3 X 1.0 -3 180.00 -C_31 B_2 In3 X 1.0 -3 180.00 -C_3 B_2 In3 X 1.0 -3 180.00 -C_22 B_2 In3 X 1/2 -6 0.00 -C_21 B_2 In3 X 1/2 -6 0.00 -C_2 B_2 In3 X 1/2 -6 0.00 -C_R2 B_2 In3 X 1/2 -6 0.00 -C_R1 B_2 In3 X 1/2 -6 0.00 -C_R B_2 In3 X 1/2 -6 0.00 -N_3 B_2 In3 X 1.0 -3 180.00 -N_R B_2 In3 X 1/2 -6 0.00 -N_2 B_2 In3 X 1/2 -6 0.00 -O_3 B_2 In3 X 1.0 -3 180.00 -O_R B_2 In3 X 1/2 -6 0.00 -O_2 B_2 In3 X 1/2 -6 0.00 -Al3 B_2 In3 X 1.0 -3 180.00 -Si3 B_2 In3 X 1.0 -3 180.00 -P_3 B_2 In3 X 1.0 -3 180.00 -S_3 B_2 In3 X 1.0 -3 180.00 -Ga3 B_2 In3 X 1.0 -3 180.00 -Ge3 B_2 In3 X 1.0 -3 180.00 -As3 B_2 In3 X 1.0 -3 180.00 -Se3 B_2 In3 X 1.0 -3 180.00 -In3 B_2 In3 X 1.0 -3 180.00 -Sn3 B_2 In3 X 1.0 -3 180.00 -Sb3 B_2 In3 X 1.0 -3 180.00 -Te3 B_2 In3 X 1.0 -3 180.00 -F_ B_2 In3 X 1.0 -3 180.00 -Cl B_2 In3 X 1.0 -3 180.00 -Br B_2 In3 X 1.0 -3 180.00 -I_ B_2 In3 X 1.0 -3 180.00 -H_ B_2 In3 X 1.0 -3 180.00 -H___A B_2 In3 X 1.0 -3 180.00 -H___b B_2 In3 X 1.0 -3 180.00 -C_11 B_2 In3 X 1.0 -3 180.00 -C_1 B_2 In3 X 1.0 -3 180.00 -N_1 B_2 In3 X 1.0 -3 180.00 -O_1 B_2 In3 X 1.0 -3 180.00 -X In3 C_31 X 1.0 -3 180.00 -X In3 C_3 X 1.0 -3 180.00 -B_3 C_21 In3 X 1.0 -3 180.00 -B_2 C_21 In3 X 1/2 -6 0.00 -C_34 C_21 In3 X 1.0 -3 180.00 -C_33 C_21 In3 X 1.0 -3 180.00 -C_32 C_21 In3 X 1.0 -3 180.00 -C_31 C_21 In3 X 1.0 -3 180.00 -C_3 C_21 In3 X 1.0 -3 180.00 -C_22 C_21 In3 X 1/2 -6 0.00 -C_21 C_21 In3 X 1/2 -6 0.00 -C_2 C_21 In3 X 1/2 -6 0.00 -C_R2 C_21 In3 X 1/2 -6 0.00 -C_R1 C_21 In3 X 1/2 -6 0.00 -C_R C_21 In3 X 1/2 -6 0.00 -N_3 C_21 In3 X 1.0 -3 180.00 -N_R C_21 In3 X 1/2 -6 0.00 -N_2 C_21 In3 X 1/2 -6 0.00 -O_3 C_21 In3 X 1.0 -3 180.00 -O_R C_21 In3 X 1/2 -6 0.00 -O_2 C_21 In3 X 1/2 -6 0.00 -Al3 C_21 In3 X 1.0 -3 180.00 -Si3 C_21 In3 X 1.0 -3 180.00 -P_3 C_21 In3 X 1.0 -3 180.00 -S_3 C_21 In3 X 1.0 -3 180.00 -Ga3 C_21 In3 X 1.0 -3 180.00 -Ge3 C_21 In3 X 1.0 -3 180.00 -As3 C_21 In3 X 1.0 -3 180.00 -Se3 C_21 In3 X 1.0 -3 180.00 -In3 C_21 In3 X 1.0 -3 180.00 -Sn3 C_21 In3 X 1.0 -3 180.00 -Sb3 C_21 In3 X 1.0 -3 180.00 -Te3 C_21 In3 X 1.0 -3 180.00 -F_ C_21 In3 X 1.0 -3 180.00 -Cl C_21 In3 X 1.0 -3 180.00 -Br C_21 In3 X 1.0 -3 180.00 -I_ C_21 In3 X 1.0 -3 180.00 -H_ C_21 In3 X 1.0 -3 180.00 -H___A C_21 In3 X 1.0 -3 180.00 -H___b C_21 In3 X 1.0 -3 180.00 -C_11 C_21 In3 X 1.0 -3 180.00 -C_1 C_21 In3 X 1.0 -3 180.00 -N_1 C_21 In3 X 1.0 -3 180.00 -O_1 C_21 In3 X 1.0 -3 180.00 -B_3 C_2 In3 X 1.0 -3 180.00 -B_2 C_2 In3 X 1/2 -6 0.00 -C_34 C_2 In3 X 1.0 -3 180.00 -C_33 C_2 In3 X 1.0 -3 180.00 -C_32 C_2 In3 X 1.0 -3 180.00 -C_31 C_2 In3 X 1.0 -3 180.00 -C_3 C_2 In3 X 1.0 -3 180.00 -C_22 C_2 In3 X 1/2 -6 0.00 -C_21 C_2 In3 X 1/2 -6 0.00 -C_2 C_2 In3 X 1/2 -6 0.00 -C_R2 C_2 In3 X 1/2 -6 0.00 -C_R1 C_2 In3 X 1/2 -6 0.00 -C_R C_2 In3 X 1/2 -6 0.00 -N_3 C_2 In3 X 1.0 -3 180.00 -N_R C_2 In3 X 1/2 -6 0.00 -N_2 C_2 In3 X 1/2 -6 0.00 -O_3 C_2 In3 X 1.0 -3 180.00 -O_R C_2 In3 X 1/2 -6 0.00 -O_2 C_2 In3 X 1/2 -6 0.00 -Al3 C_2 In3 X 1.0 -3 180.00 -Si3 C_2 In3 X 1.0 -3 180.00 -P_3 C_2 In3 X 1.0 -3 180.00 -S_3 C_2 In3 X 1.0 -3 180.00 -Ga3 C_2 In3 X 1.0 -3 180.00 -Ge3 C_2 In3 X 1.0 -3 180.00 -As3 C_2 In3 X 1.0 -3 180.00 -Se3 C_2 In3 X 1.0 -3 180.00 -In3 C_2 In3 X 1.0 -3 180.00 -Sn3 C_2 In3 X 1.0 -3 180.00 -Sb3 C_2 In3 X 1.0 -3 180.00 -Te3 C_2 In3 X 1.0 -3 180.00 -F_ C_2 In3 X 1.0 -3 180.00 -Cl C_2 In3 X 1.0 -3 180.00 -Br C_2 In3 X 1.0 -3 180.00 -I_ C_2 In3 X 1.0 -3 180.00 -H_ C_2 In3 X 1.0 -3 180.00 -H___A C_2 In3 X 1.0 -3 180.00 -H___b C_2 In3 X 1.0 -3 180.00 -C_11 C_2 In3 X 1.0 -3 180.00 -C_1 C_2 In3 X 1.0 -3 180.00 -N_1 C_2 In3 X 1.0 -3 180.00 -O_1 C_2 In3 X 1.0 -3 180.00 -B_3 C_R1 In3 X 1.0 -3 180.00 -B_2 C_R1 In3 X 1/2 -6 0.00 -C_34 C_R1 In3 X 1.0 -3 180.00 -C_33 C_R1 In3 X 1.0 -3 180.00 -C_32 C_R1 In3 X 1.0 -3 180.00 -C_31 C_R1 In3 X 1.0 -3 180.00 -C_3 C_R1 In3 X 1.0 -3 180.00 -C_22 C_R1 In3 X 1/2 -6 0.00 -C_21 C_R1 In3 X 1/2 -6 0.00 -C_2 C_R1 In3 X 1/2 -6 0.00 -C_R2 C_R1 In3 X 1/2 -6 0.00 -C_R1 C_R1 In3 X 1/2 -6 0.00 -C_R C_R1 In3 X 1/2 -6 0.00 -N_3 C_R1 In3 X 1.0 -3 180.00 -N_R C_R1 In3 X 1/2 -6 0.00 -N_2 C_R1 In3 X 1/2 -6 0.00 -O_3 C_R1 In3 X 1.0 -3 180.00 -O_R C_R1 In3 X 1/2 -6 0.00 -O_2 C_R1 In3 X 1/2 -6 0.00 -Al3 C_R1 In3 X 1.0 -3 180.00 -Si3 C_R1 In3 X 1.0 -3 180.00 -P_3 C_R1 In3 X 1.0 -3 180.00 -S_3 C_R1 In3 X 1.0 -3 180.00 -Ga3 C_R1 In3 X 1.0 -3 180.00 -Ge3 C_R1 In3 X 1.0 -3 180.00 -As3 C_R1 In3 X 1.0 -3 180.00 -Se3 C_R1 In3 X 1.0 -3 180.00 -In3 C_R1 In3 X 1.0 -3 180.00 -Sn3 C_R1 In3 X 1.0 -3 180.00 -Sb3 C_R1 In3 X 1.0 -3 180.00 -Te3 C_R1 In3 X 1.0 -3 180.00 -F_ C_R1 In3 X 1.0 -3 180.00 -Cl C_R1 In3 X 1.0 -3 180.00 -Br C_R1 In3 X 1.0 -3 180.00 -I_ C_R1 In3 X 1.0 -3 180.00 -H_ C_R1 In3 X 1.0 -3 180.00 -H___A C_R1 In3 X 1.0 -3 180.00 -H___b C_R1 In3 X 1.0 -3 180.00 -C_11 C_R1 In3 X 1.0 -3 180.00 -C_1 C_R1 In3 X 1.0 -3 180.00 -N_1 C_R1 In3 X 1.0 -3 180.00 -O_1 C_R1 In3 X 1.0 -3 180.00 -B_3 C_R In3 X 1.0 -3 180.00 -B_2 C_R In3 X 1/2 -6 0.00 -C_34 C_R In3 X 1.0 -3 180.00 -C_33 C_R In3 X 1.0 -3 180.00 -C_32 C_R In3 X 1.0 -3 180.00 -C_31 C_R In3 X 1.0 -3 180.00 -C_3 C_R In3 X 1.0 -3 180.00 -C_22 C_R In3 X 1/2 -6 0.00 -C_21 C_R In3 X 1/2 -6 0.00 -C_2 C_R In3 X 1/2 -6 0.00 -C_R2 C_R In3 X 1/2 -6 0.00 -C_R1 C_R In3 X 1/2 -6 0.00 -C_R C_R In3 X 1/2 -6 0.00 -N_3 C_R In3 X 1.0 -3 180.00 -N_R C_R In3 X 1/2 -6 0.00 -N_2 C_R In3 X 1/2 -6 0.00 -O_3 C_R In3 X 1.0 -3 180.00 -O_R C_R In3 X 1/2 -6 0.00 -O_2 C_R In3 X 1/2 -6 0.00 -Al3 C_R In3 X 1.0 -3 180.00 -Si3 C_R In3 X 1.0 -3 180.00 -P_3 C_R In3 X 1.0 -3 180.00 -S_3 C_R In3 X 1.0 -3 180.00 -Ga3 C_R In3 X 1.0 -3 180.00 -Ge3 C_R In3 X 1.0 -3 180.00 -As3 C_R In3 X 1.0 -3 180.00 -Se3 C_R In3 X 1.0 -3 180.00 -In3 C_R In3 X 1.0 -3 180.00 -Sn3 C_R In3 X 1.0 -3 180.00 -Sb3 C_R In3 X 1.0 -3 180.00 -Te3 C_R In3 X 1.0 -3 180.00 -F_ C_R In3 X 1.0 -3 180.00 -Cl C_R In3 X 1.0 -3 180.00 -Br C_R In3 X 1.0 -3 180.00 -I_ C_R In3 X 1.0 -3 180.00 -H_ C_R In3 X 1.0 -3 180.00 -H___A C_R In3 X 1.0 -3 180.00 -H___b C_R In3 X 1.0 -3 180.00 -C_11 C_R In3 X 1.0 -3 180.00 -C_1 C_R In3 X 1.0 -3 180.00 -N_1 C_R In3 X 1.0 -3 180.00 -O_1 C_R In3 X 1.0 -3 180.00 -X In3 N_3 X 1.0 -3 180.00 -B_3 N_R In3 X 1.0 -3 180.00 -B_2 N_R In3 X 1/2 -6 0.00 -C_34 N_R In3 X 1.0 -3 180.00 -C_33 N_R In3 X 1.0 -3 180.00 -C_32 N_R In3 X 1.0 -3 180.00 -C_31 N_R In3 X 1.0 -3 180.00 -C_3 N_R In3 X 1.0 -3 180.00 -C_22 N_R In3 X 1/2 -6 0.00 -C_21 N_R In3 X 1/2 -6 0.00 -C_2 N_R In3 X 1/2 -6 0.00 -C_R2 N_R In3 X 1/2 -6 0.00 -C_R1 N_R In3 X 1/2 -6 0.00 -C_R N_R In3 X 1/2 -6 0.00 -N_3 N_R In3 X 1.0 -3 180.00 -N_R N_R In3 X 1/2 -6 0.00 -N_2 N_R In3 X 1/2 -6 0.00 -O_3 N_R In3 X 1.0 -3 180.00 -O_R N_R In3 X 1/2 -6 0.00 -O_2 N_R In3 X 1/2 -6 0.00 -Al3 N_R In3 X 1.0 -3 180.00 -Si3 N_R In3 X 1.0 -3 180.00 -P_3 N_R In3 X 1.0 -3 180.00 -S_3 N_R In3 X 1.0 -3 180.00 -Ga3 N_R In3 X 1.0 -3 180.00 -Ge3 N_R In3 X 1.0 -3 180.00 -As3 N_R In3 X 1.0 -3 180.00 -Se3 N_R In3 X 1.0 -3 180.00 -In3 N_R In3 X 1.0 -3 180.00 -Sn3 N_R In3 X 1.0 -3 180.00 -Sb3 N_R In3 X 1.0 -3 180.00 -Te3 N_R In3 X 1.0 -3 180.00 -F_ N_R In3 X 1.0 -3 180.00 -Cl N_R In3 X 1.0 -3 180.00 -Br N_R In3 X 1.0 -3 180.00 -I_ N_R In3 X 1.0 -3 180.00 -H_ N_R In3 X 1.0 -3 180.00 -H___A N_R In3 X 1.0 -3 180.00 -H___b N_R In3 X 1.0 -3 180.00 -C_11 N_R In3 X 1.0 -3 180.00 -C_1 N_R In3 X 1.0 -3 180.00 -N_1 N_R In3 X 1.0 -3 180.00 -O_1 N_R In3 X 1.0 -3 180.00 -B_3 N_2 In3 X 1.0 -3 180.00 -B_2 N_2 In3 X 1/2 -6 0.00 -C_34 N_2 In3 X 1.0 -3 180.00 -C_33 N_2 In3 X 1.0 -3 180.00 -C_32 N_2 In3 X 1.0 -3 180.00 -C_31 N_2 In3 X 1.0 -3 180.00 -C_3 N_2 In3 X 1.0 -3 180.00 -C_22 N_2 In3 X 1/2 -6 0.00 -C_21 N_2 In3 X 1/2 -6 0.00 -C_2 N_2 In3 X 1/2 -6 0.00 -C_R2 N_2 In3 X 1/2 -6 0.00 -C_R1 N_2 In3 X 1/2 -6 0.00 -C_R N_2 In3 X 1/2 -6 0.00 -N_3 N_2 In3 X 1.0 -3 180.00 -N_R N_2 In3 X 1/2 -6 0.00 -N_2 N_2 In3 X 1/2 -6 0.00 -O_3 N_2 In3 X 1.0 -3 180.00 -O_R N_2 In3 X 1/2 -6 0.00 -O_2 N_2 In3 X 1/2 -6 0.00 -Al3 N_2 In3 X 1.0 -3 180.00 -Si3 N_2 In3 X 1.0 -3 180.00 -P_3 N_2 In3 X 1.0 -3 180.00 -S_3 N_2 In3 X 1.0 -3 180.00 -Ga3 N_2 In3 X 1.0 -3 180.00 -Ge3 N_2 In3 X 1.0 -3 180.00 -As3 N_2 In3 X 1.0 -3 180.00 -Se3 N_2 In3 X 1.0 -3 180.00 -In3 N_2 In3 X 1.0 -3 180.00 -Sn3 N_2 In3 X 1.0 -3 180.00 -Sb3 N_2 In3 X 1.0 -3 180.00 -Te3 N_2 In3 X 1.0 -3 180.00 -F_ N_2 In3 X 1.0 -3 180.00 -Cl N_2 In3 X 1.0 -3 180.00 -Br N_2 In3 X 1.0 -3 180.00 -I_ N_2 In3 X 1.0 -3 180.00 -H_ N_2 In3 X 1.0 -3 180.00 -H___A N_2 In3 X 1.0 -3 180.00 -H___b N_2 In3 X 1.0 -3 180.00 -C_11 N_2 In3 X 1.0 -3 180.00 -C_1 N_2 In3 X 1.0 -3 180.00 -N_1 N_2 In3 X 1.0 -3 180.00 -O_1 N_2 In3 X 1.0 -3 180.00 -X In3 O_3 X 1.0 -3 180.00 -B_3 O_R In3 X 1.0 -3 180.00 -B_2 O_R In3 X 1/2 -6 0.00 -C_34 O_R In3 X 1.0 -3 180.00 -C_33 O_R In3 X 1.0 -3 180.00 -C_32 O_R In3 X 1.0 -3 180.00 -C_31 O_R In3 X 1.0 -3 180.00 -C_3 O_R In3 X 1.0 -3 180.00 -C_22 O_R In3 X 1/2 -6 0.00 -C_21 O_R In3 X 1/2 -6 0.00 -C_2 O_R In3 X 1/2 -6 0.00 -C_R2 O_R In3 X 1/2 -6 0.00 -C_R1 O_R In3 X 1/2 -6 0.00 -C_R O_R In3 X 1/2 -6 0.00 -N_3 O_R In3 X 1.0 -3 180.00 -N_R O_R In3 X 1/2 -6 0.00 -N_2 O_R In3 X 1/2 -6 0.00 -O_3 O_R In3 X 1.0 -3 180.00 -O_R O_R In3 X 1/2 -6 0.00 -O_2 O_R In3 X 1/2 -6 0.00 -Al3 O_R In3 X 1.0 -3 180.00 -Si3 O_R In3 X 1.0 -3 180.00 -P_3 O_R In3 X 1.0 -3 180.00 -S_3 O_R In3 X 1.0 -3 180.00 -Ga3 O_R In3 X 1.0 -3 180.00 -Ge3 O_R In3 X 1.0 -3 180.00 -As3 O_R In3 X 1.0 -3 180.00 -Se3 O_R In3 X 1.0 -3 180.00 -In3 O_R In3 X 1.0 -3 180.00 -Sn3 O_R In3 X 1.0 -3 180.00 -Sb3 O_R In3 X 1.0 -3 180.00 -Te3 O_R In3 X 1.0 -3 180.00 -F_ O_R In3 X 1.0 -3 180.00 -Cl O_R In3 X 1.0 -3 180.00 -Br O_R In3 X 1.0 -3 180.00 -I_ O_R In3 X 1.0 -3 180.00 -H_ O_R In3 X 1.0 -3 180.00 -H___A O_R In3 X 1.0 -3 180.00 -H___b O_R In3 X 1.0 -3 180.00 -C_11 O_R In3 X 1.0 -3 180.00 -C_1 O_R In3 X 1.0 -3 180.00 -N_1 O_R In3 X 1.0 -3 180.00 -O_1 O_R In3 X 1.0 -3 180.00 -B_3 O_2 In3 X 1.0 -3 180.00 -B_2 O_2 In3 X 1/2 -6 0.00 -C_34 O_2 In3 X 1.0 -3 180.00 -C_33 O_2 In3 X 1.0 -3 180.00 -C_32 O_2 In3 X 1.0 -3 180.00 -C_31 O_2 In3 X 1.0 -3 180.00 -C_3 O_2 In3 X 1.0 -3 180.00 -C_22 O_2 In3 X 1/2 -6 0.00 -C_21 O_2 In3 X 1/2 -6 0.00 -C_2 O_2 In3 X 1/2 -6 0.00 -C_R2 O_2 In3 X 1/2 -6 0.00 -C_R1 O_2 In3 X 1/2 -6 0.00 -C_R O_2 In3 X 1/2 -6 0.00 -N_3 O_2 In3 X 1.0 -3 180.00 -N_R O_2 In3 X 1/2 -6 0.00 -N_2 O_2 In3 X 1/2 -6 0.00 -O_3 O_2 In3 X 1.0 -3 180.00 -O_R O_2 In3 X 1/2 -6 0.00 -O_2 O_2 In3 X 1/2 -6 0.00 -Al3 O_2 In3 X 1.0 -3 180.00 -Si3 O_2 In3 X 1.0 -3 180.00 -P_3 O_2 In3 X 1.0 -3 180.00 -S_3 O_2 In3 X 1.0 -3 180.00 -Ga3 O_2 In3 X 1.0 -3 180.00 -Ge3 O_2 In3 X 1.0 -3 180.00 -As3 O_2 In3 X 1.0 -3 180.00 -Se3 O_2 In3 X 1.0 -3 180.00 -In3 O_2 In3 X 1.0 -3 180.00 -Sn3 O_2 In3 X 1.0 -3 180.00 -Sb3 O_2 In3 X 1.0 -3 180.00 -Te3 O_2 In3 X 1.0 -3 180.00 -F_ O_2 In3 X 1.0 -3 180.00 -Cl O_2 In3 X 1.0 -3 180.00 -Br O_2 In3 X 1.0 -3 180.00 -I_ O_2 In3 X 1.0 -3 180.00 -H_ O_2 In3 X 1.0 -3 180.00 -H___A O_2 In3 X 1.0 -3 180.00 -H___b O_2 In3 X 1.0 -3 180.00 -C_11 O_2 In3 X 1.0 -3 180.00 -C_1 O_2 In3 X 1.0 -3 180.00 -N_1 O_2 In3 X 1.0 -3 180.00 -O_1 O_2 In3 X 1.0 -3 180.00 -X In3 Al3 X 1.0 -3 180.00 -X In3 Si3 X 1.0 -3 180.00 -X In3 P_3 X 1.0 -3 180.00 -X In3 S_3 X 1.0 -3 180.00 -X In3 Ga3 X 1.0 -3 180.00 -X In3 Ge3 X 1.0 -3 180.00 -X In3 As3 X 1.0 -3 180.00 -X In3 Se3 X 1.0 -3 180.00 -X In3 In3 X 1.0 -3 180.00 -X Sn3 B_3 X 1.0 -3 180.00 -B_3 B_2 Sn3 X 1.0 -3 180.00 -B_2 B_2 Sn3 X 1/2 -6 0.00 -C_34 B_2 Sn3 X 1.0 -3 180.00 -C_33 B_2 Sn3 X 1.0 -3 180.00 -C_32 B_2 Sn3 X 1.0 -3 180.00 -C_31 B_2 Sn3 X 1.0 -3 180.00 -C_3 B_2 Sn3 X 1.0 -3 180.00 -C_22 B_2 Sn3 X 1/2 -6 0.00 -C_21 B_2 Sn3 X 1/2 -6 0.00 -C_2 B_2 Sn3 X 1/2 -6 0.00 -C_R2 B_2 Sn3 X 1/2 -6 0.00 -C_R1 B_2 Sn3 X 1/2 -6 0.00 -C_R B_2 Sn3 X 1/2 -6 0.00 -N_3 B_2 Sn3 X 1.0 -3 180.00 -N_R B_2 Sn3 X 1/2 -6 0.00 -N_2 B_2 Sn3 X 1/2 -6 0.00 -O_3 B_2 Sn3 X 1.0 -3 180.00 -O_R B_2 Sn3 X 1/2 -6 0.00 -O_2 B_2 Sn3 X 1/2 -6 0.00 -Al3 B_2 Sn3 X 1.0 -3 180.00 -Si3 B_2 Sn3 X 1.0 -3 180.00 -P_3 B_2 Sn3 X 1.0 -3 180.00 -S_3 B_2 Sn3 X 1.0 -3 180.00 -Ga3 B_2 Sn3 X 1.0 -3 180.00 -Ge3 B_2 Sn3 X 1.0 -3 180.00 -As3 B_2 Sn3 X 1.0 -3 180.00 -Se3 B_2 Sn3 X 1.0 -3 180.00 -In3 B_2 Sn3 X 1.0 -3 180.00 -Sn3 B_2 Sn3 X 1.0 -3 180.00 -Sb3 B_2 Sn3 X 1.0 -3 180.00 -Te3 B_2 Sn3 X 1.0 -3 180.00 -F_ B_2 Sn3 X 1.0 -3 180.00 -Cl B_2 Sn3 X 1.0 -3 180.00 -Br B_2 Sn3 X 1.0 -3 180.00 -I_ B_2 Sn3 X 1.0 -3 180.00 -H_ B_2 Sn3 X 1.0 -3 180.00 -H___A B_2 Sn3 X 1.0 -3 180.00 -H___b B_2 Sn3 X 1.0 -3 180.00 -C_11 B_2 Sn3 X 1.0 -3 180.00 -C_1 B_2 Sn3 X 1.0 -3 180.00 -N_1 B_2 Sn3 X 1.0 -3 180.00 -O_1 B_2 Sn3 X 1.0 -3 180.00 -X Sn3 C_31 X 1.0 -3 180.00 -X Sn3 C_3 X 1.0 -3 180.00 -B_3 C_21 Sn3 X 1.0 -3 180.00 -B_2 C_21 Sn3 X 1/2 -6 0.00 -C_34 C_21 Sn3 X 1.0 -3 180.00 -C_33 C_21 Sn3 X 1.0 -3 180.00 -C_32 C_21 Sn3 X 1.0 -3 180.00 -C_31 C_21 Sn3 X 1.0 -3 180.00 -C_3 C_21 Sn3 X 1.0 -3 180.00 -C_22 C_21 Sn3 X 1/2 -6 0.00 -C_21 C_21 Sn3 X 1/2 -6 0.00 -C_2 C_21 Sn3 X 1/2 -6 0.00 -C_R2 C_21 Sn3 X 1/2 -6 0.00 -C_R1 C_21 Sn3 X 1/2 -6 0.00 -C_R C_21 Sn3 X 1/2 -6 0.00 -N_3 C_21 Sn3 X 1.0 -3 180.00 -N_R C_21 Sn3 X 1/2 -6 0.00 -N_2 C_21 Sn3 X 1/2 -6 0.00 -O_3 C_21 Sn3 X 1.0 -3 180.00 -O_R C_21 Sn3 X 1/2 -6 0.00 -O_2 C_21 Sn3 X 1/2 -6 0.00 -Al3 C_21 Sn3 X 1.0 -3 180.00 -Si3 C_21 Sn3 X 1.0 -3 180.00 -P_3 C_21 Sn3 X 1.0 -3 180.00 -S_3 C_21 Sn3 X 1.0 -3 180.00 -Ga3 C_21 Sn3 X 1.0 -3 180.00 -Ge3 C_21 Sn3 X 1.0 -3 180.00 -As3 C_21 Sn3 X 1.0 -3 180.00 -Se3 C_21 Sn3 X 1.0 -3 180.00 -In3 C_21 Sn3 X 1.0 -3 180.00 -Sn3 C_21 Sn3 X 1.0 -3 180.00 -Sb3 C_21 Sn3 X 1.0 -3 180.00 -Te3 C_21 Sn3 X 1.0 -3 180.00 -F_ C_21 Sn3 X 1.0 -3 180.00 -Cl C_21 Sn3 X 1.0 -3 180.00 -Br C_21 Sn3 X 1.0 -3 180.00 -I_ C_21 Sn3 X 1.0 -3 180.00 -H_ C_21 Sn3 X 1.0 -3 180.00 -H___A C_21 Sn3 X 1.0 -3 180.00 -H___b C_21 Sn3 X 1.0 -3 180.00 -C_11 C_21 Sn3 X 1.0 -3 180.00 -C_1 C_21 Sn3 X 1.0 -3 180.00 -N_1 C_21 Sn3 X 1.0 -3 180.00 -O_1 C_21 Sn3 X 1.0 -3 180.00 -B_3 C_2 Sn3 X 1.0 -3 180.00 -B_2 C_2 Sn3 X 1/2 -6 0.00 -C_34 C_2 Sn3 X 1.0 -3 180.00 -C_33 C_2 Sn3 X 1.0 -3 180.00 -C_32 C_2 Sn3 X 1.0 -3 180.00 -C_31 C_2 Sn3 X 1.0 -3 180.00 -C_3 C_2 Sn3 X 1.0 -3 180.00 -C_22 C_2 Sn3 X 1/2 -6 0.00 -C_21 C_2 Sn3 X 1/2 -6 0.00 -C_2 C_2 Sn3 X 1/2 -6 0.00 -C_R2 C_2 Sn3 X 1/2 -6 0.00 -C_R1 C_2 Sn3 X 1/2 -6 0.00 -C_R C_2 Sn3 X 1/2 -6 0.00 -N_3 C_2 Sn3 X 1.0 -3 180.00 -N_R C_2 Sn3 X 1/2 -6 0.00 -N_2 C_2 Sn3 X 1/2 -6 0.00 -O_3 C_2 Sn3 X 1.0 -3 180.00 -O_R C_2 Sn3 X 1/2 -6 0.00 -O_2 C_2 Sn3 X 1/2 -6 0.00 -Al3 C_2 Sn3 X 1.0 -3 180.00 -Si3 C_2 Sn3 X 1.0 -3 180.00 -P_3 C_2 Sn3 X 1.0 -3 180.00 -S_3 C_2 Sn3 X 1.0 -3 180.00 -Ga3 C_2 Sn3 X 1.0 -3 180.00 -Ge3 C_2 Sn3 X 1.0 -3 180.00 -As3 C_2 Sn3 X 1.0 -3 180.00 -Se3 C_2 Sn3 X 1.0 -3 180.00 -In3 C_2 Sn3 X 1.0 -3 180.00 -Sn3 C_2 Sn3 X 1.0 -3 180.00 -Sb3 C_2 Sn3 X 1.0 -3 180.00 -Te3 C_2 Sn3 X 1.0 -3 180.00 -F_ C_2 Sn3 X 1.0 -3 180.00 -Cl C_2 Sn3 X 1.0 -3 180.00 -Br C_2 Sn3 X 1.0 -3 180.00 -I_ C_2 Sn3 X 1.0 -3 180.00 -H_ C_2 Sn3 X 1.0 -3 180.00 -H___A C_2 Sn3 X 1.0 -3 180.00 -H___b C_2 Sn3 X 1.0 -3 180.00 -C_11 C_2 Sn3 X 1.0 -3 180.00 -C_1 C_2 Sn3 X 1.0 -3 180.00 -N_1 C_2 Sn3 X 1.0 -3 180.00 -O_1 C_2 Sn3 X 1.0 -3 180.00 -B_3 C_R1 Sn3 X 1.0 -3 180.00 -B_2 C_R1 Sn3 X 1/2 -6 0.00 -C_34 C_R1 Sn3 X 1.0 -3 180.00 -C_33 C_R1 Sn3 X 1.0 -3 180.00 -C_32 C_R1 Sn3 X 1.0 -3 180.00 -C_31 C_R1 Sn3 X 1.0 -3 180.00 -C_3 C_R1 Sn3 X 1.0 -3 180.00 -C_22 C_R1 Sn3 X 1/2 -6 0.00 -C_21 C_R1 Sn3 X 1/2 -6 0.00 -C_2 C_R1 Sn3 X 1/2 -6 0.00 -C_R2 C_R1 Sn3 X 1/2 -6 0.00 -C_R1 C_R1 Sn3 X 1/2 -6 0.00 -C_R C_R1 Sn3 X 1/2 -6 0.00 -N_3 C_R1 Sn3 X 1.0 -3 180.00 -N_R C_R1 Sn3 X 1/2 -6 0.00 -N_2 C_R1 Sn3 X 1/2 -6 0.00 -O_3 C_R1 Sn3 X 1.0 -3 180.00 -O_R C_R1 Sn3 X 1/2 -6 0.00 -O_2 C_R1 Sn3 X 1/2 -6 0.00 -Al3 C_R1 Sn3 X 1.0 -3 180.00 -Si3 C_R1 Sn3 X 1.0 -3 180.00 -P_3 C_R1 Sn3 X 1.0 -3 180.00 -S_3 C_R1 Sn3 X 1.0 -3 180.00 -Ga3 C_R1 Sn3 X 1.0 -3 180.00 -Ge3 C_R1 Sn3 X 1.0 -3 180.00 -As3 C_R1 Sn3 X 1.0 -3 180.00 -Se3 C_R1 Sn3 X 1.0 -3 180.00 -In3 C_R1 Sn3 X 1.0 -3 180.00 -Sn3 C_R1 Sn3 X 1.0 -3 180.00 -Sb3 C_R1 Sn3 X 1.0 -3 180.00 -Te3 C_R1 Sn3 X 1.0 -3 180.00 -F_ C_R1 Sn3 X 1.0 -3 180.00 -Cl C_R1 Sn3 X 1.0 -3 180.00 -Br C_R1 Sn3 X 1.0 -3 180.00 -I_ C_R1 Sn3 X 1.0 -3 180.00 -H_ C_R1 Sn3 X 1.0 -3 180.00 -H___A C_R1 Sn3 X 1.0 -3 180.00 -H___b C_R1 Sn3 X 1.0 -3 180.00 -C_11 C_R1 Sn3 X 1.0 -3 180.00 -C_1 C_R1 Sn3 X 1.0 -3 180.00 -N_1 C_R1 Sn3 X 1.0 -3 180.00 -O_1 C_R1 Sn3 X 1.0 -3 180.00 -B_3 C_R Sn3 X 1.0 -3 180.00 -B_2 C_R Sn3 X 1/2 -6 0.00 -C_34 C_R Sn3 X 1.0 -3 180.00 -C_33 C_R Sn3 X 1.0 -3 180.00 -C_32 C_R Sn3 X 1.0 -3 180.00 -C_31 C_R Sn3 X 1.0 -3 180.00 -C_3 C_R Sn3 X 1.0 -3 180.00 -C_22 C_R Sn3 X 1/2 -6 0.00 -C_21 C_R Sn3 X 1/2 -6 0.00 -C_2 C_R Sn3 X 1/2 -6 0.00 -C_R2 C_R Sn3 X 1/2 -6 0.00 -C_R1 C_R Sn3 X 1/2 -6 0.00 -C_R C_R Sn3 X 1/2 -6 0.00 -N_3 C_R Sn3 X 1.0 -3 180.00 -N_R C_R Sn3 X 1/2 -6 0.00 -N_2 C_R Sn3 X 1/2 -6 0.00 -O_3 C_R Sn3 X 1.0 -3 180.00 -O_R C_R Sn3 X 1/2 -6 0.00 -O_2 C_R Sn3 X 1/2 -6 0.00 -Al3 C_R Sn3 X 1.0 -3 180.00 -Si3 C_R Sn3 X 1.0 -3 180.00 -P_3 C_R Sn3 X 1.0 -3 180.00 -S_3 C_R Sn3 X 1.0 -3 180.00 -Ga3 C_R Sn3 X 1.0 -3 180.00 -Ge3 C_R Sn3 X 1.0 -3 180.00 -As3 C_R Sn3 X 1.0 -3 180.00 -Se3 C_R Sn3 X 1.0 -3 180.00 -In3 C_R Sn3 X 1.0 -3 180.00 -Sn3 C_R Sn3 X 1.0 -3 180.00 -Sb3 C_R Sn3 X 1.0 -3 180.00 -Te3 C_R Sn3 X 1.0 -3 180.00 -F_ C_R Sn3 X 1.0 -3 180.00 -Cl C_R Sn3 X 1.0 -3 180.00 -Br C_R Sn3 X 1.0 -3 180.00 -I_ C_R Sn3 X 1.0 -3 180.00 -H_ C_R Sn3 X 1.0 -3 180.00 -H___A C_R Sn3 X 1.0 -3 180.00 -H___b C_R Sn3 X 1.0 -3 180.00 -C_11 C_R Sn3 X 1.0 -3 180.00 -C_1 C_R Sn3 X 1.0 -3 180.00 -N_1 C_R Sn3 X 1.0 -3 180.00 -O_1 C_R Sn3 X 1.0 -3 180.00 -X Sn3 N_3 X 1.0 -3 180.00 -B_3 N_R Sn3 X 1.0 -3 180.00 -B_2 N_R Sn3 X 1/2 -6 0.00 -C_34 N_R Sn3 X 1.0 -3 180.00 -C_33 N_R Sn3 X 1.0 -3 180.00 -C_32 N_R Sn3 X 1.0 -3 180.00 -C_31 N_R Sn3 X 1.0 -3 180.00 -C_3 N_R Sn3 X 1.0 -3 180.00 -C_22 N_R Sn3 X 1/2 -6 0.00 -C_21 N_R Sn3 X 1/2 -6 0.00 -C_2 N_R Sn3 X 1/2 -6 0.00 -C_R2 N_R Sn3 X 1/2 -6 0.00 -C_R1 N_R Sn3 X 1/2 -6 0.00 -C_R N_R Sn3 X 1/2 -6 0.00 -N_3 N_R Sn3 X 1.0 -3 180.00 -N_R N_R Sn3 X 1/2 -6 0.00 -N_2 N_R Sn3 X 1/2 -6 0.00 -O_3 N_R Sn3 X 1.0 -3 180.00 -O_R N_R Sn3 X 1/2 -6 0.00 -O_2 N_R Sn3 X 1/2 -6 0.00 -Al3 N_R Sn3 X 1.0 -3 180.00 -Si3 N_R Sn3 X 1.0 -3 180.00 -P_3 N_R Sn3 X 1.0 -3 180.00 -S_3 N_R Sn3 X 1.0 -3 180.00 -Ga3 N_R Sn3 X 1.0 -3 180.00 -Ge3 N_R Sn3 X 1.0 -3 180.00 -As3 N_R Sn3 X 1.0 -3 180.00 -Se3 N_R Sn3 X 1.0 -3 180.00 -In3 N_R Sn3 X 1.0 -3 180.00 -Sn3 N_R Sn3 X 1.0 -3 180.00 -Sb3 N_R Sn3 X 1.0 -3 180.00 -Te3 N_R Sn3 X 1.0 -3 180.00 -F_ N_R Sn3 X 1.0 -3 180.00 -Cl N_R Sn3 X 1.0 -3 180.00 -Br N_R Sn3 X 1.0 -3 180.00 -I_ N_R Sn3 X 1.0 -3 180.00 -H_ N_R Sn3 X 1.0 -3 180.00 -H___A N_R Sn3 X 1.0 -3 180.00 -H___b N_R Sn3 X 1.0 -3 180.00 -C_11 N_R Sn3 X 1.0 -3 180.00 -C_1 N_R Sn3 X 1.0 -3 180.00 -N_1 N_R Sn3 X 1.0 -3 180.00 -O_1 N_R Sn3 X 1.0 -3 180.00 -B_3 N_2 Sn3 X 1.0 -3 180.00 -B_2 N_2 Sn3 X 1/2 -6 0.00 -C_34 N_2 Sn3 X 1.0 -3 180.00 -C_33 N_2 Sn3 X 1.0 -3 180.00 -C_32 N_2 Sn3 X 1.0 -3 180.00 -C_31 N_2 Sn3 X 1.0 -3 180.00 -C_3 N_2 Sn3 X 1.0 -3 180.00 -C_22 N_2 Sn3 X 1/2 -6 0.00 -C_21 N_2 Sn3 X 1/2 -6 0.00 -C_2 N_2 Sn3 X 1/2 -6 0.00 -C_R2 N_2 Sn3 X 1/2 -6 0.00 -C_R1 N_2 Sn3 X 1/2 -6 0.00 -C_R N_2 Sn3 X 1/2 -6 0.00 -N_3 N_2 Sn3 X 1.0 -3 180.00 -N_R N_2 Sn3 X 1/2 -6 0.00 -N_2 N_2 Sn3 X 1/2 -6 0.00 -O_3 N_2 Sn3 X 1.0 -3 180.00 -O_R N_2 Sn3 X 1/2 -6 0.00 -O_2 N_2 Sn3 X 1/2 -6 0.00 -Al3 N_2 Sn3 X 1.0 -3 180.00 -Si3 N_2 Sn3 X 1.0 -3 180.00 -P_3 N_2 Sn3 X 1.0 -3 180.00 -S_3 N_2 Sn3 X 1.0 -3 180.00 -Ga3 N_2 Sn3 X 1.0 -3 180.00 -Ge3 N_2 Sn3 X 1.0 -3 180.00 -As3 N_2 Sn3 X 1.0 -3 180.00 -Se3 N_2 Sn3 X 1.0 -3 180.00 -In3 N_2 Sn3 X 1.0 -3 180.00 -Sn3 N_2 Sn3 X 1.0 -3 180.00 -Sb3 N_2 Sn3 X 1.0 -3 180.00 -Te3 N_2 Sn3 X 1.0 -3 180.00 -F_ N_2 Sn3 X 1.0 -3 180.00 -Cl N_2 Sn3 X 1.0 -3 180.00 -Br N_2 Sn3 X 1.0 -3 180.00 -I_ N_2 Sn3 X 1.0 -3 180.00 -H_ N_2 Sn3 X 1.0 -3 180.00 -H___A N_2 Sn3 X 1.0 -3 180.00 -H___b N_2 Sn3 X 1.0 -3 180.00 -C_11 N_2 Sn3 X 1.0 -3 180.00 -C_1 N_2 Sn3 X 1.0 -3 180.00 -N_1 N_2 Sn3 X 1.0 -3 180.00 -O_1 N_2 Sn3 X 1.0 -3 180.00 -X Sn3 O_3 X 1.0 -3 180.00 -B_3 O_R Sn3 X 1.0 -3 180.00 -B_2 O_R Sn3 X 1/2 -6 0.00 -C_34 O_R Sn3 X 1.0 -3 180.00 -C_33 O_R Sn3 X 1.0 -3 180.00 -C_32 O_R Sn3 X 1.0 -3 180.00 -C_31 O_R Sn3 X 1.0 -3 180.00 -C_3 O_R Sn3 X 1.0 -3 180.00 -C_22 O_R Sn3 X 1/2 -6 0.00 -C_21 O_R Sn3 X 1/2 -6 0.00 -C_2 O_R Sn3 X 1/2 -6 0.00 -C_R2 O_R Sn3 X 1/2 -6 0.00 -C_R1 O_R Sn3 X 1/2 -6 0.00 -C_R O_R Sn3 X 1/2 -6 0.00 -N_3 O_R Sn3 X 1.0 -3 180.00 -N_R O_R Sn3 X 1/2 -6 0.00 -N_2 O_R Sn3 X 1/2 -6 0.00 -O_3 O_R Sn3 X 1.0 -3 180.00 -O_R O_R Sn3 X 1/2 -6 0.00 -O_2 O_R Sn3 X 1/2 -6 0.00 -Al3 O_R Sn3 X 1.0 -3 180.00 -Si3 O_R Sn3 X 1.0 -3 180.00 -P_3 O_R Sn3 X 1.0 -3 180.00 -S_3 O_R Sn3 X 1.0 -3 180.00 -Ga3 O_R Sn3 X 1.0 -3 180.00 -Ge3 O_R Sn3 X 1.0 -3 180.00 -As3 O_R Sn3 X 1.0 -3 180.00 -Se3 O_R Sn3 X 1.0 -3 180.00 -In3 O_R Sn3 X 1.0 -3 180.00 -Sn3 O_R Sn3 X 1.0 -3 180.00 -Sb3 O_R Sn3 X 1.0 -3 180.00 -Te3 O_R Sn3 X 1.0 -3 180.00 -F_ O_R Sn3 X 1.0 -3 180.00 -Cl O_R Sn3 X 1.0 -3 180.00 -Br O_R Sn3 X 1.0 -3 180.00 -I_ O_R Sn3 X 1.0 -3 180.00 -H_ O_R Sn3 X 1.0 -3 180.00 -H___A O_R Sn3 X 1.0 -3 180.00 -H___b O_R Sn3 X 1.0 -3 180.00 -C_11 O_R Sn3 X 1.0 -3 180.00 -C_1 O_R Sn3 X 1.0 -3 180.00 -N_1 O_R Sn3 X 1.0 -3 180.00 -O_1 O_R Sn3 X 1.0 -3 180.00 -B_3 O_2 Sn3 X 1.0 -3 180.00 -B_2 O_2 Sn3 X 1/2 -6 0.00 -C_34 O_2 Sn3 X 1.0 -3 180.00 -C_33 O_2 Sn3 X 1.0 -3 180.00 -C_32 O_2 Sn3 X 1.0 -3 180.00 -C_31 O_2 Sn3 X 1.0 -3 180.00 -C_3 O_2 Sn3 X 1.0 -3 180.00 -C_22 O_2 Sn3 X 1/2 -6 0.00 -C_21 O_2 Sn3 X 1/2 -6 0.00 -C_2 O_2 Sn3 X 1/2 -6 0.00 -C_R2 O_2 Sn3 X 1/2 -6 0.00 -C_R1 O_2 Sn3 X 1/2 -6 0.00 -C_R O_2 Sn3 X 1/2 -6 0.00 -N_3 O_2 Sn3 X 1.0 -3 180.00 -N_R O_2 Sn3 X 1/2 -6 0.00 -N_2 O_2 Sn3 X 1/2 -6 0.00 -O_3 O_2 Sn3 X 1.0 -3 180.00 -O_R O_2 Sn3 X 1/2 -6 0.00 -O_2 O_2 Sn3 X 1/2 -6 0.00 -Al3 O_2 Sn3 X 1.0 -3 180.00 -Si3 O_2 Sn3 X 1.0 -3 180.00 -P_3 O_2 Sn3 X 1.0 -3 180.00 -S_3 O_2 Sn3 X 1.0 -3 180.00 -Ga3 O_2 Sn3 X 1.0 -3 180.00 -Ge3 O_2 Sn3 X 1.0 -3 180.00 -As3 O_2 Sn3 X 1.0 -3 180.00 -Se3 O_2 Sn3 X 1.0 -3 180.00 -In3 O_2 Sn3 X 1.0 -3 180.00 -Sn3 O_2 Sn3 X 1.0 -3 180.00 -Sb3 O_2 Sn3 X 1.0 -3 180.00 -Te3 O_2 Sn3 X 1.0 -3 180.00 -F_ O_2 Sn3 X 1.0 -3 180.00 -Cl O_2 Sn3 X 1.0 -3 180.00 -Br O_2 Sn3 X 1.0 -3 180.00 -I_ O_2 Sn3 X 1.0 -3 180.00 -H_ O_2 Sn3 X 1.0 -3 180.00 -H___A O_2 Sn3 X 1.0 -3 180.00 -H___b O_2 Sn3 X 1.0 -3 180.00 -C_11 O_2 Sn3 X 1.0 -3 180.00 -C_1 O_2 Sn3 X 1.0 -3 180.00 -N_1 O_2 Sn3 X 1.0 -3 180.00 -O_1 O_2 Sn3 X 1.0 -3 180.00 -X Sn3 Al3 X 1.0 -3 180.00 -X Sn3 Si3 X 1.0 -3 180.00 -X Sn3 P_3 X 1.0 -3 180.00 -X Sn3 S_3 X 1.0 -3 180.00 -X Sn3 Ga3 X 1.0 -3 180.00 -X Sn3 Ge3 X 1.0 -3 180.00 -X Sn3 As3 X 1.0 -3 180.00 -X Sn3 Se3 X 1.0 -3 180.00 -X Sn3 In3 X 1.0 -3 180.00 -X Sn3 Sn3 X 1.0 -3 180.00 -X Sb3 B_3 X 1.0 -3 180.00 -B_3 B_2 Sb3 X 1.0 -3 180.00 -B_2 B_2 Sb3 X 1/2 -6 0.00 -C_34 B_2 Sb3 X 1.0 -3 180.00 -C_33 B_2 Sb3 X 1.0 -3 180.00 -C_32 B_2 Sb3 X 1.0 -3 180.00 -C_31 B_2 Sb3 X 1.0 -3 180.00 -C_3 B_2 Sb3 X 1.0 -3 180.00 -C_22 B_2 Sb3 X 1/2 -6 0.00 -C_21 B_2 Sb3 X 1/2 -6 0.00 -C_2 B_2 Sb3 X 1/2 -6 0.00 -C_R2 B_2 Sb3 X 1/2 -6 0.00 -C_R1 B_2 Sb3 X 1/2 -6 0.00 -C_R B_2 Sb3 X 1/2 -6 0.00 -N_3 B_2 Sb3 X 1.0 -3 180.00 -N_R B_2 Sb3 X 1/2 -6 0.00 -N_2 B_2 Sb3 X 1/2 -6 0.00 -O_3 B_2 Sb3 X 1.0 -3 180.00 -O_R B_2 Sb3 X 1/2 -6 0.00 -O_2 B_2 Sb3 X 1/2 -6 0.00 -Al3 B_2 Sb3 X 1.0 -3 180.00 -Si3 B_2 Sb3 X 1.0 -3 180.00 -P_3 B_2 Sb3 X 1.0 -3 180.00 -S_3 B_2 Sb3 X 1.0 -3 180.00 -Ga3 B_2 Sb3 X 1.0 -3 180.00 -Ge3 B_2 Sb3 X 1.0 -3 180.00 -As3 B_2 Sb3 X 1.0 -3 180.00 -Se3 B_2 Sb3 X 1.0 -3 180.00 -In3 B_2 Sb3 X 1.0 -3 180.00 -Sn3 B_2 Sb3 X 1.0 -3 180.00 -Sb3 B_2 Sb3 X 1.0 -3 180.00 -Te3 B_2 Sb3 X 1.0 -3 180.00 -F_ B_2 Sb3 X 1.0 -3 180.00 -Cl B_2 Sb3 X 1.0 -3 180.00 -Br B_2 Sb3 X 1.0 -3 180.00 -I_ B_2 Sb3 X 1.0 -3 180.00 -H_ B_2 Sb3 X 1.0 -3 180.00 -H___A B_2 Sb3 X 1.0 -3 180.00 -H___b B_2 Sb3 X 1.0 -3 180.00 -C_11 B_2 Sb3 X 1.0 -3 180.00 -C_1 B_2 Sb3 X 1.0 -3 180.00 -N_1 B_2 Sb3 X 1.0 -3 180.00 -O_1 B_2 Sb3 X 1.0 -3 180.00 -X Sb3 C_31 X 1.0 -3 180.00 -X Sb3 C_3 X 1.0 -3 180.00 -B_3 C_21 Sb3 X 1.0 -3 180.00 -B_2 C_21 Sb3 X 1/2 -6 0.00 -C_34 C_21 Sb3 X 1.0 -3 180.00 -C_33 C_21 Sb3 X 1.0 -3 180.00 -C_32 C_21 Sb3 X 1.0 -3 180.00 -C_31 C_21 Sb3 X 1.0 -3 180.00 -C_3 C_21 Sb3 X 1.0 -3 180.00 -C_22 C_21 Sb3 X 1/2 -6 0.00 -C_21 C_21 Sb3 X 1/2 -6 0.00 -C_2 C_21 Sb3 X 1/2 -6 0.00 -C_R2 C_21 Sb3 X 1/2 -6 0.00 -C_R1 C_21 Sb3 X 1/2 -6 0.00 -C_R C_21 Sb3 X 1/2 -6 0.00 -N_3 C_21 Sb3 X 1.0 -3 180.00 -N_R C_21 Sb3 X 1/2 -6 0.00 -N_2 C_21 Sb3 X 1/2 -6 0.00 -O_3 C_21 Sb3 X 1.0 -3 180.00 -O_R C_21 Sb3 X 1/2 -6 0.00 -O_2 C_21 Sb3 X 1/2 -6 0.00 -Al3 C_21 Sb3 X 1.0 -3 180.00 -Si3 C_21 Sb3 X 1.0 -3 180.00 -P_3 C_21 Sb3 X 1.0 -3 180.00 -S_3 C_21 Sb3 X 1.0 -3 180.00 -Ga3 C_21 Sb3 X 1.0 -3 180.00 -Ge3 C_21 Sb3 X 1.0 -3 180.00 -As3 C_21 Sb3 X 1.0 -3 180.00 -Se3 C_21 Sb3 X 1.0 -3 180.00 -In3 C_21 Sb3 X 1.0 -3 180.00 -Sn3 C_21 Sb3 X 1.0 -3 180.00 -Sb3 C_21 Sb3 X 1.0 -3 180.00 -Te3 C_21 Sb3 X 1.0 -3 180.00 -F_ C_21 Sb3 X 1.0 -3 180.00 -Cl C_21 Sb3 X 1.0 -3 180.00 -Br C_21 Sb3 X 1.0 -3 180.00 -I_ C_21 Sb3 X 1.0 -3 180.00 -H_ C_21 Sb3 X 1.0 -3 180.00 -H___A C_21 Sb3 X 1.0 -3 180.00 -H___b C_21 Sb3 X 1.0 -3 180.00 -C_11 C_21 Sb3 X 1.0 -3 180.00 -C_1 C_21 Sb3 X 1.0 -3 180.00 -N_1 C_21 Sb3 X 1.0 -3 180.00 -O_1 C_21 Sb3 X 1.0 -3 180.00 -B_3 C_2 Sb3 X 1.0 -3 180.00 -B_2 C_2 Sb3 X 1/2 -6 0.00 -C_34 C_2 Sb3 X 1.0 -3 180.00 -C_33 C_2 Sb3 X 1.0 -3 180.00 -C_32 C_2 Sb3 X 1.0 -3 180.00 -C_31 C_2 Sb3 X 1.0 -3 180.00 -C_3 C_2 Sb3 X 1.0 -3 180.00 -C_22 C_2 Sb3 X 1/2 -6 0.00 -C_21 C_2 Sb3 X 1/2 -6 0.00 -C_2 C_2 Sb3 X 1/2 -6 0.00 -C_R2 C_2 Sb3 X 1/2 -6 0.00 -C_R1 C_2 Sb3 X 1/2 -6 0.00 -C_R C_2 Sb3 X 1/2 -6 0.00 -N_3 C_2 Sb3 X 1.0 -3 180.00 -N_R C_2 Sb3 X 1/2 -6 0.00 -N_2 C_2 Sb3 X 1/2 -6 0.00 -O_3 C_2 Sb3 X 1.0 -3 180.00 -O_R C_2 Sb3 X 1/2 -6 0.00 -O_2 C_2 Sb3 X 1/2 -6 0.00 -Al3 C_2 Sb3 X 1.0 -3 180.00 -Si3 C_2 Sb3 X 1.0 -3 180.00 -P_3 C_2 Sb3 X 1.0 -3 180.00 -S_3 C_2 Sb3 X 1.0 -3 180.00 -Ga3 C_2 Sb3 X 1.0 -3 180.00 -Ge3 C_2 Sb3 X 1.0 -3 180.00 -As3 C_2 Sb3 X 1.0 -3 180.00 -Se3 C_2 Sb3 X 1.0 -3 180.00 -In3 C_2 Sb3 X 1.0 -3 180.00 -Sn3 C_2 Sb3 X 1.0 -3 180.00 -Sb3 C_2 Sb3 X 1.0 -3 180.00 -Te3 C_2 Sb3 X 1.0 -3 180.00 -F_ C_2 Sb3 X 1.0 -3 180.00 -Cl C_2 Sb3 X 1.0 -3 180.00 -Br C_2 Sb3 X 1.0 -3 180.00 -I_ C_2 Sb3 X 1.0 -3 180.00 -H_ C_2 Sb3 X 1.0 -3 180.00 -H___A C_2 Sb3 X 1.0 -3 180.00 -H___b C_2 Sb3 X 1.0 -3 180.00 -C_11 C_2 Sb3 X 1.0 -3 180.00 -C_1 C_2 Sb3 X 1.0 -3 180.00 -N_1 C_2 Sb3 X 1.0 -3 180.00 -O_1 C_2 Sb3 X 1.0 -3 180.00 -B_3 C_R1 Sb3 X 1.0 -3 180.00 -B_2 C_R1 Sb3 X 1/2 -6 0.00 -C_34 C_R1 Sb3 X 1.0 -3 180.00 -C_33 C_R1 Sb3 X 1.0 -3 180.00 -C_32 C_R1 Sb3 X 1.0 -3 180.00 -C_31 C_R1 Sb3 X 1.0 -3 180.00 -C_3 C_R1 Sb3 X 1.0 -3 180.00 -C_22 C_R1 Sb3 X 1/2 -6 0.00 -C_21 C_R1 Sb3 X 1/2 -6 0.00 -C_2 C_R1 Sb3 X 1/2 -6 0.00 -C_R2 C_R1 Sb3 X 1/2 -6 0.00 -C_R1 C_R1 Sb3 X 1/2 -6 0.00 -C_R C_R1 Sb3 X 1/2 -6 0.00 -N_3 C_R1 Sb3 X 1.0 -3 180.00 -N_R C_R1 Sb3 X 1/2 -6 0.00 -N_2 C_R1 Sb3 X 1/2 -6 0.00 -O_3 C_R1 Sb3 X 1.0 -3 180.00 -O_R C_R1 Sb3 X 1/2 -6 0.00 -O_2 C_R1 Sb3 X 1/2 -6 0.00 -Al3 C_R1 Sb3 X 1.0 -3 180.00 -Si3 C_R1 Sb3 X 1.0 -3 180.00 -P_3 C_R1 Sb3 X 1.0 -3 180.00 -S_3 C_R1 Sb3 X 1.0 -3 180.00 -Ga3 C_R1 Sb3 X 1.0 -3 180.00 -Ge3 C_R1 Sb3 X 1.0 -3 180.00 -As3 C_R1 Sb3 X 1.0 -3 180.00 -Se3 C_R1 Sb3 X 1.0 -3 180.00 -In3 C_R1 Sb3 X 1.0 -3 180.00 -Sn3 C_R1 Sb3 X 1.0 -3 180.00 -Sb3 C_R1 Sb3 X 1.0 -3 180.00 -Te3 C_R1 Sb3 X 1.0 -3 180.00 -F_ C_R1 Sb3 X 1.0 -3 180.00 -Cl C_R1 Sb3 X 1.0 -3 180.00 -Br C_R1 Sb3 X 1.0 -3 180.00 -I_ C_R1 Sb3 X 1.0 -3 180.00 -H_ C_R1 Sb3 X 1.0 -3 180.00 -H___A C_R1 Sb3 X 1.0 -3 180.00 -H___b C_R1 Sb3 X 1.0 -3 180.00 -C_11 C_R1 Sb3 X 1.0 -3 180.00 -C_1 C_R1 Sb3 X 1.0 -3 180.00 -N_1 C_R1 Sb3 X 1.0 -3 180.00 -O_1 C_R1 Sb3 X 1.0 -3 180.00 -B_3 C_R Sb3 X 1.0 -3 180.00 -B_2 C_R Sb3 X 1/2 -6 0.00 -C_34 C_R Sb3 X 1.0 -3 180.00 -C_33 C_R Sb3 X 1.0 -3 180.00 -C_32 C_R Sb3 X 1.0 -3 180.00 -C_31 C_R Sb3 X 1.0 -3 180.00 -C_3 C_R Sb3 X 1.0 -3 180.00 -C_22 C_R Sb3 X 1/2 -6 0.00 -C_21 C_R Sb3 X 1/2 -6 0.00 -C_2 C_R Sb3 X 1/2 -6 0.00 -C_R2 C_R Sb3 X 1/2 -6 0.00 -C_R1 C_R Sb3 X 1/2 -6 0.00 -C_R C_R Sb3 X 1/2 -6 0.00 -N_3 C_R Sb3 X 1.0 -3 180.00 -N_R C_R Sb3 X 1/2 -6 0.00 -N_2 C_R Sb3 X 1/2 -6 0.00 -O_3 C_R Sb3 X 1.0 -3 180.00 -O_R C_R Sb3 X 1/2 -6 0.00 -O_2 C_R Sb3 X 1/2 -6 0.00 -Al3 C_R Sb3 X 1.0 -3 180.00 -Si3 C_R Sb3 X 1.0 -3 180.00 -P_3 C_R Sb3 X 1.0 -3 180.00 -S_3 C_R Sb3 X 1.0 -3 180.00 -Ga3 C_R Sb3 X 1.0 -3 180.00 -Ge3 C_R Sb3 X 1.0 -3 180.00 -As3 C_R Sb3 X 1.0 -3 180.00 -Se3 C_R Sb3 X 1.0 -3 180.00 -In3 C_R Sb3 X 1.0 -3 180.00 -Sn3 C_R Sb3 X 1.0 -3 180.00 -Sb3 C_R Sb3 X 1.0 -3 180.00 -Te3 C_R Sb3 X 1.0 -3 180.00 -F_ C_R Sb3 X 1.0 -3 180.00 -Cl C_R Sb3 X 1.0 -3 180.00 -Br C_R Sb3 X 1.0 -3 180.00 -I_ C_R Sb3 X 1.0 -3 180.00 -H_ C_R Sb3 X 1.0 -3 180.00 -H___A C_R Sb3 X 1.0 -3 180.00 -H___b C_R Sb3 X 1.0 -3 180.00 -C_11 C_R Sb3 X 1.0 -3 180.00 -C_1 C_R Sb3 X 1.0 -3 180.00 -N_1 C_R Sb3 X 1.0 -3 180.00 -O_1 C_R Sb3 X 1.0 -3 180.00 -X Sb3 N_3 X 1.0 -3 180.00 -B_3 N_R Sb3 X 1.0 -3 180.00 -B_2 N_R Sb3 X 1/2 -6 0.00 -C_34 N_R Sb3 X 1.0 -3 180.00 -C_33 N_R Sb3 X 1.0 -3 180.00 -C_32 N_R Sb3 X 1.0 -3 180.00 -C_31 N_R Sb3 X 1.0 -3 180.00 -C_3 N_R Sb3 X 1.0 -3 180.00 -C_22 N_R Sb3 X 1/2 -6 0.00 -C_21 N_R Sb3 X 1/2 -6 0.00 -C_2 N_R Sb3 X 1/2 -6 0.00 -C_R2 N_R Sb3 X 1/2 -6 0.00 -C_R1 N_R Sb3 X 1/2 -6 0.00 -C_R N_R Sb3 X 1/2 -6 0.00 -N_3 N_R Sb3 X 1.0 -3 180.00 -N_R N_R Sb3 X 1/2 -6 0.00 -N_2 N_R Sb3 X 1/2 -6 0.00 -O_3 N_R Sb3 X 1.0 -3 180.00 -O_R N_R Sb3 X 1/2 -6 0.00 -O_2 N_R Sb3 X 1/2 -6 0.00 -Al3 N_R Sb3 X 1.0 -3 180.00 -Si3 N_R Sb3 X 1.0 -3 180.00 -P_3 N_R Sb3 X 1.0 -3 180.00 -S_3 N_R Sb3 X 1.0 -3 180.00 -Ga3 N_R Sb3 X 1.0 -3 180.00 -Ge3 N_R Sb3 X 1.0 -3 180.00 -As3 N_R Sb3 X 1.0 -3 180.00 -Se3 N_R Sb3 X 1.0 -3 180.00 -In3 N_R Sb3 X 1.0 -3 180.00 -Sn3 N_R Sb3 X 1.0 -3 180.00 -Sb3 N_R Sb3 X 1.0 -3 180.00 -Te3 N_R Sb3 X 1.0 -3 180.00 -F_ N_R Sb3 X 1.0 -3 180.00 -Cl N_R Sb3 X 1.0 -3 180.00 -Br N_R Sb3 X 1.0 -3 180.00 -I_ N_R Sb3 X 1.0 -3 180.00 -H_ N_R Sb3 X 1.0 -3 180.00 -H___A N_R Sb3 X 1.0 -3 180.00 -H___b N_R Sb3 X 1.0 -3 180.00 -C_11 N_R Sb3 X 1.0 -3 180.00 -C_1 N_R Sb3 X 1.0 -3 180.00 -N_1 N_R Sb3 X 1.0 -3 180.00 -O_1 N_R Sb3 X 1.0 -3 180.00 -B_3 N_2 Sb3 X 1.0 -3 180.00 -B_2 N_2 Sb3 X 1/2 -6 0.00 -C_34 N_2 Sb3 X 1.0 -3 180.00 -C_33 N_2 Sb3 X 1.0 -3 180.00 -C_32 N_2 Sb3 X 1.0 -3 180.00 -C_31 N_2 Sb3 X 1.0 -3 180.00 -C_3 N_2 Sb3 X 1.0 -3 180.00 -C_22 N_2 Sb3 X 1/2 -6 0.00 -C_21 N_2 Sb3 X 1/2 -6 0.00 -C_2 N_2 Sb3 X 1/2 -6 0.00 -C_R2 N_2 Sb3 X 1/2 -6 0.00 -C_R1 N_2 Sb3 X 1/2 -6 0.00 -C_R N_2 Sb3 X 1/2 -6 0.00 -N_3 N_2 Sb3 X 1.0 -3 180.00 -N_R N_2 Sb3 X 1/2 -6 0.00 -N_2 N_2 Sb3 X 1/2 -6 0.00 -O_3 N_2 Sb3 X 1.0 -3 180.00 -O_R N_2 Sb3 X 1/2 -6 0.00 -O_2 N_2 Sb3 X 1/2 -6 0.00 -Al3 N_2 Sb3 X 1.0 -3 180.00 -Si3 N_2 Sb3 X 1.0 -3 180.00 -P_3 N_2 Sb3 X 1.0 -3 180.00 -S_3 N_2 Sb3 X 1.0 -3 180.00 -Ga3 N_2 Sb3 X 1.0 -3 180.00 -Ge3 N_2 Sb3 X 1.0 -3 180.00 -As3 N_2 Sb3 X 1.0 -3 180.00 -Se3 N_2 Sb3 X 1.0 -3 180.00 -In3 N_2 Sb3 X 1.0 -3 180.00 -Sn3 N_2 Sb3 X 1.0 -3 180.00 -Sb3 N_2 Sb3 X 1.0 -3 180.00 -Te3 N_2 Sb3 X 1.0 -3 180.00 -F_ N_2 Sb3 X 1.0 -3 180.00 -Cl N_2 Sb3 X 1.0 -3 180.00 -Br N_2 Sb3 X 1.0 -3 180.00 -I_ N_2 Sb3 X 1.0 -3 180.00 -H_ N_2 Sb3 X 1.0 -3 180.00 -H___A N_2 Sb3 X 1.0 -3 180.00 -H___b N_2 Sb3 X 1.0 -3 180.00 -C_11 N_2 Sb3 X 1.0 -3 180.00 -C_1 N_2 Sb3 X 1.0 -3 180.00 -N_1 N_2 Sb3 X 1.0 -3 180.00 -O_1 N_2 Sb3 X 1.0 -3 180.00 -X Sb3 O_3 X 1.0 -3 180.00 -B_3 O_R Sb3 X 1.0 -3 180.00 -B_2 O_R Sb3 X 1/2 -6 0.00 -C_34 O_R Sb3 X 1.0 -3 180.00 -C_33 O_R Sb3 X 1.0 -3 180.00 -C_32 O_R Sb3 X 1.0 -3 180.00 -C_31 O_R Sb3 X 1.0 -3 180.00 -C_3 O_R Sb3 X 1.0 -3 180.00 -C_22 O_R Sb3 X 1/2 -6 0.00 -C_21 O_R Sb3 X 1/2 -6 0.00 -C_2 O_R Sb3 X 1/2 -6 0.00 -C_R2 O_R Sb3 X 1/2 -6 0.00 -C_R1 O_R Sb3 X 1/2 -6 0.00 -C_R O_R Sb3 X 1/2 -6 0.00 -N_3 O_R Sb3 X 1.0 -3 180.00 -N_R O_R Sb3 X 1/2 -6 0.00 -N_2 O_R Sb3 X 1/2 -6 0.00 -O_3 O_R Sb3 X 1.0 -3 180.00 -O_R O_R Sb3 X 1/2 -6 0.00 -O_2 O_R Sb3 X 1/2 -6 0.00 -Al3 O_R Sb3 X 1.0 -3 180.00 -Si3 O_R Sb3 X 1.0 -3 180.00 -P_3 O_R Sb3 X 1.0 -3 180.00 -S_3 O_R Sb3 X 1.0 -3 180.00 -Ga3 O_R Sb3 X 1.0 -3 180.00 -Ge3 O_R Sb3 X 1.0 -3 180.00 -As3 O_R Sb3 X 1.0 -3 180.00 -Se3 O_R Sb3 X 1.0 -3 180.00 -In3 O_R Sb3 X 1.0 -3 180.00 -Sn3 O_R Sb3 X 1.0 -3 180.00 -Sb3 O_R Sb3 X 1.0 -3 180.00 -Te3 O_R Sb3 X 1.0 -3 180.00 -F_ O_R Sb3 X 1.0 -3 180.00 -Cl O_R Sb3 X 1.0 -3 180.00 -Br O_R Sb3 X 1.0 -3 180.00 -I_ O_R Sb3 X 1.0 -3 180.00 -H_ O_R Sb3 X 1.0 -3 180.00 -H___A O_R Sb3 X 1.0 -3 180.00 -H___b O_R Sb3 X 1.0 -3 180.00 -C_11 O_R Sb3 X 1.0 -3 180.00 -C_1 O_R Sb3 X 1.0 -3 180.00 -N_1 O_R Sb3 X 1.0 -3 180.00 -O_1 O_R Sb3 X 1.0 -3 180.00 -B_3 O_2 Sb3 X 1.0 -3 180.00 -B_2 O_2 Sb3 X 1/2 -6 0.00 -C_34 O_2 Sb3 X 1.0 -3 180.00 -C_33 O_2 Sb3 X 1.0 -3 180.00 -C_32 O_2 Sb3 X 1.0 -3 180.00 -C_31 O_2 Sb3 X 1.0 -3 180.00 -C_3 O_2 Sb3 X 1.0 -3 180.00 -C_22 O_2 Sb3 X 1/2 -6 0.00 -C_21 O_2 Sb3 X 1/2 -6 0.00 -C_2 O_2 Sb3 X 1/2 -6 0.00 -C_R2 O_2 Sb3 X 1/2 -6 0.00 -C_R1 O_2 Sb3 X 1/2 -6 0.00 -C_R O_2 Sb3 X 1/2 -6 0.00 -N_3 O_2 Sb3 X 1.0 -3 180.00 -N_R O_2 Sb3 X 1/2 -6 0.00 -N_2 O_2 Sb3 X 1/2 -6 0.00 -O_3 O_2 Sb3 X 1.0 -3 180.00 -O_R O_2 Sb3 X 1/2 -6 0.00 -O_2 O_2 Sb3 X 1/2 -6 0.00 -Al3 O_2 Sb3 X 1.0 -3 180.00 -Si3 O_2 Sb3 X 1.0 -3 180.00 -P_3 O_2 Sb3 X 1.0 -3 180.00 -S_3 O_2 Sb3 X 1.0 -3 180.00 -Ga3 O_2 Sb3 X 1.0 -3 180.00 -Ge3 O_2 Sb3 X 1.0 -3 180.00 -As3 O_2 Sb3 X 1.0 -3 180.00 -Se3 O_2 Sb3 X 1.0 -3 180.00 -In3 O_2 Sb3 X 1.0 -3 180.00 -Sn3 O_2 Sb3 X 1.0 -3 180.00 -Sb3 O_2 Sb3 X 1.0 -3 180.00 -Te3 O_2 Sb3 X 1.0 -3 180.00 -F_ O_2 Sb3 X 1.0 -3 180.00 -Cl O_2 Sb3 X 1.0 -3 180.00 -Br O_2 Sb3 X 1.0 -3 180.00 -I_ O_2 Sb3 X 1.0 -3 180.00 -H_ O_2 Sb3 X 1.0 -3 180.00 -H___A O_2 Sb3 X 1.0 -3 180.00 -H___b O_2 Sb3 X 1.0 -3 180.00 -C_11 O_2 Sb3 X 1.0 -3 180.00 -C_1 O_2 Sb3 X 1.0 -3 180.00 -N_1 O_2 Sb3 X 1.0 -3 180.00 -O_1 O_2 Sb3 X 1.0 -3 180.00 -X Sb3 Al3 X 1.0 -3 180.00 -X Sb3 Si3 X 1.0 -3 180.00 -X Sb3 P_3 X 1.0 -3 180.00 -X Sb3 S_3 X 1.0 -3 180.00 -X Sb3 Ga3 X 1.0 -3 180.00 -X Sb3 Ge3 X 1.0 -3 180.00 -X Sb3 As3 X 1.0 -3 180.00 -X Sb3 Se3 X 1.0 -3 180.00 -X Sb3 In3 X 1.0 -3 180.00 -X Sb3 Sn3 X 1.0 -3 180.00 -X Sb3 Sb3 X 1.0 -3 180.00 -X Te3 B_3 X 1.0 -3 180.00 -X Te3 B_2 X 1.0 -2 0.00 -X Te3 C_31 X 1.0 -3 180.00 -X Te3 C_3 X 1.0 -3 180.00 -X Te3 C_21 X 1.0 -2 0.00 -X Te3 C_2 X 1.0 -2 0.00 -X Te3 C_R1 X 1.0 -2 0.00 -X Te3 C_R X 1.0 -2 0.00 -X Te3 N_3 X 1.0 -3 180.00 -X Te3 N_R X 1.0 -2 0.00 -X Te3 N_2 X 1.0 -2 0.00 -X Te3 O_3 X 1.0 -2 0.00 -X Te3 O_R X 1.0 -2 0.00 -X Te3 O_2 X 1.0 -2 0.00 -X Te3 Al3 X 1.0 -3 180.00 -X Te3 Si3 X 1.0 -3 180.00 -X Te3 P_3 X 1.0 -3 180.00 -X Te3 S_3 X 1.0 -2 0.00 -X Te3 Ga3 X 1.0 -3 180.00 -X Te3 Ge3 X 1.0 -3 180.00 -X Te3 As3 X 1.0 -3 180.00 -X Te3 Se3 X 1.0 -2 0.00 -X Te3 In3 X 1.0 -3 180.00 -X Te3 Sn3 X 1.0 -3 180.00 -X Te3 Sb3 X 1.0 -3 180.00 -X Te3 Te3 X 1.0 -2 0.00 -torsion bond kcal dreiding double -X B_2 B_2 X 22.5 -2 0.00 -X C_21 B_2 X 22.5 -2 0.00 -X C_21 C_21 X 22.5 -2 0.00 -X C_2 B_2 X 22.5 -2 0.00 -X C_2 C_21 X 22.5 -2 0.00 -X C_2 C_2 X 22.5 -2 0.00 -X C_R1 B_2 X 22.5 -2 0.00 -X C_R1 C_21 X 22.5 -2 0.00 -X C_R1 C_2 X 22.5 -2 0.00 -X C_R1 C_R1 X 22.5 -2 0.00 -X C_R B_2 X 22.5 -2 0.00 -X C_R C_21 X 22.5 -2 0.00 -X C_R C_2 X 22.5 -2 0.00 -X C_R C_R1 X 22.5 -2 0.00 -X C_R C_R X 22.5 -2 0.00 -X N_R B_2 X 22.5 -2 0.00 -X N_R C_21 X 22.5 -2 0.00 -X N_R C_2 X 22.5 -2 0.00 -X N_R C_R1 X 22.5 -2 0.00 -X N_R C_R X 22.5 -2 0.00 -X N_R N_R X 22.5 -2 0.00 -X N_2 B_2 X 22.5 -2 0.00 -X N_2 C_21 X 22.5 -2 0.00 -X N_2 C_2 X 22.5 -2 0.00 -X N_2 C_R1 X 22.5 -2 0.00 -X N_2 C_R X 22.5 -2 0.00 -X N_2 N_R X 22.5 -2 0.00 -X N_2 N_2 X 22.5 -2 0.00 -X O_R B_2 X 22.5 -2 0.00 -X O_R C_21 X 22.5 -2 0.00 -X O_R C_2 X 22.5 -2 0.00 -X O_R C_R1 X 22.5 -2 0.00 -X O_R C_R X 22.5 -2 0.00 -X O_R N_R X 22.5 -2 0.00 -X O_R N_2 X 22.5 -2 0.00 -X O_R O_R X 22.5 -2 0.00 -X O_2 B_2 X 22.5 -2 0.00 -X O_2 C_21 X 22.5 -2 0.00 -X O_2 C_2 X 22.5 -2 0.00 -X O_2 C_R1 X 22.5 -2 0.00 -X O_2 C_R X 22.5 -2 0.00 -X O_2 N_R X 22.5 -2 0.00 -X O_2 N_2 X 22.5 -2 0.00 -X O_2 O_R X 22.5 -2 0.00 -X O_2 O_2 X 22.5 -2 0.00 -torsion bond kcal dreiding resonant -X C_R1 C_R1 X 12.5 -2 0.00 -X C_R C_R1 X 12.5 -2 0.00 -X C_R C_R X 12.5 -2 0.00 -X N_R C_R1 X 12.5 -2 0.00 -X N_R C_R X 12.5 -2 0.00 -X N_R N_R X 12.5 -2 0.00 -X O_R C_R1 X 12.5 -2 0.00 -X O_R C_R X 12.5 -2 0.00 -X O_R N_R X 12.5 -2 0.00 -X O_R O_R X 12.5 -2 0.00 -torsion bond kcal dreiding single exocyclic -X C_R1 C_R1 X 5.0 -2 0.00 -X C_R C_R1 X 5.0 -2 0.00 -X C_R C_R X 5.0 -2 0.00 -X N_R C_R1 X 5.0 -2 0.00 -X N_R C_R X 5.0 -2 0.00 -X N_R N_R X 5.0 -2 0.00 -X O_R C_R1 X 5.0 -2 0.00 -X O_R C_R X 5.0 -2 0.00 -X O_R N_R X 5.0 -2 0.00 -X O_R O_R X 5.0 -2 0.00 -epsilon kcal -H_ 0.0152 3.1950 -H___A 0.0001 3.1950 -H___b 0.0152 3.1950 -B_3 0.0950 4.0200 -B_2 0.0950 4.0200 -C_34 0.3016 4.2370 -C_33 0.2500 4.1524 -C_32 0.1984 4.0677 -C_31 0.1467 3.9830 -C_3 0.0951 3.8983 -C_R2 0.1984 4.0677 -C_R1 0.1356 4.2300 -C_R 0.0951 3.8983 -C_22 0.1984 4.0677 -C_21 0.1467 3.9830 -C_2 0.0951 3.8983 -C_11 0.1467 3.9830 -C_1 0.0951 3.8983 -N_3 0.0774 3.6621 -N_R 0.0774 3.6621 -N_2 0.0774 3.6621 -N_1 0.0774 3.6621 -O_3 0.0957 3.4046 -O_R 0.0957 3.4046 -O_2 0.0957 3.4046 -O_1 0.0957 3.4046 -F_ 0.0725 3.4720 -Cl 0.2833 3.9503 -Br 0.3700 3.9500 -I_ 0.5100 4.1500 -Al3 0.3100 4.3900 -Si3 0.3100 4.2700 -P_3 0.3200 4.1500 -S_3 0.3440 4.0300 -Ga3 0.4000 4.3900 -Ge3 0.4000 4.2700 -As3 0.4100 4.1500 -Se3 0.4300 4.0300 -In3 0.5500 4.5900 -Sn3 0.5500 4.4700 -Sb3 0.5500 4.3500 -Te3 0.5700 4.2300 -Na 0.5000 3.1440 -Ca 0.0500 3.4720 -Fe 0.0550 4.5400 -Zn 0.0550 4.5400 -Ti 0.0550 4.5400 -Tc 0.0550 4.5400 -Ru 0.0550 4.5400 -lennard epsilon 12 6 kcal x13 geometric all -0.0 12.0 -hydrogen-bond kcal 12 10 4 taper -H_ N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H_ I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___A I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b N_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_2 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_R O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b O_1 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b S_3 S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b F_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Cl Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b Br Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ N_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_2 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_R 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ O_1 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ S_3 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ F_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ Cl 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ Br 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -H___b I_ I_ 3741298.1709492207 593660.5362167358 105.0 115.0 & - 0.0 3.0 0.0 3.0 0.0 5.0 -inversion bond kcal -B_2 X X X 40.0 -C_R X X X 40.0 -C_R1 X X X 40.0 -C_R2 X X X 40.0 -C_2 X X X 40.0 -C_21 X X X 40.0 -C_22 X X X 40.0 -N_R X X X 40.0 -N_2 X X X 40.0 -O_R X X X 40.0 -O_2 X X X 40.0 -inversion squared bond kcal -C_31 X X X 40.0 54.736 diff --git a/cmd_line/gulp/Libraries/edip_marks.lib b/cmd_line/gulp/Libraries/edip_marks.lib deleted file mode 100644 index c804d13703b..00000000000 --- a/cmd_line/gulp/Libraries/edip_marks.lib +++ /dev/null @@ -1,13 +0,0 @@ -# -# EDIP potential for carbon from Nigel Marks (Curtin University) -# -# J. Phys. Conden. Matter, 14, 2901-2927 (2002) -# -species -C core -edip_coordination -C core C core 1.544 1.547 2.27 0.30 0.06 3.2 1.481 2.0 -edip_twobody -C core C core 20.09 0.9538 0.0490 1.257 1.892 0.170 -edip_threebody -C core C core C core 79.34 0.30 3.615 1.354 0.936 3.5 0.645 diff --git a/cmd_line/gulp/Libraries/eledata b/cmd_line/gulp/Libraries/eledata deleted file mode 100644 index 89390c4ecbf..00000000000 --- a/cmd_line/gulp/Libraries/eledata +++ /dev/null @@ -1,107 +0,0 @@ -Sym At.No. Mass Coval VDW Ionic -Ac 89 227.03 1.88 2.81 1.260 -Ag 47 107.87 1.59 2.37 1.290 -Al 13 26.98 1.35 2.05 0.675 -Am 95 243.00 1.51 2.25 1.350 -Ar 18 39.95 0.00 0.00 0.000 -As 33 74.92 1.21 2.20 0.720 -At 85 210.00 0.00 0.00 0.760 -Au 79 196.97 1.50 1.85 0.710 -B 5 10.81 0.83 1.70 0.250 -Ba 56 137.33 1.34 2.00 1.490 -Be 4 9.01 0.35 0.52 0.590 -Bi 83 208.98 1.54 2.30 1.170 -Bk 97 247.00 0.00 0.00 0.970 -Br 35 79.90 1.21 1.80 1.820 -C 6 12.01 0.77 1.53 0.300 -Ca 20 40.08 0.99 2.75 1.140 -Cd 48 112.41 1.69 2.52 1.090 -Ce 58 140.12 1.83 2.73 1.010 -Cf 98 251.00 0.00 0.00 0.961 -Cl 17 35.45 0.99 1.65 1.670 -Cm 96 247.00 0.00 0.00 0.990 -Co 27 58.93 1.33 1.99 0.790 -Cr 24 52.00 1.35 2.01 0.755 -Cs 55 132.91 1.67 2.49 1.810 -Cu 29 63.55 1.52 1.54 0.870 -Dy 66 162.50 1.75 2.61 1.052 -Er 68 167.26 1.73 2.58 1.030 -Es 99 252.00 0.00 0.00 0.000 -Eu 63 151.97 1.99 2.97 1.087 -F 9 19.00 0.71 1.30 1.190 -Fe 26 55.85 1.34 2.00 0.690 -Fm 100 257.00 0.00 0.00 0.000 -Fr 87 223.00 0.00 0.00 1.940 -Ga 31 69.72 1.22 1.82 0.760 -Gd 64 157.25 1.79 2.67 1.078 -Ge 32 72.61 1.17 1.75 0.670 -H 1 1.01 0.37 1.08 -0.240 -Ha 105 260.00 0.00 0.00 0.000 -He 2 4.00 0.00 1.00 0.000 -Hf 72 178.49 1.57 2.34 0.850 -Hg 80 200.59 1.70 1.90 1.160 -Ho 67 164.93 1.74 2.60 1.041 -I 53 126.91 1.40 2.05 2.060 -In 49 114.82 1.63 2.43 0.940 -Ir 77 192.22 1.32 1.97 0.710 -K 19 39.10 1.33 2.80 1.520 -Kr 36 83.80 1.89 2.82 0.000 -La 57 138.91 1.87 2.79 1.172 -Li 3 6.94 0.68 1.80 0.900 -Lr 103 260.00 0.00 0.00 0.000 -Lu 71 174.97 1.72 2.57 1.001 -Md 101 258.00 0.00 0.00 0.000 -Mg 12 24.31 1.10 1.64 0.860 -Mn 25 54.94 1.35 2.01 0.670 -Mo 42 95.94 1.47 2.19 0.730 -N 7 14.01 0.75 1.48 1.320 -Na 11 22.99 0.97 2.30 1.160 -Nb 41 92.91 1.48 2.21 0.780 -Nd 60 144.24 1.81 2.70 1.123 -Ne 10 20.18 0.00 0.00 0.000 -Ni 28 58.69 1.50 1.81 0.830 -No 102 259.00 0.00 1.24 1.240 -Np 93 237.05 1.55 2.31 0.850 -O 8 16.00 0.73 1.36 1.260 -Os 76 190.20 1.37 2.04 0.530 -P 15 30.97 1.05 1.75 0.310 -Pa 91 231.04 1.61 2.40 0.920 -Pb 82 207.20 1.54 2.30 1.330 -Pd 46 106.42 1.50 2.24 0.755 -Pm 61 145.00 1.80 2.69 1.110 -Po 84 209.00 1.68 2.51 0.810 -Pr 59 140.91 1.82 2.72 1.130 -Pt 78 195.08 1.50 1.97 0.710 -Pu 94 244.00 1.53 2.28 0.850 -Ra 88 226.03 1.90 2.84 1.620 -Rb 37 85.47 1.47 2.19 1.660 -Re 75 186.21 1.35 2.01 0.670 -Rf 104 261.00 0.00 0.00 0.000 -Rh 45 102.91 1.45 2.16 0.690 -Rn 86 222.00 0.00 0.00 0.000 -Ru 44 101.07 1.40 2.09 0.705 -S 16 32.07 1.02 1.70 1.700 -Sb 51 121.75 1.46 2.17 0.740 -Sc 21 44.96 1.44 2.15 0.885 -Se 34 78.96 1.22 2.00 1.840 -Si 14 28.09 1.20 2.10 0.400 -Sm 62 150.36 1.80 2.69 1.098 -Sn 50 118.71 1.46 2.18 0.830 -Sr 38 87.62 1.12 1.67 1.320 -Ta 73 180.95 1.43 2.13 0.780 -Tb 65 158.93 1.76 2.63 1.063 -Tc 43 98.00 1.35 2.01 0.700 -Te 52 127.60 1.47 2.20 2.070 -Th 90 232.04 1.79 2.67 0.000 -Ti 22 47.88 1.47 2.19 0.745 -Tl 81 204.38 1.55 2.31 1.025 -Tm 69 168.93 1.72 2.57 1.020 -U 92 238.03 1.58 2.36 1.030 -V 23 50.94 1.33 1.99 0.680 -W 74 183.85 1.37 2.04 0.650 -Xe 54 131.29 0.00 0.00 0.000 -Y 39 88.91 1.78 2.66 1.040 -Yb 70 173.04 1.94 2.90 1.008 -Zn 30 65.39 1.45 2.16 0.880 -Zr 40 91.22 1.56 2.33 0.860 -D 106 2.01 0.37 1.17 -0.240 diff --git a/cmd_line/gulp/Libraries/ffsioh.lib b/cmd_line/gulp/Libraries/ffsioh.lib deleted file mode 100644 index 431510b4339..00000000000 --- a/cmd_line/gulp/Libraries/ffsioh.lib +++ /dev/null @@ -1,58 +0,0 @@ -# -# FFSiOH force field library -# -# A. Pedone, G. Malavasi, M.C. Menziani, U. Segre, F. Musso, M. Corno, B. Civalleri and P. Ugliengo, -# Chem. Mater., 20, 2522-2531 (2008) -# -# Atom types: -# -# Si -# O1 => oxide oxygen -# O2 => hydroxyl oxygen -# H -# -keyword molq -# -# Charges -# -species 6 -Si core 2.722600 -O1 core 1.919810 -O1 shel -3.281110 -O2 core 1.429114 -O2 shel -2.767837 -H core 0.658073 -# -# Potentials -# -spring -O1 256.71027 -spring -O2 160.84247 -buck -O1 shel O1 shel 15039.909 0.227708 0.0000000 0.00 15.00 -buck -O1 shel O2 shel 6768.7644 0.245932 0.0000000 0.00 15.00 -buck -O2 shel O2 shel 1688.1482 0.292545 0.0000000 0.00 15.00 -buck -Si core O1 shel 8166.2632 0.193884 0.0000000 0.00 15.00 -morse intra bond -Si core O2 shel .04589720 2.6598 2.33921 0.0000 -morse intra bond -H core O2 shel .00935906 3.2461 1.76617 0.0000 -morse x12 -H core O2 shel .11097337 1.0230 2.33429 0.0000 & - 0.000 3.000 -morse x12 -H core O1 shel .00643903 1.8794 3.17953 0.0000 & - 0.000 4.000 -# -# The hydrogen bond term is available only in GULP3.1 version onwards -# However, this term has been necessary only for the simulation of the hydrogarnet -# defect because of the high interaction of OH groups in the 4-membered rings -# created by the substitution of 1 Si with 4 H -# -hydrogen-bond 12 10 4 -H core O2 shel O2 shel 3653.26 0.00000 & - 0.000 1.000 0.000 2.00 0.000 2.71 diff --git a/cmd_line/gulp/Libraries/finnissinclair.lib b/cmd_line/gulp/Libraries/finnissinclair.lib deleted file mode 100644 index 21afd23f32b..00000000000 --- a/cmd_line/gulp/Libraries/finnissinclair.lib +++ /dev/null @@ -1,95 +0,0 @@ -# -# Finnis-Sinclair - library of potentials for GULP -# -# all of the potentials come from -# from M.W. Finnis and J.E. Sinclair -# Philosophical Magazine A, Vol. 50, No. 1, 45-55 (1984) -# -# except for the BCC Fe potential which Finnis improved in 1985 -# published in M. Marchese, G. Jacucci, and C.P. Flynn -# Philosophical Magazine Letters, Vol. 57, No. 1, 25-30 (1988) -# -# ----- -# -# Charge -# -species -V core 0.000 -Nb core 0.000 -Ta core 0.000 -Cr core 0.000 -Mo core 0.000 -W core 0.000 -Fe core 0.000 - -# -# ----- -# -# Cutoff Distances -# -manybody -V core V core 0.0 3.692767 -Nb core Nb core 0.0 3.915354 -Ta core Ta core 0.0 4.076980 -Cr core Cr core 0.0 3.915720 -Mo core Mo core 0.0 4.114825 -W core W core 0.0 4.400224 -Fe core Fe core 0.0 3.569745 -# -# ----- -# -# Functional Term -# -eam_functional square_root -V core 2.010637 -Nb core 3.013789 -Ta core 2.591061 -Cr core 1.453418 -Mo core 1.887117 -W core 1.896373 -Fe core 1.828905 -# -# ----- -# -# Density Term -# -# the original formulation is -# phi = (r-d)^2 + beta*(r-d)^3/d -# -eam_density quadratic -V core 1 3.692767 -Nb core 1 3.915354 -Ta core 1 4.076980 -Cr core 1 3.915720 -Mo core 1 4.114825 -W core 1 4.400224 -Fe core 1 3.569745 -eam_density cubic -Cr core .459685575067 3.915720 -Fe core .504237697651 3.569745 -# -# ----- -# -# Repulsive Two-Body Components -# -# polynomial pair potential -# originally of form (r-c)^2*(c0 + c1*r + c2*r^2) -# would multiply to -# (c^2*c0)*r^0 + (-2*c*c0+c^2*c1)*r^1 + (c0-2*c*c1+c^2*c2)*r^2 + (c1-2*c*c2)*r^3 + c2*r^4 -# -polynomial -4 -V core V core -12.73076319 28.22720134 -17.95340464 4.5128168 & - -0.397637 0 3.80 -Nb core Nb core -27.58914346 48.51608152 -26.63774446 5.92313966 & - -0.4663764 0 4.20 -Ta core Ta core 21.44560597 -9.733318476 -1.15970374 1.0497211 & - -0.121735 0 4.20 -Cr core Cr core 245.0924727 -365.8022892 204.8618447 -50.99291496 & - 4.7578297 0 2.90 -Mo core Mo core 458.914449 -619.7043497 315.2384455 -71.45605965 & - 6.0804249 0 3.25 -W core W core 497.8597396 -663.0345724 332.6773121 -74.41886485 & - 6.2541999 0 3.25 -Fe core Fe core 14.3010494 -12.56494208 3.2340438 -0.09701 & - -0.0385607 0 3.40 diff --git a/cmd_line/gulp/Libraries/garofalini.lib b/cmd_line/gulp/Libraries/garofalini.lib deleted file mode 100644 index 19d32485af8..00000000000 --- a/cmd_line/gulp/Libraries/garofalini.lib +++ /dev/null @@ -1,95 +0,0 @@ -# -# Library of potentials for modelling glass systems -# -# NOTE : This potential set does not use an Ewald -# sum, but uses a q.q.erfc/r potential to -# represent the charge-charge interactions. -# -# NOTE : Ca, Na and H not parameterised for use at the -# same time in this file -# -# Refs: (aluminosilicate parameters in most refs) -# -# Na = D.M. Zirl and S.H. Garofalini, -# J. Am. Ceram. Soc., 75, 2353-2362 (1992) -# Ca = S. Blonski and S.H. Garofalini, -# J. Am. Ceram. Soc., 80, 1997-2004 (1997) -# H = S. Blonski and S.H. Garofalini, -# J. Phys. Chem., 100, 2201-2205 (1995) -# -# NOTE: The silica parameters differ between publications -# and the values from D.A. Litton and S.H. Garofalini, -# J. Appl. Phys., 89, 6013 (2001) are taken to be the -# definitive ones. -# -# Turn off Ewald sum and charged interactions -keyword noelectrostatics -# Charges on species -species -Ca core 2.0 -Al core 3.0 -Si core 4.0 -O core -2.0 -H core 1.0 -Na core 1.0 -# Truncated Coulomb potentials -qerfc pm -Ca core Ca core 230 5.5 -Ca core Al core 230 5.5 -Ca core Si core 230 5.5 -Ca core O core 234 5.5 -Al core Al core 235 5.5 -Al core Si core 233 5.5 -Al core O core 234 5.5 -Al core H core 231 5.5 -Si core Si core 230 5.5 -Si core O core 234 5.5 -Si core H core 231 5.5 -O core O core 234 5.5 -O core H core 226 5.5 -H core H core 210 5.5 -Na core Na core 230 5.5 -Na core Al core 230 5.5 -Na core Si core 230 5.5 -Na core O core 234 5.5 -# Buckingham repulsive terms -buckingham -Ca core Ca core 4369.0100 0.29 0.0 0.0 5.5 -Ca core Al core 1359.3878 0.29 0.0 0.0 5.5 -Ca core Si core 1382.4811 0.29 0.0 0.0 5.5 -Ca core O core 3557.6200 0.29 0.0 0.0 5.5 -Al core Al core 312.0700 0.29 0.0 0.0 5.5 -Al core Si core 1574.7178 0.29 0.0 0.0 5.5 -Al core O core 1554.1210 0.29 0.0 0.0 5.5 -Al core H core 31.2070 0.29 0.0 0.0 5.5 -Si core Si core 1171.5201 0.29 0.0 0.0 5.5 -Si core O core 1848.7174 0.29 0.0 0.0 5.5 -Si core H core 43.0664 0.29 0.0 0.0 5.5 -O core O core 452.5051 0.29 0.0 0.0 5.5 -O core H core 248.6324 0.29 0.0 0.0 5.5 -H core H core 21.2208 0.35 0.0 0.0 5.5 -Na core Na core 1347.5183 0.29 0.0 0.0 5.5 -Na core Al core 1359.3769 0.29 0.0 0.0 5.5 -Na core Si core 1248.9041 0.29 0.0 0.0 5.5 -Na core O core 1994.1273 0.29 0.0 0.0 5.5 -# Fermi-Dirac / complementary sigmoidal function -fermi -Si core H core -2.90492 6.0 2.20 5.5 -H core H core -3.29502 6.0 1.51 5.5 -H core H core 0.21676 2.0 2.42 5.5 -O core H core -1.30071 15.0 1.05 5.5 -O core H core 4.76918 3.2 1.50 5.5 -O core H core -0.52028 5.0 2.00 5.5 -# Three-body terms -sw3 -O core Al core Al core 6.241 109.5 2.00 2.60 2.60 5.20 -O core Al core Si core 6.241 109.5 2.00 2.60 2.60 5.20 -O core Al core H core 6.241 109.5 2.00 2.60 2.60 5.20 -O core Al core H core 156.035 109.5 1.20 1.50 1.50 3.00 -O core Si core Si core 1.872 109.5 2.00 2.60 2.60 5.20 -O core Si core H core 31.208 109.5 2.00 2.60 2.60 5.20 -O core Si core H core 156.035 109.5 1.20 1.50 1.50 3.00 -O core H core H core 218.450 104.5 1.30 1.60 1.60 3.20 -Si core O core O core 118.589 109.5 2.80 3.00 3.00 6.00 -sw3 modified -Al core O core O core 149.794 109.5 2.80 3.00 3.00 6.00 diff --git a/cmd_line/gulp/Libraries/glue.lib b/cmd_line/gulp/Libraries/glue.lib deleted file mode 100644 index 062f3a5bc97..00000000000 --- a/cmd_line/gulp/Libraries/glue.lib +++ /dev/null @@ -1,40 +0,0 @@ -# -# GLUE - library of potentials for GULP -# -# Glue model for Au -# -# from F. Ercolessi, M. Parrinello and E. Tosati -# Phil. Mag. A, 58, 213 (1988) -# -# These potentials use the Embedded Atom Model -# -species -Au core 0.000 -manybody -Au core Au core 0.0 3.9 -# -# EAM functional -# -eam_functional glue -Au core 9.358157767784574 12.0 - -0.0003090472511796849 -0.007558829951858879 -0.03902327808424106 & - 0.342 2.793388616771698 - 0.0003044398779375916 -0.004341701445034724 -0.08618226772941980 & - 0.0 3.30 - -0.004325981467602070 -0.08618226772941980 0.0 3.30 -# -# Density term -# -eam_density glue -Au core 2.878207441241723 3.5 3.9 - -4/3 0.75 -0.68 1.0 - -1.527241171296038 0.75 -0.68 1.0 - 6.132971688727435 5.578188675490974 0.0 0.0 -# -# Short-range term -# -srglue -Au core Au core 2.878207441241723 3.7 - -0.1211483464993159 -0.8333333333333333 0.7619231375231362 0.0 -0.08 - -0.9128915709636862 2.158417178555998 -1.096009851140349 -5/6 & - 0.7619231375231362 0.0 -0.08 diff --git a/cmd_line/gulp/Libraries/johnson.lib b/cmd_line/gulp/Libraries/johnson.lib deleted file mode 100644 index c27930a08ee..00000000000 --- a/cmd_line/gulp/Libraries/johnson.lib +++ /dev/null @@ -1,60 +0,0 @@ -# -# JOHNSON - library of potentials for GULP -# -# from R.A. Johnson -# Phys. Rev. B, 39, 12554 (1989) -# -# These potentials use the Embedded Atom Model -# -# NB: The library file is set up to run calculations -# involving a single metal species. To run an -# alloy it is important to add in the cross terms -# between the metals of interest. -# -species -Cu core 0.000 -Ag core 0.000 -Au core 0.000 -Ni core 0.000 -Pd core 0.000 -Pt core 0.000 -manybody -Cu core Cu core 0.0 12.0 -Ag core Ag core 0.0 12.0 -Au core Au core 0.0 12.0 -Ni core Ni core 0.0 12.0 -Pd core Pd core 0.0 12.0 -Pt core Pt core 0.0 12.0 -# -# EAM functional: -# F1 = 6 x phi_e probably should be = F0, but deviates due to -# rounding error. However, values are left at those given -# in the paper. -# -eam_functional johnson -Cu core 3.54 3.54 3.60 5.09 5.85 8.00 -Ag core 2.85 2.88 2.04 5.92 5.96 8.26 -Au core 3.93 3.90 2.76 6.37 6.67 8.20 -Ni core 4.45 4.44 4.92 4.98 6.41 8.86 -Pd core 3.91 3.90 3.24 6.42 5.91 8.23 -Pt core 5.77 5.70 4.56 6.44 6.69 8.57 -# -# Density term -# -eam_density exponential 0 -Cu core 0.30 2.288561366496 2.556191013989 -Ag core 0.17 2.060809983311 2.892066735053 -Au core 0.23 2.311961877703 2.884995667241 -Ni core 0.41 2.575315038299 2.489015869776 -Pd core 0.27 2.148586671883 2.750645378815 -Pt core 0.38 2.413543043948 2.771858582251 -# -# Repulsive two-body components -# -buckingham -Cu core Cu core 1758.765212354619 0.319523876748 0.0 12.0 -Ag core Ag core 1855.725168230905 0.350129144679 0.0 12.0 -Au core Au core 2366.617699766030 0.351828739907 0.0 12.0 -Ni core Ni core 5212.917230978366 0.280927299071 0.0 12.0 -Pd core Pd core 2438.691938858548 0.334221795724 0.0 12.0 -Pt core Pt core 5007.573300684413 0.323437407497 0.0 12.0 diff --git a/cmd_line/gulp/Libraries/kornyshev.lib b/cmd_line/gulp/Libraries/kornyshev.lib deleted file mode 100644 index 0a8ad90244c..00000000000 --- a/cmd_line/gulp/Libraries/kornyshev.lib +++ /dev/null @@ -1,56 +0,0 @@ -# -# Potentials for proton transport in water from the group of Alexei Kornyshev -# -# S. Walbran and A.A. Kornyshev, J. Chem. Phys. 114, 10039 (2001) -# -# O2 -> oxygen of water -# O3 -> oxygen of hydronium -# H -> hydrogen of either water or hydronium -# -keywords mole -species -H core 0.33 -O2 core 0.00 -O2 shel -0.66 -O3 core 0.67 -O3 shel -0.66 -# -# Intramolecular potentials for water -# -harmonic bond -O2 core H core 58.239544 1.00 0.0 -urey-bradley bond -O2 core H core H core 14.249371 1.633 -bcross intra -H core O2 core H core -9.168780 1.0 1.633 3.0 4.0 3.0 -bcross bond -O2 core H core H core 4.843413 1.0 1.0 3.0 3.0 6.0 -spring -O2 4.77355 635.96295 -# -# Intramolecular potentials for hydroxonium -# -morse bond -O3 core H core 11.547935 1.285 0.98 0.0 -three bond -O3 core H core H core 3.17731 116.0 -spring -O3 4.77355 635.96295 -# -# Intermolecular L-J -# -lennard 12 6 -O core O core 27293.01408 27.129145 0.0 12.0 -# -# Apply a tapered cutoff for smoothness -# -cutp 12.0 2.0 -# -# Setting of mass -# -element -mass H 1.008 -mass O 16.0 -end -shellmass -O 0.0125 diff --git a/cmd_line/gulp/Libraries/lewis.lib b/cmd_line/gulp/Libraries/lewis.lib deleted file mode 100644 index 43d2c8d11b6..00000000000 --- a/cmd_line/gulp/Libraries/lewis.lib +++ /dev/null @@ -1,86 +0,0 @@ -# -# LEWIS library - collection of potentials based -# around the Catlow oxygen-oxygen potential -# -# Taken from Tables 1 and 2 of Lewis and Catlow. -# Potentials derived using method (a) Extrapolation -# for systems with limited data - fit rho as being -# common to all related oxides and only fit A for -# each system (b) fitting of both A and rho where -# structures are of low symmetry. -# -# Reference: -# (1) G.V. Lewis and C.R.A. Catlow, J. Phys. C: Solid -# State Phys., 18, 1149-1161 (1985) -# -species -# Table 1 species -Ca_2+ core 2.00000 -Sc_2+ core 2.00000 -Ti_2+ core 2.00000 -V_2+ core 2.00000 -Cr_2+ core 2.00000 -Mn_2+ core 2.00000 -Fe_2+ core 2.00000 -Co_2+ core 2.00000 -Ni_2+ core 2.00000 -Zn_2+ core 2.00000 -Zr_4+ core 4.00000 -Cd_2+ core 2.00000 -Hf_4+ core 4.00000 -Ce_4+ core 4.00000 -Eu_2+ core 2.00000 -Tb_4+ core 4.00000 -Th_4+ core 4.00000 -U_4+ core 4.00000 -# Table 2 species -Sc_3+ core 3.00000 -Mn_3+ core 3.00000 -Y_3+ core 3.00000 -La_3+ core 3.00000 -Nd_3+ core 3.00000 -Eu_3+ core 3.00000 -Gd_3+ core 3.00000 -Ho_3+ core 3.00000 -Yb_3+ core 3.00000 -Lu_3+ core 3.00000 -Pu_3+ core 3.00000 -# Oxygen -O core 0.86902 -O shel -2.86902 -buckingham -# Table 1 potentials -Ca_2+ core O shel 1227.7 0.33720 0.00000 0.0 10.0 -Sc_2+ core O shel 838.6 0.33720 0.00000 0.0 10.0 -Ti_2+ core O shel 633.3 0.33720 0.00000 0.0 10.0 -V_2+ core O shel 557.8 0.33720 0.00000 0.0 10.0 -Cr_2+ core O shel 619.8 0.33720 0.00000 0.0 10.0 -Mn_2+ core O shel 832.7 0.33720 0.00000 0.0 10.0 -Fe_2+ core O shel 725.7 0.33720 0.00000 0.0 10.0 -Co_2+ core O shel 684.9 0.33720 0.00000 0.0 10.0 -Ni_2+ core O shel 641.2 0.33720 0.00000 0.0 10.0 -Zn_2+ core O shel 700.3 0.33720 0.00000 0.0 10.0 -Zr_4+ core O shel 1453.8 0.35000 0.00000 0.0 10.0 -Cd_2+ core O shel 868.3 0.35000 0.00000 0.0 10.0 -Hf_4+ core O shel 1454.6 0.35000 0.00000 0.0 10.0 -Ce_4+ core O shel 1017.4 0.39490 0.00000 0.0 10.0 -Eu_2+ core O shel 665.2 0.39490 0.00000 0.0 10.0 -Tb_4+ core O shel 905.3 0.39490 0.00000 0.0 10.0 -Th_4+ core O shel 1144.6 0.39490 0.00000 0.0 10.0 -U_4+ core O shel 1055.0 0.39490 0.00000 0.0 10.0 -# Table 1 potentials -Sc_3+ core O shel 1299.4 0.33120 0.00000 0.0 10.0 -Mn_3+ core O shel 1257.9 0.32140 0.00000 0.0 10.0 -Y_3+ core O shel 1345.1 0.34910 0.00000 0.0 10.0 -La_3+ core O shel 1439.7 0.36510 0.00000 0.0 10.0 -Nd_3+ core O shel 1379.9 0.36010 0.00000 0.0 10.0 -Eu_3+ core O shel 1358.0 0.35560 0.00000 0.0 10.0 -Gd_3+ core O shel 1336.8 0.35510 0.00000 0.0 10.0 -Ho_3+ core O shel 1350.2 0.34870 0.00000 0.0 10.0 -Yb_3+ core O shel 1309.6 0.34620 0.00000 0.0 10.0 -Lu_3+ core O shel 1347.1 0.34300 0.00000 0.0 10.0 -Pu_3+ core O shel 1376.2 0.35930 0.00000 0.0 10.0 -# Oxygen-oxygen potential -O shel O shel 22764.0 0.14900 27.87900 0.0 12.0 -spring -O 74.92 diff --git a/cmd_line/gulp/Libraries/meam_1nn.lib b/cmd_line/gulp/Libraries/meam_1nn.lib deleted file mode 100644 index c9d1d5e5709..00000000000 --- a/cmd_line/gulp/Libraries/meam_1nn.lib +++ /dev/null @@ -1,360 +0,0 @@ -# -# Modified Embedded Atom Model parameters -# -# M.I. Baskes, -# Modified embedded-atom potentials for cubic materials and impurities, -# Phys. Rev. B, 46, 2727 (1992) -# -# NB: In this first version of MEAM the value of rho0 is taken to be 1 -# -# Important: This original set of parameters has a number of failings and so -# the revised forms of MEAM involving second nearest neighbours -# are recommended instead. -# -# Also important: Note that the cut-offs used here are only approximately -# set and so the user may need to adjust according to their -# particular problem. -# -species -Cu core 0.0 -Ag core 0.0 -Au core 0.0 -Ni core 0.0 -Pd core 0.0 -Pt core 0.0 -Al core 0.0 -Pb core 0.0 -Rh core 0.0 -Ir core 0.0 -Li core 0.0 -Na core 0.0 -K core 0.0 -V core 0.0 -Nb core 0.0 -Ta core 0.0 -Cr core 0.0 -Mo core 0.0 -W core 0.0 -Fe core 0.0 -C core 0.0 -Si core 0.0 -Ge core 0.0 -H core 0.0 -N core 0.0 -O core 0.0 -manybody -Cu core Cu core 0.0 3.0 -Ag core Ag core 0.0 3.2 -Au core Au core 0.0 3.2 -Ni core Ni core 0.0 3.0 -Pd core Pd core 0.0 3.0 -Pt core Pt core 0.0 3.0 -Al core Al core 0.0 3.0 -Pb core Pb core 0.0 4.0 -Rh core Rh core 0.0 3.0 -Ir core Ir core 0.0 3.0 -Li core Li core 0.0 3.2 -Na core Na core 0.0 4.0 -K core K core 0.0 5.0 -V core V core 0.0 3.0 -Nb core Nb core 0.0 3.0 -Ta core Ta core 0.0 3.0 -Cr core Cr core 0.0 3.0 -Mo core Mo core 0.0 3.0 -W core W core 0.0 3.0 -Fe core Fe core 0.0 3.0 -C core C core 0.0 1.8 -Si core Si core 0.0 2.6 -Ge core Ge core 0.0 2.8 -H core H core 0.0 1.5 -N core N core 0.0 2.0 -O core O core 0.0 2.0 -# -# MEAM functional - here the parameter is A*E0 from the original paper -# -meam_functional baskes 3 t21 sum -Cu core 3.7878 12.0 - 1.00 3.14 2.49 2.95 -Ag core 3.0210 12.0 - 1.00 5.54 2.45 1.29 -Au core 4.0872 12.0 - 1.00 1.59 1.51 2.61 -Ni core 4.8950 12.0 - 1.00 3.57 1.60 3.70 -Pd core 3.9491 12.0 - 1.00 2.34 1.38 4.48 -Pt core 6.0008 12.0 - 1.00 2.73 -1.38 3.29 -Al core 3.8306 12.0 - 1.00 -1.78 -2.21 8.01 -Pb core 2.0604 12.0 - 1.00 2.74 3.06 1.20 -Rh core 6.0375 12.0 - 1.00 2.99 4.61 4.80 -Ir core 7.2765 12.0 - 1.00 1.50 8.10 4.80 -Li core 1.4355 8.0 - 1.00 0.26 0.44 -0.20 -Na core 1.0170 8.0 - 1.00 3.55 0.69 -0.20 -K core 0.86572 8.0 - 1.00 5.10 0.69 -0.20 -V core 5.3000 8.0 - 1.00 4.20 4.10 -1.00 -Nb core 7.4700 8.0 - 1.00 3.76 3.83 -1.00 -Ta core 8.00811 8.0 - 1.00 4.69 3.35 -1.50 -Cr core 3.8540 8.0 - 1.00 -0.21 12.26 -1.90 -Mo core 6.7419 8.0 - 1.00 3.48 9.49 -2.90 -W core 8.4868 8.0 - 1.00 3.16 8.25 -2.70 -Fe core 3.8181 8.0 - 1.00 3.94 4.12 -1.50 -C core 13.2660 4.0 - 1.00 5.57 1.94 -0.77 -Si core 4.6300 4.0 - 1.00 3.13 4.47 -1.80 -Ge core 3.8500 4.0 - 1.00 4.02 5.23 -1.60 -H core 5.5625 1.0 - 1.00 0.20 -0.10 0.00 -N core 7.3200 1.0 - 1.00 0.05 0.00 0.00 -O core 3.8370 1.0 - 1.00 0.09 0.10 0.00 -# -# MEAM density -# -meam_density baskes 3 -Cu core 1.0 3.63 2.56 - 1.0 2.20 2.56 - 1.0 6.00 2.56 - 1.0 2.20 2.56 -Ag core 1.0 4.46 2.88 - 1.0 2.20 2.88 - 1.0 6.00 2.88 - 1.0 2.20 2.88 -Au core 1.0 5.45 2.88 - 1.0 2.20 2.88 - 1.0 6.00 2.88 - 1.0 2.20 2.88 -Ni core 1.0 2.45 2.49 - 1.0 2.20 2.49 - 1.0 6.00 2.49 - 1.0 2.20 2.49 -Pd core 1.0 4.98 2.75 - 1.0 2.20 2.75 - 1.0 6.00 2.75 - 1.0 2.20 2.75 -Pt core 1.0 4.67 2.77 - 1.0 2.20 2.77 - 1.0 6.00 2.77 - 1.0 2.20 2.77 -Al core 1.0 2.21 2.86 - 1.0 2.20 2.86 - 1.0 6.00 2.86 - 1.0 2.20 2.86 -Pb core 1.0 5.31 3.50 - 1.0 2.20 3.50 - 1.0 6.00 3.50 - 1.0 2.20 3.50 -Rh core 1.0 1.13 2.69 - 1.0 1.00 2.69 - 1.0 2.00 2.69 - 1.0 1.00 2.69 -Ir core 1.0 1.13 2.72 - 1.0 1.00 2.72 - 1.0 2.00 2.72 - 1.0 1.00 2.72 -Li core 1.0 1.43 3.04 - 1.0 1.00 3.04 - 1.0 1.00 3.04 - 1.0 1.00 3.04 -Na core 1.0 2.31 3.72 - 1.0 1.00 3.72 - 1.0 1.00 3.72 - 1.0 1.00 3.72 -K core 1.0 2.69 4.63 - 1.0 1.00 4.63 - 1.0 1.00 4.63 - 1.0 1.00 4.63 -V core 1.0 4.11 2.63 - 1.0 1.00 2.63 - 1.0 1.00 2.63 - 1.0 1.00 2.63 -Nb core 1.0 4.37 2.86 - 1.0 1.00 2.86 - 1.0 1.00 2.86 - 1.0 1.00 2.86 -Ta core 1.0 3.71 2.86 - 1.0 1.00 2.86 - 1.0 1.00 2.86 - 1.0 1.00 2.86 -Cr core 1.0 3.22 2.50 - 1.0 1.00 2.50 - 1.0 1.00 2.50 - 1.0 1.00 2.50 -Mo core 1.0 4.48 2.73 - 1.0 1.00 2.73 - 1.0 1.00 2.73 - 1.0 1.00 2.73 -W core 1.0 3.98 2.74 - 1.0 1.00 2.74 - 1.0 1.00 2.74 - 1.0 1.00 2.74 -Fe core 1.0 2.94 2.48 - 1.0 1.00 2.48 - 1.0 1.00 2.48 - 1.0 1.00 2.48 -C core 1.0 5.50 1.54 - 1.0 4.30 1.54 - 1.0 3.10 1.54 - 1.0 6.00 1.54 -Si core 1.0 4.40 2.35 - 1.0 5.50 2.35 - 1.0 5.50 2.35 - 1.0 5.50 2.35 -Ge core 1.0 4.55 2.45 - 1.0 5.50 2.45 - 1.0 5.50 2.45 - 1.0 5.50 2.45 -meam_density baskes 2 -H core 1.0 2.96 0.74 - 1.0 3.00 0.74 - 1.0 3.00 0.74 -O core 1.0 6.49 1.21 - 1.0 6.50 1.21 - 1.0 6.50 1.21 -meam_density baskes 1 -N core 1.0 4.00 1.10 - 1.0 4.00 1.10 -# -# Effective twobody potential - depends on choice of reference phase -# -# -# FCC structures -# -baskes -Cu core Cu core 3.540 1.07 5.11 2.56 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 3.14 2.49 2.95 - 3.63 2.20 6.00 2.20 -Ag core Ag core 2.850 1.06 5.89 2.88 12 12.0 0.0 0.0 3.2 - 144.00 0.00 0.00 0.00 - 1.00 5.54 2.45 1.29 - 4.46 2.20 6.00 2.20 -Au core Au core 3.930 1.04 6.34 2.88 12 12.0 0.0 0.0 3.2 - 144.00 0.00 0.00 0.00 - 1.00 1.59 1.51 2.61 - 5.45 2.20 6.00 2.20 -Ni core Ni core 4.450 1.10 4.99 2.49 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 3.57 1.60 3.70 - 2.45 2.20 6.00 2.20 -Pd core Pd core 3.910 1.01 6.43 2.75 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 2.34 1.38 4.48 - 4.98 2.20 6.00 2.20 -Pt core Pt core 5.770 1.04 6.44 2.77 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 2.73 -1.38 3.29 - 4.67 2.20 6.00 2.20 -Al core Al core 3.580 1.07 4.61 2.86 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 -1.78 -2.21 8.01 - 2.21 2.20 6.00 2.20 -Pb core Pb core 2.040 1.01 6.06 3.50 12 12.0 0.0 0.0 4.0 - 144.00 0.00 0.00 0.00 - 1.00 2.74 3.06 1.20 - 5.31 2.20 6.00 2.20 -Rh core Rh core 5.750 1.05 6.00 2.69 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 2.99 4.61 4.80 - 1.13 1.00 2.00 1.00 -Ir core Ir core 6.930 1.05 6.52 2.72 12 12.0 0.0 0.0 3.0 - 144.00 0.00 0.00 0.00 - 1.00 1.50 8.10 4.80 - 1.13 1.00 2.00 1.00 -# -# BCC structures -# -baskes -Li core Li core 1.650 0.87 2.97 3.04 8 8.0 0.0 0.0 3.2 - 64.00 0.00 0.00 0.00 - 1.00 0.26 0.44 -0.20 - 1.43 1.00 1.00 1.00 -Na core Na core 1.130 0.90 3.64 3.72 8 8.0 0.0 0.0 4.0 - 64.00 0.00 0.00 0.00 - 1.00 3.55 0.69 -0.20 - 2.31 1.00 1.00 1.00 -K core K core 0.941 0.92 3.90 4.63 8 8.0 0.0 0.0 5.0 - 64.00 0.00 0.00 0.00 - 1.00 5.10 0.69 -0.20 - 2.69 1.00 1.00 1.00 -V core V core 5.300 1.00 4.83 2.63 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 4.20 4.10 -1.00 - 4.11 1.00 1.00 1.00 -Nb core Nb core 7.470 1.00 4.79 2.86 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 3.76 3.83 -1.00 - 4.37 1.00 1.00 1.00 -Ta core Ta core 8.089 0.99 4.90 2.86 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 4.69 3.35 -1.50 - 3.71 1.00 1.00 1.00 -Cr core Cr core 4.100 0.94 5.12 2.50 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 -0.21 12.26 -1.90 - 3.22 1.00 1.00 1.00 -Mo core Mo core 6.810 0.99 5.85 2.73 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 3.48 9.49 -2.90 - 4.48 1.00 1.00 1.00 -W core W core 8.660 0.98 5.63 2.74 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 3.16 8.25 -2.70 - 3.98 1.00 1.00 1.00 -Fe core Fe core 4.290 0.89 5.07 2.48 8 8.0 0.0 0.0 3.0 - 64.00 0.00 0.00 0.00 - 1.00 3.94 4.12 -1.50 - 2.94 1.00 1.00 1.00 -# -# Diamond structures -# -baskes -C core C core 7.370 1.80 4.31 1.54 4 4.0 0.0 0.0 1.8 - 16.00 0.00 0.00 32/9 - 1.00 5.57 1.94 -0.77 - 5.50 4.30 3.10 6.00 -Si core Si core 4.630 1.00 4.87 2.35 4 4.0 0.0 0.0 2.6 - 16.00 0.00 0.00 32/9 - 1.00 3.13 4.47 -1.80 - 4.40 5.50 5.50 5.50 -Ge core Ge core 3.850 1.00 4.98 2.45 4 4.0 0.0 0.0 2.8 - 16.00 0.00 0.00 32/9 - 1.00 4.02 5.23 -1.60 - 4.55 5.50 5.50 5.50 -# -# Dimer structures -# -baskes -H core H core 2.225 2.50 2.96 0.74 1 1.0 0.0 0.0 1.5 - 1.00 1.00 2/3 1.00 - 1.00 0.20 -0.10 0.00 - 2.96 3.00 3.00 3.00 -N core N core 4.880 1.50 5.96 1.10 1 1.0 0.0 0.0 2.0 - 1.00 1.00 2/3 1.00 - 1.00 0.05 0.00 0.00 - 4.00 4.00 4.00 4.00 -O core O core 2.558 1.50 6.49 1.21 1 1.0 0.0 0.0 2.0 - 1.00 1.00 2/3 1.00 - 1.00 0.09 0.10 0.00 - 6.49 6.50 6.50 6.50 -# -# Screening function from original paper -# -meam_screen 2.0 2.8 diff --git a/cmd_line/gulp/Libraries/meidavenport.lib b/cmd_line/gulp/Libraries/meidavenport.lib deleted file mode 100644 index 2c4e0291e7a..00000000000 --- a/cmd_line/gulp/Libraries/meidavenport.lib +++ /dev/null @@ -1,33 +0,0 @@ -# -# Mei-Davenport - library of potentials for GULP -# -# J. Mei and J.W. Davenport, -# Free-energy calculations and the melting point of Al, -# Phys. Rev. B, 46, 21 (1992) -# -# These potentials use the Embedded Atom Model for Al -# -species -Al core 0.000 -manybody -Al core Al core 0.0 5.58441 -# -# Taper -# -cutp 5.58441 mdf 0.57276 -# -# Functional -# -eam_functional mei-davenport -Al core 3.39 4.60 7.10 7.34759 7.35 0.1318 12.0 6.0 24.0 -# -# Density term -# -eam_density mei-davenport -Al core 0.64085 -6.83764 26.75616 -47.16495 36.18925 -8.60834 2.8638 -# -# Repulsive two-body components - -# second power is a dummy argument -# -mei-davenport -Al core Al core 0.1318 7.35 7.34759 2.8638 0.0 5.58441 diff --git a/cmd_line/gulp/Libraries/mox.lib b/cmd_line/gulp/Libraries/mox.lib deleted file mode 100644 index 2d9e5ab2a61..00000000000 --- a/cmd_line/gulp/Libraries/mox.lib +++ /dev/null @@ -1,499 +0,0 @@ -# -# Potentials for MOX fuels from the following papers: -# -# Tiwary, van de Walle, Jeon and Gronbech-Jensen, Phys. Rev. B 83, 094104 (2011) -# Tiwary, van de Walle and Gronbech-Jensen, Phys. Rev. B 80, 174302 (2009) -# - -species 4 -U 4 -Np 4 -Pu 4 -O -2 - -#order: -# U-U -# U-O -# O-O -# Pu-Pu -# U-Pu -# U-Np -# Np-Np -# O-Pu -# O-Np - -##### -####### -#### U-U potential -####### -##### -general 1 0 -U core U core 2.026709011e+04 0.0259 0 0 12 -general 1 0 -U core U core 56854.9027 0.0879 0 0 12 -general 1 0 -U core U core 31247.5598 0.2055 0 0 12 -general 1 0 -U core U core 3141.3711 0.4107 0 0 12 - -general 0 1 -U core U core 0 0.666 -.315 0 12 -general 1 0 -U core U core 300.6685 0.0032266 0 0 12 -general 0 0 -U core U core 46596.384 0.0032266 0 0 12 -general 1 0 -U core U core 1988.0 0.0115 0 0 12 -general 0 0 -U core U core 115613.06 0.0115 0 0 12 -general -1 0 -U core U core 2521300 0.0115 0 0 12 -general 1 0 -U core U core 4437.5 0.0303 0 0 12 -general 0 0 -U core U core 109750 0.0303 0 0 12 -general -1 0 -U core U core 1206500 0.0303 0 0 12 -general -2 0 -U core U core 6630900 0.0303 0 0 12 -general 1 0 -U core U core 3410.9 0.0725 0 0 12 -general 0 0 -U core U core 37655 0.0725 0 0 12 -general -1 0 -U core U core 194860 0.0725 0 0 12 -general -2 0 -U core U core 597580 0.0725 0 0 12 -general -3 0 -U core U core 1030800 0.0725 0 0 12 - -##### -####### -#### O-U potential -####### -##### - -general 1 0 -O core U core 2303.1 .0330 0 0 1.42 -general 1 0 -O core U core 6460.8 .1119 0 0 1.42 -general 1 0 -O core U core 3550.9 .2617 0 0 1.42 -general 1 0 -O core U core 357.0 .5231 0 0 1.42 - -general 0 1 -O core U core 0 .0666 -.4441 0 1.42 -general 1 0 -O core U core 436.2924 .1477 0 0 1.42 -general 1 0 -O core U core 139.2491 .0325 0 0 1.42 -general 0 0 -O core U core 1.9691e+03 .1477 0 0 1.42 -general 0 0 -O core U core 2.1417e+03 .0325 0 0 1.42 -general -1 0 -O core U core 3.3328e+03 .1477 0 0 1.42 - -general 0 1 -U core O core 0 0.666 -57.5198 0 1.42 -general 1 0 -U core O core -75.1671 0.0032266 0 0 1.42 -general 0 0 -U core O core -1.1649e+04 0.0032266 0 0 1.42 -general 1 0 -U core O core -497.0 0.0115 0 0 1.42 -general 0 0 -U core O core -2.8903e+04 0.0115 0 0 1.42 -general -1 0 -U core O core -630325 0.0115 0 0 1.42 -general 1 0 -U core O core -1.1094e+03 0.0303 0 0 1.42 -general 0 0 -U core O core -2.7438e+04 0.0303 0 0 1.42 -general -1 0 -U core O core -301625 0.0303 0 0 1.42 -general -2 0 -U core O core -1657725 0.0303 0 0 1.42 -general 1 0 -U core O core -852.7250 0.0725 0 0 1.42 -general 0 0 -U core O core -9.4138e+03 0.0725 0 0 1.42 -general -1 0 -U core O core -48715 0.0725 0 0 1.42 -general -2 0 -U core O core -149395 0.0725 0 0 1.42 -general -3 0 -U core O core -257700 0.0725 0 0 1.42 - -polynomial -5 -O U -1.172025574e+05 3.80922345e+05 -4.9295942505e+05 3.1773391713e+05 & - -1.0203678534e+05 1.3064571294e+04 1.42 1.7 - -buck -O core U core 394.391 0.534286 1.49515 1.7 10 - -##### -####### -#### O-O potential -####### -##### - -general 1 0 -O core O core 261.7135 0.0454 0 0 1.17 -general 1 0 -O core O core 734.1800 0.1541 0 0 1.17 -general 1 0 -O core O core 403.5067 0.3604 0 0 1.17 -general 1 0 -O core O core 40.5652 0.7202 0 0 1.17 - -general 0 1 -O core O core 0 .0666 .4441 0 1.17 -general 1 0 -O core O core -436.2924 .1477 0 0 1.17 -general 1 0 -O core O core -139.2491 .0325 0 0 1.17 -general 0 0 -O core O core -1.9691e+03 .1477 0 0 1.17 -general 0 0 -O core O core -2.1417e+03 .0325 0 0 1.17 -general -1 0 -O core O core -3.3328e+03 .1477 0 0 1.17 - -polynomial -5 -O core O core 520.0148 -1.2876031e+03 1.3434286e+03 & - -719.0438 193.3402 -20.6558 1.17 2.28 - -polynomial -3 -O core O core 108.5801897 -129.2716 49.3670 -6.1456 2.28 2.84 - -general 0 6 -O core O core 0 0.0000666 603.268 2.84 12 - -##### -####### -#### Pu-Pu potential -####### -##### - -general 1 0 -Pu core Pu core 2.119879e+04 0.0257 0 0 10 -general 1 0 -Pu core Pu core 59468.58 0.0874 0 0 10 -general 1 0 -Pu core Pu core 32684.044 0.2045 0 0 10 -general 1 0 -Pu core Pu core 3285.783 0.4086 0 0 10 - -general 0 1 -Pu core Pu core 0 0.666 -.3222 0 10 -general 1 0 -Pu core Pu core 307.5019 0.0032266 0 0 10 -general 0 0 -Pu core Pu core 4.7655393e+04 0.0032266 0 0 10 -general 1 0 -Pu core Pu core 2.0332e+03 0.0115 0 0 10 -general 0 0 -Pu core Pu core 1.18241e+05 0.0115 0 0 10 -general -1 0 -Pu core Pu core 2.5786e+06 0.0115 0 0 10 -general 1 0 -Pu core Pu core 4.5384e+03 0.0303 0 0 10 -general 0 0 -Pu core Pu core 1.1224432e+05 0.0303 0 0 10 -general -1 0 -Pu core Pu core 1.2339205e+06 0.0303 0 0 10 -general -2 0 -Pu core Pu core 6.7816e+06 0.0303 0 0 10 -general 1 0 -Pu core Pu core 3.4884e+03 0.0725 0 0 10 -general 0 0 -Pu core Pu core 3.8511e+04 0.0725 0 0 10 -general -1 0 -Pu core Pu core 1.9929e+05 0.0725 0 0 10 -general -2 0 -Pu core Pu core 6.1116e+05 0.0725 0 0 10 -general -3 0 -Pu core Pu core 1.0542273e+06 0.0725 0 0 10 - -##### -####### -#### U-Pu potential -####### -##### - -general 1 0 -U core Pu core 2.04973980e+04 0.0258 0 0 12 -general 1 0 -U core Pu core 5.7500982e+04 0.0877 0 0 12 -general 1 0 -U core Pu core 3.1602614e+04 0.2050 0 0 12 -general 1 0 -U core Pu core 3.177073e+03 0.4097 0 0 12 - -general 0 1 -U core Pu core 0 0.666 -.3186 0 12 -general 1 0 -U core Pu core 304.0852 0.0032266 0 0 12 -general 0 0 -U core Pu core 4.7125888e+04 0.0032266 0 0 12 -general 1 0 -U core Pu core 2.0106e+03 0.0115 0 0 12 -general 0 0 -U core Pu core 1.1692684e+05 0.0115 0 0 12 -general -1 0 -U core Pu core 2.5500e+06 0.0115 0 0 12 -general 1 0 -U core Pu core 4.4879e+03 0.0303 0 0 12 -general 0 0 -U core Pu core 1.1099716e+05 0.0303 0 0 12 -general -1 0 -U core Pu core 1.2202e+06 0.0303 0 0 12 -general -2 0 -U core Pu core 6.7063e+06 0.0303 0 0 12 -general 1 0 -U core Pu core 3.4497e+03 0.0725 0 0 12 -general 0 0 -U core Pu core 3.8083e+04 0.0725 0 0 12 -general -1 0 -U core Pu core 1.9707e+05 0.0725 0 0 12 -general -2 0 -U core Pu core 6.0437e+05 0.0725 0 0 12 -general -3 0 -U core Pu core 1.0425e+06 0.0725 0 0 12 - -##### -####### -#### U-Np potential -####### -##### - -general 1 0 -U core Np core 2.038224e+04 0.0259 0 0 12 -general 1 0 -U core Np core 5.7177942e+04 0.0878 0 0 12 -general 1 0 -U core Np core 3.1425103e+04 0.2052 0 0 12 -general 1 0 -U core Np core 3.1592198e+03 0.4102 0 0 12 - -general 0 1 -U core Np core 0 0.666 -.3168 0 12 -general 1 0 -U core Np core 302.3768 0.0032266 0 0 12 -general 0 0 -U core Np core 4.6861136e+04 0.0032266 0 0 12 -general 1 0 -U core Np core 1.9993e+03 0.0115 0 0 12 -general 0 0 -U core Np core 1.1626995e+05 0.0115 0 0 12 -general -1 0 -U core Np core 2.53562557e+06 0.0115 0 0 12 -general 1 0 -U core Np core 4.4627e+03 0.0303 0 0 12 -general 0 0 -U core Np core 1.1037e+05 0.0303 0 0 12 -general -1 0 -U core Np core 1.2134e+06 0.0303 0 0 12 -general -2 0 -U core Np core 6.6686e+06 0.0303 0 0 12 -general 1 0 -U core Np core 3.4303e+03 0.0725 0 0 12 -general 0 0 -U core Np core 3.7869e+04 0.0725 0 0 12 -general -1 0 -U core Np core 1.9597e+05 0.0725 0 0 12 -general -2 0 -U core Np core 6.0098e+05 0.0725 0 0 12 -general -3 0 -U core Np core 1.0367e+06 0.0725 0 0 12 - -##### -####### -#### Np-Np potential -####### -##### - -general 1 0 -Np core Np core 2.0730322929e+04 0.0258 0 0 12 -general 1 0 -Np core Np core 5.8154401e+04 0.0876 0 0 12 -general 1 0 -Np core Np core 3.1961767e+04 0.2050 0 0 12 -general 1 0 -Np core Np core 3.2131715e+03 0.4096 0 0 12 - -general 0 1 -Np core Np core 0 0.666 -.3186 0 12 -general 1 0 -Np core Np core 304.0852 0.0032266 0 0 12 -general 0 0 -Np core Np core 4.7125888e+04 0.0032266 0 0 12 -general 1 0 -Np core Np core 2.0106e+03 0.0115 0 0 12 -general 0 0 -Np core Np core 1.1692684e+05 0.0115 0 0 12 -general -1 0 -Np core Np core 2.5500e+06 0.0115 0 0 12 -general 1 0 -Np core Np core 4.4879e+03 0.0303 0 0 12 -general 0 0 -Np core Np core 1.1099716e+05 0.0303 0 0 12 -general -1 0 -Np core Np core 1.2202102e+06 0.0303 0 0 12 -general -2 0 -Np core Np core 6.7062511e+06 0.0303 0 0 12 -general 1 0 -Np core Np core 3.4497e+03 0.0725 0 0 12 -general 0 0 -Np core Np core 3.8083e+04 0.0725 0 0 12 -general -1 0 -Np core Np core 1.9707e+05 0.0725 0 0 12 -general -2 0 -Np core Np core 6.0437e+05 0.0725 0 0 12 -general -3 0 -Np core Np core 1.0425e+06 0.0725 0 0 12 - -##### -####### -#### O-Pu potential -####### -##### - -general 1 0 -O core Pu core 2.3554e+03 0.0329 0 0 1.42 -general 1 0 -O core Pu core 6.6076e+03 0.1115 0 0 1.42 -general 1 0 -O core Pu core 3.6316e+03 .2609 0 0 1.42 -general 1 0 -O core Pu core 365.1 .5215 0 0 1.42 - -general 0 1 -O core Pu core 0 .0666 -.4441 0 1.42 -general 1 0 -O core Pu core 436.2924 .1477 0 0 1.42 -general 1 0 -O core Pu core 139.2491 .0325 0 0 1.42 -general 0 0 -O core Pu core 1.9691e+03 .1477 0 0 1.42 -general 0 0 -O core Pu core 2.1417e+03 .0325 0 0 1.42 -general -1 0 -O core Pu core 3.3328e+03 .1477 0 0 1.42 - -general 0 1 -Pu core O core 0 0.666 -58.8271 0 1.42 -general 1 0 -Pu core O core -76.8754 0.0032266 0 0 1.42 -general 0 0 -Pu core O core -1.1914e+04 0.0032266 0 0 1.42 -general 1 0 -Pu core O core -508.2955 0.0115 0 0 1.42 -general 0 0 -Pu core O core -2.9560e+04 0.0115 0 0 1.42 -general -1 0 -Pu core O core -6.44651e+05 0.0115 0 0 1.42 -general 1 0 -Pu core O core -1.1346e+03 0.0303 0 0 1.42 -general 0 0 -Pu core O core -2.8062e+04 0.0303 0 0 1.42 -general -1 0 -Pu core O core -3.08480e+05 0.0303 0 0 1.42 -general -2 0 -Pu core O core -1.695401e+06 0.0303 0 0 1.42 -general 1 0 -Pu core O core -872.1051 0.0725 0 0 1.42 -general 0 0 -Pu core O core -9.6277e+03 0.0725 0 0 1.42 -general -1 0 -Pu core O core -4.9822e+04 0.0725 0 0 1.42 -general -2 0 -Pu core O core -1.5279e+05 0.0725 0 0 1.42 -general -3 0 -Pu core O core -2.6356e+05 0.0725 0 0 1.42 - -polynomial -5 -O Pu -1.60142495e+05 5.2059894e+05 -6.74210156e+05 4.35015649e+05 & - -1.3987831e+05 0.17935210e+05 1.42 1.7 - -buck -O core Pu core 597.304 0.475712 0.311866 1.7 10 -polynomial harmonic -3 -O core Pu core 0 0 0.0290852 0.000337448 2.84608 1.7 10 - -##### -####### -#### O-Np potential -####### -##### - -general 1 0 -O core Np core 2.3293e+03 .0329 0 0 1.42 -general 1 0 -O core Np core 6.5342e+03 .1117 0 0 1.42 -general 1 0 -O core Np core 3.5913e+03 .2613 0 0 1.42 -general 1 0 -O core Np core 361.06 .5223 0 0 1.42 - -general 0 1 -O core Np core 0 .0666 -.4441 0 1.42 -general 1 0 -O core Np core 436.2924 .1477 0 0 1.42 -general 1 0 -O core Np core 139.2491 .0325 0 0 1.42 -general 0 0 -O core Np core 1.9691e+03 .1477 0 0 1.42 -general 0 0 -O core Np core 2.1417e+03 .0325 0 0 1.42 -general -1 0 -O core Np core 3.3328e+03 .1477 0 0 1.42 - -general 0 1 -Np core O core 0 0.666 -58.1734 0 1.42 -general 1 0 -Np core O core -76.0213 0.0032266 0 0 1.42 -general 0 0 -Np core O core -1.1781e+04 0.0032266 0 0 1.42 -general 1 0 -Np core O core -502.6477 0.0115 0 0 1.42 -general 0 0 -Np core O core -2.9231e+04 0.0115 0 0 1.42 -general -1 0 -Np core O core -6.3748778e+05 0.0115 0 0 1.42 -general 1 0 -Np core O core -1.1220e+03 0.0303 0 0 1.42 -general 0 0 -Np core O core -2.7750e+04 0.0303 0 0 1.42 -general -1 0 -Np core O core -3.0505256e+05 0.0303 0 0 1.42 -general -2 0 -Np core O core -1.676563e+06 0.0303 0 0 1.42 -general 1 0 -Np core O core -862.4151 0.0725 0 0 1.42 -general 0 0 -Np core O core -9.5208e+03 0.0725 0 0 1.42 -general -1 0 -Np core O core -4.9269e+04 0.0725 0 0 1.42 -general -2 0 -Np core O core -1.51093e+05 0.0725 0 0 1.42 -general -3 0 -Np core O core -2.6062841e+05 0.0725 0 0 1.42 - -polynomial -5 -O Np -1.871303377549e+05 6.082689988e+05 -7.87845281983e+05 5.084711333e+05 & - -1.635571414804e+05 0.20980295229e+05 1.42 1.7 - -buck -O core Np core 597.605 0.484948 0.311866 1.7 10 -polynomial harmonic -3 -O core Np core 0 0 0.048972 -0.0735556 2.93669 1.7 10 diff --git a/cmd_line/gulp/Libraries/old-clayFF.lib b/cmd_line/gulp/Libraries/old-clayFF.lib deleted file mode 100644 index 81a4b6d700d..00000000000 --- a/cmd_line/gulp/Libraries/old-clayFF.lib +++ /dev/null @@ -1,116 +0,0 @@ -# -# ClayFF force field -# -# R.T. Cygan, J.-J. Liang and A.G. Kalinichev, J. Phys. Chem. B, 108, 1255-1266 (2004) -# -# H1 = hydroxyl H -# H2 = water H -# O1 = hydroxyl O -# O2 = water O -# O3 = bridging O -# O4 = bridging O with octahedral substitution -# O5 = bridging O with tetrahedral substitution -# O6 = bridging O with double substitution -# O7 = hydroxyl O with substitution -# Si = tetrahedral Si -# Al1 = tetrahedral Al -# Al2 = octahedral Al -# Mg1 = octahedral Mg -# Mg2 = hydroxide Mg -# Ca1 = octahedral Ca -# Ca2 = hydroxide Ca -# Fe = octahedral Fe -# Li = octahedral Li -# Na = aqueous Na -# K = aqueous K -# Cs = aqueous Cs -# Ca3 = aqueous Ca -# Ba = aqueous Ba -# Cl = aqueous Cl -# -keyword molmec -species -H1 0.425 -H2 0.410 -O1 -0.950 -O2 -0.820 -O3 -1.050 -O4 -1.1808 -O5 -1.1688 -O6 -1.2996 -O7 -1.0808 -Si 2.1000 -Al1 1.5750 -Al2 1.5750 -Mg1 1.360 -Mg2 1.050 -Ca1 1.360 -Ca2 1.050 -Fe 1.575 -Li 0.525 -Na 1.0 -K 1.0 -Cs 1.0 -Ca3 2.0 -Ba 2.0 -Cl -1.0 - -epsilon kcal -O1 0.1554 3.5532 -O2 0.1554 3.5532 -O3 0.1554 3.5532 -O4 0.1554 3.5532 -O5 0.1554 3.5532 -O6 0.1554 3.5532 -O7 0.1554 3.5532 -Si 1.8405d-6 3.7064 -Al1 1.8405d-6 3.7064 -Al2 1.3298d-6 4.7943 -Mg1 9.0298d-7 5.9090 -Mg2 9.0298d-7 5.9090 -Ca1 5.0298d-6 6.2484 -Ca2 5.0298d-6 6.2428 -Fe 9.0298d-6 5.5070 -Li 9.0298d-6 4.7257 -Na 0.1301 2.6378 -K 0.1000 3.7423 -Cs 0.1000 4.3002 -Ca3 0.1000 3.2237 -Ba 0.0470 4.2840 -Cl 0.1001 4.9388 -lennard 12 6 epsilon geometric all inter -0.0 8.5 -cutp 8.5 poly 0.5 -# -# NB: Spring constants are double those in paper to allow for factor of half difference in the equations -# -harm bond kcal -O2 core H2 core 1108.2698 1.0 0.0 -O1 core H1 core 1108.2698 1.0 0.0 -O7 core H1 core 1108.2698 1.0 0.0 -three bond kcal -O2 core H2 core H2 core 91.5392 109.47 -three kcal -O1 core H1 core Si core 60.0 109.47 1.3 2.2 3.5 -O1 core H1 core Al core 60.0 109.47 1.3 2.4 3.7 -O1 core H1 core Mg core 60.0 109.47 1.3 2.4 3.7 -O1 core H1 core Ca1 core 60.0 109.47 1.3 2.7 4.0 -O1 core H1 core Ca2 core 60.0 109.47 1.3 2.7 4.0 -O1 core H1 core Fe core 60.0 109.47 1.3 2.7 4.0 -O1 core H1 core Li core 60.0 109.47 1.3 2.2 3.5 -# -# Set radii to zero to avoid molecules where necessary -# -element -cova Si 0.0 -cova Al 0.0 -cova Mg 0.0 -cova Fe 0.0 -cova Li 0.0 -cova Na 0.0 -cova K 0.0 -cova Cs 0.0 -cova Ca 0.0 -cova Ba 0.0 -cova Cl 0.0 -end diff --git a/cmd_line/gulp/Libraries/reaxff.lib b/cmd_line/gulp/Libraries/reaxff.lib deleted file mode 100644 index c47d3692318..00000000000 --- a/cmd_line/gulp/Libraries/reaxff.lib +++ /dev/null @@ -1,466 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -keyword noel -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Species independent parameters -# -reaxff0_bond 50.000000 4.382200 -reaxff0_over 5.693700 1.635600 1.005300 7.628000 14.506700 -reaxff0_valence 33.866700 2.506700 1.117700 1.964500 -reaxff0_penalty 6.662300 0.180900 3.995400 -reaxff0_torsion 4.881500 10.000000 2.327600 1.790500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 25.612500 -# -# Species parameters -# -reaxff1_radii -C core 1.3647 1.2018 1.2661 -H core 0.6650 -0.1000 -0.1000 -O core 1.1693 1.0200 0.9809 -N core 1.2360 1.1602 1.0365 -S core 1.9405 1.5479 1.4601 -Si core 2.0132 1.5629 -1.0000 -Pt core 1.9907 -1.0000 -1.0000 -Zr core 2.1000 -1.0000 -1.0000 -Ni core 1.8503 0.1000 -1.0000 -Cu core 1.9178 0.1000 -1.0000 -Co core 2.0075 0.1000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -S core 2.0000 4.0000 6.0000 4.0000 -Si core 4.0000 4.0000 4.0000 4.0000 -Pt core 3.0000 6.0000 3.0000 3.0000 -Zr core 4.0000 6.0000 4.0000 4.0000 -Ni core 2.0000 2.0000 2.0000 2.0000 -Cu core 1.0000 1.0000 1.0000 1.0000 -Co core 3.0000 3.0000 3.0000 3.0000 -reaxff1_over kcal -C core 29.6014 5.0514 11.9957 -17.6107 -H core 2.8307 3.5942 1.0000 -18.1553 -O core 4.3078 6.5805 1.0000 -7.3000 -N core 2.7335 2.5032 2.6432 -15.0000 -S core 23.2859 5.7487 12.7147 -11.0000 -Si core 5.2294 6.2293 0.1542 -3.6886 -Pt core 5.2294 6.2293 0.1542 -6.7740 -Zr core 5.2294 6.2293 0.1542 -3.2224 -Ni core 5.4547 6.5194 0.1542 -3.2224 -Cu core 5.2294 6.2293 0.1542 -3.2224 -Co core 5.2294 6.2293 0.1542 -3.3353 -reaxff1_under kcal -C core 35.6314 -H core 0.0000 -O core 39.2737 -N core 34.5504 -S core 52.9998 -Si core 11.4056 -Pt core 0.0000 -Zr core 0.0000 -Ni core 0.0000 -Cu core 0.0000 -Co core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 18.4195 -N core 1.0000 14.7406 -S core 2.0000 9.7177 -Si core 0.0000 0.0000 -Pt core 0.0000 0.0000 -Zr core 0.0000 0.0000 -Ni core 0.0000 0.0000 -Cu core 0.0000 0.0000 -Co core 0.0000 0.0000 -reaxff1_angle -C core 2.9280 2.9663 -H core 3.0626 2.8793 -O core 2.6656 2.9225 -N core 2.6491 2.8793 -S core 2.7466 2.8793 -Si core 2.9867 2.5791 -Pt core 2.9867 2.5791 -Zr core 2.9867 2.5791 -Ni core 2.9867 2.5791 -Cu core 2.9867 2.5791 -Co core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.5729 0.1597 1.9091 2.7769 -H core 9.3943 0.0601 1.6054 4.3633 -O core 10.1761 0.0875 1.9580 7.2516 -N core 10.0725 0.1373 1.9333 8.0467 -S core 9.9575 0.2099 2.0677 4.9055 -Si core 12.1305 0.1306 2.2203 1.8838 -Pt core 12.8669 0.2452 1.9980 3.2118 -Zr core 12.8545 0.2542 2.1970 3.5938 -Ni core 12.1238 0.1582 1.9219 4.0351 -Cu core 12.2407 0.1621 1.9554 4.2220 -Co core 12.3582 0.2056 1.8480 3.4682 -# -# Element parameters -# -reaxff_chi -C core 5.7254 -H core 3.8196 -O core 8.5000 -N core 6.8418 -S core 6.5000 -Si core 1.8038 -Pt core 1.8038 -Zr core 1.8038 -Ni core 4.8038 -Cu core 4.8038 -Co core 4.8038 -reaxff_mu -C core 6.9235 -H core 9.8832 -O core 7.8386 -N core 6.3404 -S core 8.2545 -Si core 7.3852 -Pt core 7.3852 -Zr core 7.3852 -Ni core 7.3852 -Cu core 7.3852 -Co core 7.3852 -reaxff_gamma -C core 0.8712 -H core 0.7625 -O core 1.0804 -N core 0.8596 -S core 1.0336 -Si core 0.8218 -Pt core 0.8218 -Zr core 0.8218 -Ni core 0.8218 -Cu core 0.8218 -Co core 0.8218 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0966 5.9567 -0.1904 8.5003 -1.0820 50.0568 -C core O core -0.1406 5.6488 -0.2871 9.2845 -0.2029 19.7207 -O core O core -0.1613 5.6591 -0.2501 6.5155 -0.1587 10.5117 -C core N core -0.1771 4.9068 -0.3072 8.6708 -0.1754 30.0000 -O core N core -0.2439 4.8277 -0.3665 7.2396 -0.1616 21.7802 -N core N core -0.0869 5.3302 -0.1310 10.7257 -0.1418 13.1260 -C core S core -0.1029 5.6731 -0.2398 8.1175 -0.5211 18.9617 -O core S core -0.1100 7.1145 -0.4577 12.7569 -0.4038 49.5611 -N core S core -0.1805 5.6864 -0.3153 9.1227 -0.2034 40.3399 -S core S core -0.0950 6.4757 -0.2373 9.7875 -0.4781 17.8574 -O core Si core -0.5191 4.4529 -0.3683 4.2644 -0.3000 36.0000 -N core Si core -0.5241 4.4529 -0.3887 4.4334 -0.3000 36.0000 -C core Ni core -0.1026 4.9274 -0.2293 9.0755 -0.2000 16.0000 -O core Ni core -0.1049 5.8794 -0.2086 8.1880 -0.2000 16.0000 -C core Cu core -0.1086 6.1689 -0.2309 9.2387 -0.2000 16.0000 -C core Co core -0.1291 5.2562 -0.2167 7.4106 -0.2000 16.0000 -reaxff2_bo over -C core H core -0.0093 8.5218 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0186 5.7036 0.0000 0.0000 0.0000 6.0000 -H core O core -0.0445 5.2553 0.0000 0.0000 0.0000 6.0000 -H core N core -0.0307 6.0744 0.0000 0.0000 0.0000 6.0000 -H core S core -0.0290 7.0050 0.0000 0.0000 0.0000 6.0000 -Si core Si core -0.0693 7.9365 -0.1963 7.5407 -0.3000 16.0000 -H core Si core -0.0395 6.3931 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -Pt core Pt core -0.1014 5.7631 -0.2000 15.0000 -0.2000 16.0000 -Zr core Zr core -0.1001 5.5699 -0.2000 15.0000 -0.2000 16.0000 -H core Ni core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Ni core Ni core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -H core Cu core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Cu core Cu core -0.1098 6.1263 -0.2000 15.0000 -0.2000 16.0000 -H core Co core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Co core Co core -0.0596 8.1864 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 142.9877 117.7932 70.0184 0.2152 0.1120 -C core H core 167.5082 0.0000 0.0000 -0.4457 18.9826 -H core H core 187.8546 0.0000 0.0000 -0.3116 8.6056 -C core O core 172.8767 109.3662 93.2629 0.5518 0.4387 -O core O core 118.8570 42.8420 167.6132 0.9092 0.8634 -C core N core 170.0282 132.5726 69.9149 0.2278 0.2304 -O core N core 147.4287 109.4565 61.7111 0.9507 0.7441 -N core N core 154.5270 128.3844 139.6322 0.2171 0.3601 -H core O core 199.5369 0.0000 0.0000 -0.9126 3.0178 -H core N core 212.4218 0.0000 0.0000 -0.5681 9.7582 -C core S core 128.9942 74.5848 55.2528 0.1035 0.2949 -H core S core 151.5159 0.0000 0.0000 -0.4721 9.4366 -O core S core 0.0000 0.0000 0.0000 0.5563 0.4259 -N core S core 0.0000 0.0000 0.0000 0.4438 0.3296 -S core S core 96.1871 93.7006 68.6860 0.0955 0.2723 -Si core Si core 113.7903 53.9894 30.0000 0.2535 0.2586 -H core Si core 138.8626 0.0000 0.0000 -0.1577 17.8821 -O core Si core 193.1177 41.1424 43.3991 -0.2085 0.9220 -N core Si core 185.4488 39.2832 43.3991 -0.1922 0.8538 -Pt core Pt core 90.1462 0.0000 0.0000 0.0004 1.0000 -Zr core Zr core 85.2900 0.0000 0.0000 0.0004 1.0000 -C core Ni core 83.3674 9.5695 0.0000 0.1186 0.8000 -H core Ni core 73.6182 0.0000 0.0000 -0.5004 9.0000 -O core Ni core 78.5440 11.8104 0.0000 0.1004 0.8000 -Ni core Ni core 73.6182 0.0000 0.0000 0.0004 1.0000 -C core Cu core 89.6936 5.9366 0.0000 0.1026 0.7370 -H core Cu core 73.6182 0.0000 0.0000 -0.5004 9.0000 -Cu core Cu core 70.2770 0.0000 0.0000 0.0004 1.0000 -C core Co core 83.8766 7.6132 0.0000 0.1332 0.7624 -H core Co core 73.6182 0.0000 0.0000 -0.5004 9.0000 -Co core Co core 68.1504 0.0000 0.0000 -0.4743 1.3468 -reaxff2_over -C core C core 0.1436 -C core H core 0.6385 -H core H core 0.6810 -C core O core 0.5000 -O core O core 0.8589 -C core N core 0.6500 -O core N core 0.7500 -N core N core 0.7500 -H core O core 0.5947 -H core N core 0.6000 -C core S core 0.6000 -H core S core 0.6000 -O core S core 0.6000 -N core S core 0.6000 -S core S core 0.6000 -Si core Si core 0.0742 -H core Si core 0.2901 -O core Si core 0.7695 -N core Si core 0.8217 -Pt core Pt core 0.3484 -Zr core Zr core 0.5438 -C core Ni core 0.2810 -H core Ni core 0.3418 -O core Ni core 0.2521 -Ni core Ni core 0.3418 -C core Cu core 0.4912 -H core Cu core 0.3418 -Cu core Cu core 0.3424 -C core Co core 0.2308 -H core Co core 0.3418 -Co core Co core 0.2865 -reaxff2_morse kcal -C core H core 0.0456 10.4263 1.7209 1.0384 -1.0000 -1.0000 -H core Si core 0.0449 12.4789 1.5545 1.1932 -1.0000 -1.0000 -O core Si core 0.1233 10.6931 1.7552 1.6096 1.2935 -1.0000 -N core Si core 0.1365 11.1784 1.9123 1.7095 1.4858 -1.0000 -H core O core 0.0447 10.1261 1.8006 0.9124 -1.0000 -1.0000 -C core Ni core 0.0825 11.8274 1.7233 1.4638 1.4254 -1.0000 -C core Cu core 0.0813 11.9584 1.7091 1.5703 1.3629 -1.0000 -C core Co core 0.0879 11.8588 1.7302 1.4583 1.4235 -1.0000 -reaxff2_penalty kcal -C core C core 53.9706 0.04 3.0 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 77.0860 49.1556 0.7273 1.0400 0.0933 -C core C core H core 70.3831 11.5011 7.4039 1.0400 0.0337 -C core H core H core 69.7271 12.9817 2.0676 1.0400 0.0839 -H core C core H core 0.0000 0.0000 6.0000 1.0400 0.0000 -H core C core C core 0.0000 3.2164 7.2937 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 74.0268 28.8967 1.2260 1.0400 4.6228 -C core O core O core 80.2138 52.6408 1.3212 1.0400 4.6228 -C core C core N core 66.4599 51.9415 0.7082 1.0400 4.6228 -C core O core N core 74.1764 40.5898 1.6351 1.0400 4.6228 -C core N core N core 67.4646 7.7402 2.9526 1.0400 4.6228 -C core H core O core 79.3704 19.7034 2.5917 1.0400 0.0000 -C core H core N core 72.6759 13.4161 5.9166 1.0400 0.0000 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core C core 76.4435 43.0224 0.6138 1.0400 0.4897 -O core C core O core 81.4803 53.9823 0.8786 1.0400 0.4897 -O core C core N core 89.4608 53.6036 0.7017 1.0400 0.4897 -O core O core O core 78.4963 61.0192 1.0093 1.0400 0.4897 -O core O core N core 79.0601 38.7432 2.1471 1.0400 0.4897 -O core N core N core 74.5183 54.0833 1.9745 1.0400 0.4897 -O core C core H core 82.1464 36.8788 1.3932 1.0400 0.0000 -O core H core O core 89.4640 10.1026 4.7764 1.0400 0.0000 -O core H core N core 87.0795 48.4138 1.4565 1.0400 0.0000 -O core H core H core 81.7479 15.4269 4.2247 1.0400 0.0000 -N core C core C core 70.5355 19.5076 1.2344 1.0400 2.7993 -N core C core O core 77.6934 20.6976 1.4669 1.0400 2.7993 -N core C core N core 78.1599 13.8502 1.8371 1.0400 2.7993 -N core O core O core 74.8323 35.2858 1.4738 1.0400 2.7993 -N core O core N core 77.6183 29.5041 1.2928 1.0400 2.7993 -N core N core N core 75.2419 20.4666 3.1280 1.0400 2.7993 -N core C core H core 81.6606 49.2031 0.6194 1.0400 0.0000 -N core H core O core 88.7810 66.7825 0.9625 1.0400 0.0000 -N core H core N core 89.4242 36.9752 1.1820 1.0400 0.0000 -N core H core H core 85.3507 23.0120 2.3616 1.0400 0.0000 -H core C core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core N core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core C core S core 74.9397 25.0560 1.8787 1.0400 0.0559 -S core C core C core 86.9521 36.9951 2.0903 1.0400 0.0559 -C core H core S core 74.9397 25.0560 1.8787 1.0400 0.0000 -S core C core H core 86.1791 36.9951 2.0903 1.0400 0.0000 -S core C core S core 85.3644 36.9951 2.0903 1.0400 0.0559 -S core H core H core 93.1959 36.9951 2.0903 1.0400 0.0000 -S core H core S core 84.3331 36.9951 2.0903 1.0400 0.0000 -Si core Si core Si core 69.3456 21.7361 1.4283 1.3241 -0.2101 -Si core H core Si core 75.6168 21.5317 1.0435 1.0400 2.5179 -Si core H core H core 78.3939 20.9772 0.8630 1.0400 2.8421 -Si core O core Si core 70.3016 15.4081 1.3267 1.0400 2.1459 -Si core H core O core 73.8232 16.6592 3.7425 1.0400 0.8613 -Si core O core O core 90.0344 7.7656 1.7264 1.0400 0.7689 -O core Si core Si core 22.1715 3.6615 0.3160 1.0400 4.1125 -O core H core Si core 83.7634 5.6693 2.7780 1.0400 1.6982 -O core O core Si core 73.4663 25.0761 0.9143 1.0400 2.2466 -H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 -H core Si core Si core 0.0000 31.5209 6.0000 1.0400 1.6371 -H core O core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -Si core N core Si core 64.4297 13.1239 1.1830 1.0400 2.1459 -Si core N core N core 78.4992 7.8594 2.3011 1.0400 0.7689 -Si core O core N core 77.4641 4.5724 1.0849 1.0400 0.7689 -N core Si core Si core 25.5269 3.0725 0.2486 1.0400 4.1125 -Si core H core N core 77.4079 16.0992 2.2665 1.0400 0.8613 -N core H core Si core 74.6462 4.7671 1.6524 1.0400 1.6982 -N core N core Si core 76.8202 12.7851 0.6196 1.0400 2.2466 -N core O core Si core 69.8728 32.7155 1.5875 1.0400 2.2466 -O core N core Si core 69.8728 27.1273 1.5875 1.0400 2.2466 -H core N core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -Ni core C core C core 80.1033 15.3951 0.9515 1.5881 1.0191 -C core C core Ni core 44.7480 6.2904 2.3104 1.1484 0.3241 -Cu core C core C core 78.3532 39.1762 2.5455 0.9983 0.8059 -C core C core Cu core 45.4463 15.9209 1.6664 1.0282 0.0217 -Co core C core C core 84.6882 18.1124 1.0794 1.8728 1.7791 -C core C core Co core 36.1871 8.8505 5.3270 1.7983 1.7712 -reaxff3_penalty kcal -C core C core C core 15.5317 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 0.0000 -C core O core O core -35.0000 -C core C core N core 0.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core O core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core C core 0.0000 -O core C core O core 0.0000 -O core C core N core 0.0000 -O core O core O core 0.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core N core 0.0000 -O core H core H core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core O core 0.0000 -H core C core N core 0.0000 -H core C core S core 0.0000 -H core O core O core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core O core 0.0000 -H core H core N core 0.0000 -C core C core S core 0.0000 -S core C core C core 0.0000 -C core H core S core 0.0000 -S core C core H core 0.0000 -S core C core S core 0.0000 -S core H core H core 0.0000 -S core H core S core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -Si core N core Si core 0.0000 -Si core N core N core 0.0000 -Si core O core N core 0.0000 -N core Si core Si core 0.0000 -Si core H core N core 0.0000 -N core H core Si core 0.0000 -N core N core Si core 0.0000 -N core O core Si core 0.0000 -O core N core Si core 0.0000 -H core N core Si core 0.0000 -Ni core C core C core 0.0000 -C core C core Ni core 0.0000 -Cu core C core C core 0.0000 -C core C core Cu core 0.0000 -Co core C core C core 0.0000 -C core C core Co core 0.0000 -reaxff3_conjugation kcal -O core O core O core -38.4200 21.2839 1.6052 2.8921 -N core O core O core -21.5494 21.2839 1.6052 2.8921 -N core O core N core -2.0087 21.2839 1.6052 2.8921 -C core C core S core 0.1463 21.2839 1.6052 2.8921 -S core C core C core 0.1463 21.2839 1.6052 2.8921 -S core C core S core 0.1463 21.2839 1.6052 2.8921 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.0347 0.0000 4.9076 4.2357 -H core O core N core 1.8736 -9.8407 4.9076 4.2357 -H core N core O core 1.6581 -8.6628 4.9076 4.2357 -H core N core N core 1.6765 -8.2582 4.9076 4.2357 -H core O core S core 2.6644 -3.9547 4.9076 4.2357 -H core N core S core 4.0476 -5.7038 4.9076 4.2357 -H core S core O core 2.1126 -4.5790 4.9076 4.2357 -H core S core N core 2.2066 -5.7038 4.9076 4.2357 -H core S core S core 1.9461 -4.0000 4.9076 4.2357 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core 0.0000 35.6556 0.2614 -6.3913 -1.7021 -C core C core C core H core 0.0000 61.9992 0.3134 -6.6967 -1.8570 -H core C core C core H core 0.0000 46.5929 0.3206 -5.5976 -1.0363 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core C core O core X core 1.2595 112.3590 0.6986 -4.0480 -1.2327 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 -1.2327 -X core O core O core X core 2.6089 -1.7346 -0.1083 -4.7170 -1.2327 -X core C core N core X core -2.7302 104.9719 0.3292 -4.6130 -1.2327 -X core H core N core X core 0.0000 0.1000 0.0200 -2.5415 -1.2327 -X core O core N core X core 0.4947 36.1724 0.1127 -5.7235 -1.2327 -X core N core N core X core -2.7105 91.7450 1.9165 -3.4903 -1.2327 -X core C core C core X core 0.0000 12.4562 0.0000 -3.6133 -1.2327 -N core C core N core N core -6.0000 48.9253 0.1230 -5.0000 -1.2327 -X core C core S core X core 3.3423 30.3435 0.0365 -2.7171 -1.2327 -X core S core S core X core -0.0555 -42.7738 0.1515 -2.2056 -1.2327 -X core H core S core X core 0.0000 0.0000 0.0000 0.0000 -1.2327 -H core Si core Si core H core 0.0000 0.0000 0.0640 -2.4426 0.0000 -H core Si core Si core Si core 0.0000 0.0000 0.1587 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 -X core N core Si core X core 0.0000 0.0000 0.0000 -2.4426 0.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_auoh.lib b/cmd_line/gulp/Libraries/reaxff_auoh.lib deleted file mode 100644 index 38074d95313..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_auoh.lib +++ /dev/null @@ -1,164 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# These parameters are from: -# -# J.A. Keith, D. Fantauzzi, T. Jacob and A.C.T. van Duin, PRB, 81, 235404 (2010) -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0010000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -H core 0.8930 -0.1000 -0.1000 -O core 1.2450 1.0548 0.9049 -Au core 2.0074 -1.0000 -1.0000 -reaxff1_valence -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -Au core 1.0000 6.2998 1.0000 1.0000 -reaxff1_over -H core 2.4197 3.0408 0.0003 -19.4571 -O core 0.7640 3.5027 0.0021 -3.5500 -Au core 5.2294 6.2293 0.1542 -24.8303 -reaxff1_under kcal -H core 0.0000 -O core 37.5000 -Au core 0.0000 -reaxff1_lonepair kcal -H core 0.0000 0.0000 -O core 2.0000 0.4056 -Au core 0.0000 0.0000 -reaxff1_angle -H core 4.2733 2.8793 -O core 2.9000 2.9225 -Au core 2.9867 2.5791 -reaxff1_morse kcal -H core 8.2230 0.0930 1.3550 33.2894 -O core 9.7300 0.1000 2.3890 13.8449 -Au core 12.1061 0.3730 2.1413 2.1635 -# -# Element parameters -# -reaxff_chi -H core 3.7248 -O core 8.5000 -Au core 6.0000 -reaxff_mu -H core 9.6093 -O core 8.3122 -Au core 5.6481 -reaxff_gamma -H core 0.8203 -O core 1.0898 -Au core 0.9623 -# -# Bond parameters -# -reaxff2_bo over bo13 -O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 -O core Au core -0.1541 6.1034 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bo bo13 -H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000 -H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 -H core Au core -0.1717 9.3297 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -Au core Au core -0.1517 5.2066 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500 -O core O core 142.2858 145.0000 50.8293 0.2506 0.3451 -H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 -H core Au core 100.1691 0.0000 0.0000 -0.2641 8.0163 -O core Au core 120.1812 0.0000 0.0000 -0.0090 0.0577 -Au core Au core 142.6814 0.0000 0.0000 -0.0100 0.2903 -reaxff2_over -H core H core 0.7300 -O core O core 0.6051 -H core O core 0.5626 -H core Au core 0.1273 -O core Au core 0.1884 -Au core Au core 0.3663 -reaxff2_morse kcal -H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 -H core Au core 0.1644 12.0930 1.3669 1.7000 -1.0000 -1.0000 -O core Au core 0.1645 9.8430 1.8867 1.6576 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 -O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 -O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 -H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 -H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 -H core H core Au core 0.0000 1.0000 1.0000 1.2500 1.0001 -Au core H core H core 90.0000 20.0000 1.0000 1.2500 1.0000 -H core Au core Au core 0.0000 10.0000 1.0000 1.2500 1.0000 -Au core H core Au core 80.0000 10.0000 1.0000 1.2500 1.0000 -O core H core Au core 70.0000 10.0000 1.0000 1.2500 1.0500 -H core O core Au core 0.0000 5.0000 2.0000 1.2500 1.0000 -Au core H core O core 30.0000 10.0000 2.0000 1.2500 1.0000 -O core O core Au core 80.3915 36.3302 1.5083 1.5506 1.0000 -Au core O core O core 14.1302 7.6175 6.2730 1.0917 0.5000 -O core Au core Au core 0.1000 2.8512 8.0000 1.0000 0.5000 -Au core O core Au core 6.7044 15.5303 0.5696 1.5220 0.1000 -reaxff3_penalty kcal -H core H core H core 0.0000 -O core O core O core 50.0000 -O core H core O core 0.0000 -O core H core H core 0.0000 -H core O core O core 0.0000 -H core H core O core 0.0000 -H core H core Au core 0.0000 -Au core H core H core 0.0000 -H core Au core Au core 0.0000 -Au core H core Au core 0.0000 -O core H core Au core 0.0000 -H core O core Au core 0.0000 -Au core H core O core 0.0000 -O core O core Au core 0.0000 -Au core O core O core 0.0000 -O core Au core Au core 0.0000 -Au core O core Au core 0.0000 -reaxff3_conjugation kcal -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.1200 -3.5800 1.4500 19.5000 -# -# Torsion parameters -# -reaxff4_torsion kcal -H core O core O core H core 2.5000 -4.0000 0.9000 -2.5000 -1.0000 -H core O core O core O core 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 -O core O core O core O core -2.5000 -4.0000 1.0000 -2.5000 -1.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 -1.2327 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 -1.2327 -X core O core O core X core 0.5511 25.4150 1.1330 -5.1903 -1.0000 -H core O core Au core Au core 0.0000 0.0100 0.0100 -5.0000 0.0000 -H core O core O core Au core 0.0000 0.0000 0.0000 -5.0000 0.0000 -Au core O core O core Au core 0.0000 0.0000 0.0000 -5.0000 0.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_ausch.lib b/cmd_line/gulp/Libraries/reaxff_ausch.lib deleted file mode 100644 index a715f58f728..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_ausch.lib +++ /dev/null @@ -1,216 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# Reactive MD-force field: AuSCH as published in T. T. Jarvi et al., -# J. Phys. Chem. A, doi: 10.1021/jp201496x -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0010000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3825 1.1359 1.2104 -H core 0.7853 -0.1000 -0.1000 -S core 1.5747 1.9191 -1.0000 -Au core 2.0271 -1.0000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -S core 2.0000 4.0000 6.0000 4.0000 -Au core 1.0000 6.2998 1.0000 1.0000 -reaxff1_over -C core 34.7289 8.6991 13.3894 -2.8983 -H core 3.3517 1.9771 0.7571 -15.7683 -S core 3.3754 20.4140 0.2702 -6.5738 -Au core 5.2294 6.2293 0.1542 -24.7561 -reaxff1_under kcal -C core 33.2433 -H core 0.0000 -S core 14.8039 -Au core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -S core 2.0000 0.0000 -Au core 0.0000 0.0000 -reaxff1_angle -C core 2.5000 2.9663 -H core 2.1488 2.8793 -S core 0.8540 13.6585 -Au core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.7602 0.1853 1.9133 2.1346 -H core 9.3557 0.0419 1.5904 5.0518 -S core 7.4909 1.1552 2.1610 5.4206 -Au core 11.9754 0.3446 2.2078 2.0434 -# -# Element parameters -# -reaxff_chi -C core 5.8678 -H core 5.3200 -S core 5.8930 -Au core 1.0082 -reaxff_mu -C core 7.0000 -H core 7.4366 -S core 5.0465 -Au core 8.9305 -reaxff_gamma -C core 0.9000 -H core 1.0206 -S core 1.0532 -Au core 0.5126 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0750 6.8316 -0.1000 9.2605 -0.4591 37.7369 -S core S core -0.2459 4.3680 -0.0703 14.4140 0.0000 0.0000 -reaxff2_bo bo13 -C core H core -0.0500 6.8315 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0593 4.8358 0.0000 0.0000 0.0000 6.0000 -C core S core -0.0700 4.8599 -0.3429 7.4699 0.0000 0.0000 -H core S core -0.1212 4.9958 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -C core Au core -0.1324 5.9552 -0.2000 15.0000 -0.2000 16.0000 -H core Au core -0.0994 6.2822 -0.2000 15.0000 -0.2000 16.0000 -S core Au core -0.0957 5.5450 -0.2000 15.0000 -0.2000 16.0000 -Au core Au core -0.1591 5.3892 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 156.5953 100.0397 80.0000 -0.8157 0.4527 -C core H core 170.2316 0.0000 0.0000 -0.5931 5.2267 -H core H core 156.0973 0.0000 0.0000 -0.1377 2.9907 -C core S core 173.8787 137.1725 0.0000 -0.6456 4.7908 -S core S core 112.9326 29.3303 0.0000 0.3670 12.4430 -H core S core 300.0000 0.0000 0.0000 -0.8517 5.4783 -C core Au core 66.7504 0.0000 0.0000 0.3297 0.1314 -H core Au core 118.0324 0.0000 0.0000 0.3177 -0.3668 -S core Au core 82.5975 0.0000 0.0000 0.3974 -0.7617 -Au core Au core 146.6542 0.0000 0.0000 -0.0295 0.2793 -reaxff2_over -C core C core 0.4235 -C core H core 0.7140 -H core H core 0.8240 -C core S core 0.0691 -S core S core 0.2462 -H core S core 0.2530 -C core Au core 0.1769 -H core Au core 0.2106 -S core Au core 0.1800 -Au core Au core 0.3319 -reaxff2_morse kcal -C core H core 0.1219 9.8442 1.4000 1.1203 -1.0000 -1.0000 -H core S core 0.1285 10.7276 1.8410 1.3619 -1.0000 -1.0000 -C core S core 0.2277 11.0791 1.8460 1.5987 1.5312 -1.0000 -C core Au core 0.0673 9.9501 1.9638 1.9677 -1.0000 -1.0000 -H core Au core 0.2896 9.1544 1.8555 1.3355 -1.0000 -1.0000 -S core Au core 0.2257 10.2051 2.2125 2.1505 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 67.2326 22.0695 1.6286 1.8089 1.7959 -C core C core H core 65.2527 14.3185 6.2977 1.1530 0.5645 -C core H core H core 70.0840 25.3540 3.4508 3.0000 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core S core 84.6560 37.5724 2.4323 1.0000 0.2186 -C core S core S core 66.4312 22.0458 2.1462 2.9191 2.8500 -C core H core S core 90.0000 17.7047 0.5527 2.9442 0.0100 -S core C core C core 83.8916 7.6861 0.6380 2.7716 2.9855 -S core C core S core 80.7413 14.2455 1.0576 2.1084 0.8844 -S core S core S core 75.0248 51.5473 0.9217 1.0000 0.3803 -S core C core H core 86.9128 46.7509 0.5275 1.0000 0.5759 -S core H core S core 84.0932 24.3583 0.4025 1.3081 2.9757 -S core H core H core 90.0000 34.2442 0.7683 3.0000 2.9136 -H core C core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -H core S core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -H core H core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -C core C core Au core 58.3918 13.9641 2.0300 2.2787 1.2404 -C core H core Au core 76.5969 12.6012 2.4132 2.5627 0.8279 -C core S core Au core 90.0000 50.0000 1.5719 2.3596 3.8728 -S core C core Au core 82.8568 50.0000 2.7832 1.1255 0.0101 -S core H core Au core 82.2324 23.9964 0.7710 2.4404 2.1085 -S core S core Au core 90.0000 15.5832 0.1041 3.0000 1.2165 -Au core C core C core 71.3861 3.9232 2.1478 2.1341 1.1259 -Au core C core H core 63.1192 38.3129 2.6511 1.0000 1.0152 -Au core C core S core 33.9374 50.0000 1.6182 2.5397 0.1948 -Au core H core H core 47.1487 9.2600 2.9275 2.5657 1.3836 -Au core H core S core 56.6111 27.1999 3.8869 1.4852 0.9903 -Au core S core S core 20.0000 24.0506 2.1768 1.7970 0.5636 -Au core C core Au core 20.0000 7.2189 1.6647 1.2857 0.9966 -Au core H core Au core 32.9056 9.2673 0.1644 1.0000 1.0082 -Au core S core Au core 59.2439 17.8425 2.8942 2.3376 1.0982 -S core Au core Au core 73.1787 11.1483 3.6845 1.5584 0.5612 -reaxff3_penalty kcal -C core C core C core 15.4141 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core S core 0.0000 -C core S core S core 0.0000 -C core H core S core 0.0000 -S core C core C core 0.0000 -S core C core S core 0.0000 -S core S core S core 0.0000 -S core C core H core 0.0000 -S core H core S core 0.0000 -S core H core H core 0.0000 -H core C core S core 0.0000 -H core S core S core 0.0000 -H core H core S core 0.0000 -C core C core Au core 0.0000 -C core H core Au core 0.0000 -C core S core Au core 0.0000 -S core C core Au core 0.0000 -S core H core Au core 0.0000 -S core S core Au core 0.0000 -Au core C core C core 0.0000 -Au core C core H core 0.0000 -Au core C core S core 0.0000 -Au core H core H core 0.0000 -Au core H core S core 0.0000 -Au core S core S core 0.0000 -Au core C core Au core 0.0000 -Au core H core Au core 0.0000 -Au core S core Au core 0.0000 -S core Au core Au core 0.0000 -reaxff3_conjugation kcal -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 11.5822 0.1879 -4.7057 -2.2047 -C core C core C core H core -0.2500 31.2596 0.1709 -4.6391 -1.9002 -H core C core C core H core -0.1770 30.0252 0.4340 -5.0019 -2.0697 -X core C core S core X core 0.8010 -4.8864 0.0100 -2.5000 0.0000 -X core S core S core X core 2.0000 -2.5000 2.0000 -2.3827 0.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_bazro3.lib b/cmd_line/gulp/Libraries/reaxff_bazro3.lib deleted file mode 100644 index dbc02bca906..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_bazro3.lib +++ /dev/null @@ -1,351 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# These parameters: -# -# A.C.T. van Duin et al, J. Phys. Chem. B (2008) supplementary material -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0001000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 3.000000 2.000000 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3644 1.2395 1.2636 -H core 0.6853 -0.1000 -0.1000 -O core 1.2891 1.0323 0.9456 -N core 1.2333 1.1748 1.0433 -Zr core 2.6383 -1.0000 -1.0000 -Y core 2.7973 -1.0000 -1.0000 -Ba core 2.5456 -1.0000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -Zr core 4.0000 8.0000 4.0000 4.0000 -Y core 3.0000 3.0000 3.0000 3.0000 -Ba core 2.0000 2.0000 2.0000 2.0000 -reaxff1_over -C core 33.5629 5.7133 11.9957 -2.8983 -H core 3.2094 3.9714 0.9031 -15.7683 -O core 3.5512 20.7724 0.5074 -3.6141 -N core 3.0696 2.1961 2.7683 -4.3875 -Zr core 0.2144 48.2657 0.0000 -4.3695 -Y core 78.0398 127.9235 0.0000 -2.5000 -Ba core 9.4011 109.4891 0.0147 -7.5000 -reaxff1_under kcal -C core 31.8793 -H core 0.0000 -O core 30.8697 -N core 32.2482 -Zr core -5.0000 -Y core -5.0000 -Ba core -5.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 4.1347 -N core 1.0000 13.7673 -Zr core 0.0000 0.0000 -Y core 0.0000 0.0000 -Ba core 0.0000 0.0000 -reaxff1_angle -C core 4.7820 2.9663 -H core 3.3504 2.8793 -O core 2.7025 2.9225 -N core 2.6192 2.8793 -Zr core 3.3675 2.2632 -Y core 2.9867 2.5791 -Ba core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.4734 0.1720 1.9803 2.1241 -H core 9.3992 0.0622 1.3588 5.0518 -O core 10.2186 0.0880 1.9741 7.7719 -N core 10.0667 0.1376 1.9324 7.8431 -Zr core 11.6632 0.2481 2.2842 48.5301 -Y core 11.9899 0.2892 2.4630 50.0000 -Ba core 10.3042 0.2962 2.7000 47.4978 -# -# Element parameters -# -reaxff_chi -C core 5.7254 -H core 3.8520 -O core 8.5000 -N core 6.8418 -Zr core -1.5489 -Y core -7.2157 -Ba core -2.4182 -reaxff_mu -C core 6.9235 -H core 9.3303 -O core 6.9585 -N core 6.3404 -Zr core 6.1282 -Y core 7.8528 -Ba core 5.5000 -reaxff_gamma -C core 0.8712 -H core 0.7625 -O core 0.8659 -N core 0.8596 -Zr core 0.5792 -Y core 0.4474 -Ba core 0.6301 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.1042 6.1688 -0.2010 8.6973 -0.7584 38.4226 -O core O core -0.1290 7.0000 -0.1679 7.7980 -0.2106 29.4721 -C core N core -0.1355 5.2219 -0.3049 7.0000 -0.1113 27.0713 -O core N core -0.1193 6.8773 -0.3579 7.0004 -0.1639 35.0000 -N core N core -0.0861 5.4271 -0.1509 11.9186 -0.1034 12.4261 -O core Zr core -0.1300 10.6008 -0.2000 15.0000 -0.3000 36.0000 -O core Y core -0.1659 7.0537 -0.2000 15.0000 -0.3000 36.0000 -O core Ba core -0.0559 7.0193 -0.2000 15.0000 -0.3000 36.0000 -reaxff2_bo bo13 -C core H core -0.0098 8.5954 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0169 5.8818 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1729 4.9857 -0.2388 7.5568 -0.1638 12.1551 -H core O core -0.0549 5.6546 0.0000 0.0000 0.0000 6.0000 -H core N core -0.0327 6.5754 0.0000 0.0000 0.0000 6.0000 -H core Zr core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -H core Y core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -H core Ba core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -Zr core Zr core -0.1315 6.4024 -0.2000 15.0000 -0.2000 16.0000 -Y core Y core -0.0513 7.1116 -0.2000 15.0000 -0.2000 16.0000 -Zr core Y core -0.0923 7.4284 -0.2000 15.0000 -0.2000 16.0000 -Zr core Ba core -0.0864 5.4765 -0.2000 15.0000 -0.2000 16.0000 -Y core Ba core -0.1155 9.0213 -0.2000 15.0000 -0.2000 16.0000 -Ba core Ba core -0.0439 5.2951 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 139.8093 110.6913 77.2102 0.2737 0.1235 -C core H core 159.8520 0.0000 0.0000 -0.4646 12.3878 -H core H core 170.0433 0.0000 0.0000 -0.3573 9.6471 -C core O core 161.6647 58.4169 126.5609 0.2952 0.3211 -O core O core 87.8137 171.0665 40.0000 0.9810 0.8827 -C core N core 134.4562 139.7869 80.3761 0.0334 0.1315 -O core N core 130.8596 169.4551 40.0000 0.3837 1.0000 -N core N core 157.9384 82.5526 152.5336 0.4010 0.1578 -H core O core 198.1847 0.0000 0.0000 -0.4899 2.4577 -H core N core 231.8173 0.0000 0.0000 -0.3364 8.8910 -Zr core Zr core 74.5027 0.0000 0.0000 -0.2541 0.5882 -O core Zr core 112.4500 0.0000 0.0000 0.3505 0.1765 -H core Zr core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Y core Y core 64.9243 0.0000 0.0000 -0.2933 1.3309 -O core Y core 146.8558 0.0000 0.0000 -0.0215 0.0564 -H core Y core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Zr core Y core 63.5575 0.0000 0.0000 -0.1255 0.5959 -O core Ba core 29.1935 0.0000 0.0000 -0.1434 0.5062 -H core Ba core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Zr core Ba core 87.4453 0.0000 0.0000 0.0004 1.0000 -Y core Ba core 21.0000 0.0000 0.0000 0.0004 1.0000 -Ba core Ba core 30.1404 0.0000 0.0000 0.0004 1.0000 -reaxff2_over -C core C core 0.3288 -C core H core 0.6170 -H core H core 0.7489 -C core O core 0.4055 -O core O core 1.0000 -C core N core 0.2076 -O core N core 0.2000 -N core N core 0.5828 -H core O core 0.3987 -H core N core 0.4402 -Zr core Zr core 0.3564 -O core Zr core 0.4053 -H core Zr core 0.5000 -Y core Y core 0.3630 -O core Y core 0.8913 -H core Y core 0.2901 -Zr core Y core 0.4238 -O core Ba core 0.2069 -H core Ba core 0.2901 -Zr core Ba core 0.2593 -Y core Ba core 0.6594 -Ba core Ba core 0.4086 -reaxff2_morse kcal -C core H core 0.0431 10.3632 1.7204 1.0386 -1.0000 -1.0000 -H core O core 0.0468 10.2265 1.9998 0.9368 -1.0000 -1.0000 -H core N core 0.1059 9.7818 1.8290 0.9598 -1.0000 -1.0000 -C core O core 0.1142 9.4709 1.9602 1.3065 1.1260 1.0865 -C core N core 0.1445 10.0000 1.8771 1.7000 1.1885 1.1363 -O core N core 0.1058 10.1244 2.0043 1.7000 1.1096 1.0206 -O core Zr core 0.1473 12.0284 1.7130 1.9555 -1.0000 -1.0000 -O core Y core 0.1114 13.0000 1.7581 1.7808 -1.0000 -1.0000 -O core Ba core 0.2824 13.0000 1.7518 2.1585 -1.0000 -1.0000 -Zr core Ba core 0.2904 12.9818 2.5610 2.4596 -1.0000 -1.0000 -Y core Ba core 0.2079 11.3529 2.1282 2.4769 -1.0000 -1.0000 -Zr core Y core 0.2936 12.2199 2.2035 2.5822 -1.0000 -1.0000 -H core Zr core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -H core Y core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -H core Ba core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 75.8304 33.9168 0.8043 1.0400 0.1780 -C core C core H core 69.6421 9.2578 3.6521 1.0400 0.0058 -C core H core H core 75.4958 14.5436 2.7438 1.0400 0.0127 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 78.2305 16.3043 3.3209 1.1880 1.1127 -C core O core O core 80.2229 45.0000 2.6995 1.1880 1.1127 -C core C core N core 66.1305 41.9072 1.4346 1.1880 1.1127 -C core O core N core 73.9544 45.0000 1.5778 1.1880 1.1127 -C core N core N core 64.1581 45.0000 0.6370 1.1880 1.1127 -C core H core O core 66.0941 11.3875 3.9388 1.0500 0.0755 -C core H core N core 74.2929 10.7059 6.3074 1.0500 0.0755 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core C core 72.6402 38.4252 1.3200 1.0783 0.6142 -O core C core O core 88.5142 45.0000 0.7808 1.0783 0.6142 -O core C core N core 82.4890 43.2625 1.1759 1.0783 0.6142 -O core O core O core 80.7324 35.1410 1.4999 1.0783 0.6142 -O core O core N core 84.3637 25.1714 2.5361 1.0783 0.6142 -O core N core N core 89.7071 45.0000 1.2301 1.0783 0.6142 -O core C core H core 77.4332 39.5610 1.3429 1.0500 0.1218 -O core H core O core 85.7907 10.5506 6.2301 1.0500 0.1218 -O core H core N core 75.6201 45.0000 2.5874 1.0500 0.1218 -O core H core H core 78.9033 33.3823 1.7364 1.0500 0.1218 -N core C core C core 66.0330 22.0295 1.4442 1.0500 1.6777 -N core C core O core 103.3204 33.0381 0.5787 1.0500 1.6777 -N core C core N core 104.1335 8.6043 1.6495 1.0500 1.6777 -N core O core O core 74.1978 42.1786 1.7845 1.0500 1.6777 -N core O core N core 74.8600 43.7354 1.1572 1.0500 1.6777 -N core N core N core 75.0538 14.8267 5.2794 1.0500 1.6777 -N core C core H core 69.1106 25.5067 1.1003 1.0369 0.0222 -N core H core O core 81.3686 40.0712 2.2396 1.0369 0.0222 -N core H core N core 83.0104 43.4766 1.5328 1.0500 0.0222 -N core H core H core 70.8687 12.0168 5.0132 1.1243 0.0222 -H core C core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core Zr core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core N core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 5.0000 3.0000 1.0400 0.0000 -O core H core Zr core 42.5058 10.0776 5.0000 1.1912 0.9289 -O core H core Y core 50.0000 4.9111 1.0014 1.1000 1.0000 -O core H core Ba core 90.0000 4.4647 1.6312 1.1000 1.0000 -Zr core O core O core 55.8643 20.0000 0.3771 1.4634 0.1000 -Y core O core O core 50.0000 20.0000 4.0000 2.8010 1.8576 -Ba core O core O core 90.0000 1.9850 5.0000 1.2332 0.2383 -O core Zr core Zr core 5.9871 8.9966 0.2147 3.0000 2.7977 -O core Zr core Y core 8.1047 0.0887 0.1451 2.8519 0.1000 -O core Zr core Ba core 62.7913 3.1555 2.9321 1.4679 1.8172 -O core Y core Y core 3.0435 5.9522 9.0000 1.1000 1.6570 -O core Y core Ba core 79.3434 1.5639 1.7219 2.3497 1.3741 -O core Ba core Ba core 54.7688 2.3715 3.0312 1.4931 1.6441 -O core O core Zr core 80.0000 10.0000 1.2500 1.2000 0.5554 -O core O core Y core 80.0000 15.0000 1.2500 1.2000 0.5554 -reaxff3_penalty kcal -C core C core C core 10.5736 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 0.0000 -C core O core O core 0.0000 -C core C core N core 0.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core O core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core C core 0.0000 -O core C core O core 0.0000 -O core C core N core 0.0000 -O core O core O core 0.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core N core 0.0000 -O core H core H core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core O core 0.0000 -H core C core N core 0.0000 -H core C core Zr core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core O core 0.0000 -H core H core N core 0.0000 -H core O core O core 0.0000 -O core H core Zr core 0.0000 -O core H core Y core 0.0000 -O core H core Ba core 0.0000 -Zr core O core O core 0.0000 -Y core O core O core 0.0000 -Ba core O core O core 0.0000 -O core Zr core Zr core 0.0000 -O core Zr core Y core 0.0000 -O core Zr core Ba core 0.0000 -O core Y core Y core 0.0000 -O core Y core Ba core 0.0000 -O core Ba core Ba core 0.0000 -O core O core Zr core 0.0000 -O core O core Y core 0.0000 -reaxff3_conjugation kcal -N core O core O core -18.0069 26.5405 2.6962 2.1365 -N core O core N core -0.9193 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 1.4000 -1.7731 1.4695 3.5257 -H core O core N core 1.6337 -11.7496 1.4695 3.5257 -H core N core O core 1.3999 -9.6921 1.4695 3.5257 -H core N core N core 1.7514 -7.5768 1.4695 3.5257 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core 0.0000 38.9174 0.3649 -8.2931 -2.0127 -C core C core C core H core 0.0000 49.1001 0.2713 -8.5284 -1.5309 -H core C core C core H core 0.0000 34.0265 0.3804 -6.3917 -0.9965 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core C core O core X core 3.9830 13.0320 0.4739 -1.9813 -2.0000 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core O core O core X core 0.0318 23.1045 1.2614 -12.3670 0.0000 -X core C core N core X core -2.4242 128.1636 0.3739 -6.6098 -2.0000 -X core H core N core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core O core N core X core 1.4816 55.6641 0.0004 -7.0465 -2.0000 -X core N core N core X core -0.3244 27.7086 0.0039 -2.8272 -2.0000 -X core C core C core X core 0.0000 0.6675 0.0000 -8.2352 0.0000 -N core C core N core N core -5.5181 8.9706 0.0004 -6.1782 -2.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_feoh.lib b/cmd_line/gulp/Libraries/reaxff_feoh.lib deleted file mode 100644 index 6c5e4d67d9f..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_feoh.lib +++ /dev/null @@ -1,275 +0,0 @@ -# -# ReaxFF force field for Fe/Cl in water + C -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# These parameters: -# -# Aryanpour et al JPC-A 2010 -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0010000000 0.005 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3817 1.1341 1.2114 -H core 0.8930 -0.1000 -0.1000 -O core 1.2450 1.0548 0.9049 -Fe core 1.9506 -1.0000 -1.2000 -Cl core 1.7140 -1.0000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -Fe core 3.0000 6.0000 3.0000 3.0000 -Cl core 1.0000 6.2998 7.0000 1.0000 -reaxff1_over -C core 34.9289 8.9539 13.5366 -2.8983 -H core 2.4197 3.0408 0.0003 -19.4571 -O core 0.7640 3.5027 0.0021 -3.5500 -Fe core 1.0000 30.0000 0.0000 -16.2040 -Cl core 5.2294 6.2293 0.1542 -10.2080 -reaxff1_under kcal -C core 34.9350 -H core 0.0000 -O core 37.5000 -Fe core 0.0000 -Cl core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 0.4056 -Fe core 0.0000 0.0000 -Cl core 3.0000 3.5750 -reaxff1_angle -C core 2.5000 2.9663 -H core 4.2733 2.8793 -O core 2.9000 2.9225 -Fe core 2.7917 2.5791 -Cl core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.7559 0.1838 1.8903 2.1346 -H core 8.2230 0.0930 1.3550 33.2894 -O core 9.7300 0.1000 2.3890 13.8449 -Fe core 11.0534 0.1274 2.0308 2.2637 -Cl core 11.5345 0.2000 1.9139 10.1330 -# -# Element parameters -# -reaxff_chi -C core 5.9666 -H core 3.7248 -O core 8.5000 -Fe core 1.2457 -Cl core 9.9614 -reaxff_mu -C core 7.0000 -H core 9.6093 -O core 8.3122 -Fe core 7.3021 -Cl core 6.5316 -reaxff_gamma -C core 0.9000 -H core 0.8203 -O core 1.0898 -Fe core 0.7264 -Cl core 0.3837 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117 -O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 -C core Fe core -0.1143 4.5217 -0.3500 15.0000 -0.3000 36.0000 -O core Fe core -0.0555 7.9897 -0.3500 15.0000 -0.3000 36.0000 -reaxff2_bo bo13 -C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1363 4.8734 -0.2288 7.0250 -0.2351 10.5036 -H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -H core Fe core -0.1216 4.5062 0.0000 0.0000 0.0000 6.0000 -Fe core Fe core -0.0771 6.4477 -0.2000 15.0000 -0.2000 16.0000 -H core Cl core -0.1111 5.2687 -0.2000 15.0000 -0.2000 16.0000 -O core Cl core -0.1000 10.0000 -0.2000 15.0000 -0.2000 16.0000 -Fe core Cl core -0.2000 10.0000 -0.2000 15.0000 -0.2000 16.0000 -Cl core Cl core -0.1178 5.6715 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590 -C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290 -H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500 -C core O core 164.4303 82.6772 60.8077 -0.3739 0.4475 -O core O core 142.2858 145.0000 50.8293 0.2506 0.3451 -H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 -C core Fe core 133.0514 0.0000 0.0000 1.0000 0.2350 -H core Fe core 105.0054 0.0000 0.0000 -0.0717 0.1000 -O core Fe core 65.7713 0.0000 0.0000 0.1366 0.9495 -Fe core Fe core 38.7471 0.0000 0.0000 0.3595 1.0000 -H core Cl core 109.1686 0.0000 0.0000 -0.1657 2.8463 -O core Cl core 0.0000 0.0000 0.0000 0.5000 1.0001 -Fe core Cl core 0.0000 0.0000 0.0000 0.2500 0.5000 -Cl core Cl core 0.2500 0.0000 0.0000 0.1803 0.9228 -reaxff2_over -C core C core 0.4147 -C core H core 0.7652 -H core H core 0.7300 -C core O core 1.0000 -O core O core 0.6051 -H core O core 0.5626 -C core Fe core 0.0673 -H core Fe core 0.0505 -O core Fe core 0.0494 -Fe core Fe core 0.2749 -H core Cl core 1.2500 -O core Cl core 0.5000 -Fe core Cl core 0.5000 -Cl core Cl core 0.3356 -reaxff2_morse kcal -C core H core 0.1239 9.8467 1.4004 1.1210 -1.0000 -1.0000 -H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 -C core O core 0.1345 9.7725 1.8422 1.2835 1.1576 1.0637 -C core Fe core 0.1358 10.0425 1.8293 1.6096 -1.0000 -1.0000 -H core Fe core 0.0640 11.5167 1.6974 1.3517 -1.0000 -1.0000 -O core Fe core 0.0846 10.0808 1.4284 1.8339 -1.0000 -1.0000 -H core Cl core 0.0568 9.6297 1.6740 1.2200 -1.0000 -1.0000 -O core Cl core 0.1927 11.2308 2.2551 -1.0000 -1.0000 -1.0000 -Fe core Cl core 0.1500 11.0000 2.1500 -1.0000 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180 -C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665 -C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 53.9517 7.8968 2.6122 1.0338 3.0000 -C core O core O core 76.9627 44.2852 2.4177 2.7392 1.6334 -C core H core O core 65.0000 16.3141 5.2730 1.4077 0.4448 -O core C core C core 72.6199 42.5510 0.7205 1.3096 2.9294 -O core C core O core 81.9029 32.2258 1.7397 1.7777 0.9888 -O core O core O core 80.7324 30.4554 0.9953 1.0783 3.0000 -O core C core H core 70.1101 13.1217 4.4734 3.0000 0.8433 -O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 -O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 -H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 -H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 -H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 -Fe core C core C core 29.1655 3.3035 0.2000 1.0562 1.1221 -C core C core Fe core 59.8697 2.8115 1.9262 1.4056 0.7602 -Fe core C core Fe core 25.4591 15.9430 0.9664 1.1088 2.2242 -C core Fe core Fe core 88.6279 26.0015 1.0328 2.0576 0.2361 -C core H core Fe core 47.3695 16.9204 4.1052 1.0050 0.1000 -Fe core H core H core 34.1965 6.6782 6.5943 1.5365 1.3895 -H core H core Fe core 0.1000 30.0000 3.4094 1.5166 2.4379 -H core Fe core Fe core 0.0000 8.2994 5.7832 1.7716 2.9873 -Fe core H core Fe core 21.2590 6.5954 0.9951 1.0000 2.8006 -O core C core Fe core 90.0000 12.8684 1.4601 1.0000 0.8757 -C core O core Fe core 18.8567 24.3753 3.9647 1.5314 0.1000 -Fe core O core O core 79.7335 0.0100 0.1392 2.1948 0.4968 -O core Fe core Fe core 57.6787 4.8566 2.5768 1.0000 0.7552 -O core H core Fe core 59.4556 10.2025 0.7481 1.0000 1.4521 -O core O core Fe core 73.6721 32.6330 1.7223 1.4351 1.0221 -Fe core O core Fe core 65.7545 5.6268 4.0645 2.6730 1.7794 -H core O core Fe core 0.0000 4.6026 2.5343 1.1051 0.7284 -Fe core H core O core 34.0653 20.1868 4.7461 1.6752 0.1000 -H core O core Cl core 0.0000 0.0100 0.5211 1.3859 0.0000 -reaxff3_penalty kcal -C core C core C core 6.2933 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 58.6562 -C core O core O core -50.0000 -C core H core O core 0.0000 -O core C core C core 0.0000 -O core C core O core 68.1072 -O core O core O core 50.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core H core 0.0000 -H core C core O core 0.0000 -H core O core O core 0.0000 -H core H core O core 0.0000 -Fe core C core C core 0.0000 -C core C core Fe core 0.0000 -Fe core C core Fe core 0.0000 -C core Fe core Fe core 0.0000 -C core H core Fe core 0.0000 -Fe core H core H core 0.0000 -H core H core Fe core 0.0000 -H core Fe core Fe core 0.0000 -Fe core H core Fe core 0.0000 -Fe core H core Fe core 0.0000 -O core C core Fe core 0.0000 -C core O core Fe core 0.0000 -Fe core O core O core 0.0000 -O core Fe core Fe core 0.0000 -O core H core Fe core 0.0000 -O core O core Fe core 0.0000 -Fe core O core Fe core 0.0000 -H core O core Fe core 0.0000 -Fe core H core O core 0.0000 -H core O core Cl core 0.0000 -reaxff3_conjugation kcal -C core O core O core -25.3063 1.6725 0.7903 1.7602 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.1200 -3.5800 1.4500 19.5000 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 34.7453 0.0288 -6.3507 -1.6000 -C core C core C core H core -0.2500 29.2131 0.2945 -4.9581 -2.1802 -H core C core C core H core -0.2500 31.2081 0.4539 -4.8923 -2.2677 -C core C core C core O core 1.2799 20.7787 -0.5249 -2.5000 -1.0000 -H core C core C core O core 1.9159 19.8113 0.7914 -4.6995 -1.0000 -O core C core C core O core -1.4477 16.6853 0.6461 -4.9622 -1.0000 -C core C core O core C core 0.4816 19.6316 -0.0057 -2.5000 -1.0000 -C core C core O core H core 1.2044 80.0000 -0.3139 -6.1481 -1.0000 -H core C core O core C core -2.5000 31.0191 0.6165 -2.7733 -2.9807 -H core C core O core H core -2.4875 70.8145 0.7582 -4.2274 -3.0000 -C core C core O core O core -0.3566 10.0000 0.0816 -2.6110 -1.9631 -H core C core O core O core -1.4383 80.0000 1.0000 -3.6877 -2.8000 -O core C core O core C core -1.1390 78.0747 -0.0964 -4.5172 -3.0000 -O core C core O core H core -2.5000 70.3345 -1.0000 -5.5315 -3.0000 -O core C core O core O core -2.0234 80.0000 0.1684 -3.1568 -2.6174 -C core O core O core C core 1.1637 -17.3637 0.5459 -3.6005 -2.6938 -C core O core O core H core -2.1289 12.8382 1.0000 -5.6657 -2.9759 -H core O core O core H core 2.5000 -22.9397 0.6991 -3.3961 -1.0000 -C core O core O core O core 2.5000 -25.0000 1.0000 -2.5000 -1.0000 -H core O core O core O core -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 -O core O core O core O core -2.5000 -25.0000 1.0000 -2.5000 -1.0000 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core C core C core X core 0.0000 50.0000 0.3000 -4.0000 -2.0000 -X core O core O core X core 0.5511 25.4150 1.1330 -5.1903 -1.0000 -C core C core O core O core -0.0002 20.1851 0.1601 -9.0000 -2.0000 -C core O core O core C core 0.0002 80.0000 -1.5000 -4.4848 -2.0000 -O core C core O core O core -0.1583 20.0000 1.5000 -9.0000 -2.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_general.lib b/cmd_line/gulp/Libraries/reaxff_general.lib deleted file mode 100644 index e02704ec8cf..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_general.lib +++ /dev/null @@ -1,900 +0,0 @@ -# -# ReaxFF force field -# ------------------ -# -# This is a general library file that combines the parameter files from several publications -# for ease of use. Note that this should be used with caution since there may be compatibility -# issues. -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# Parameters in this library come from the following papers: -# -# Zn, O, H: D. Raymand et al, Surf. Sci., 604, 741-752 (2010) -# -# Fe/Cl/O/H: M. Aryanpour, A.C.T. van Duin and J.D. Kubicki, -# J. Phys. Chem. A, 114, 6298-6307 (2010) -# -# Ni: J.E. Mueller, A.C.T. van Duin and W.A. Goddard III -# J Phys Chem C, 114, 4939-4949 (2010) -# -# Ba, Y, Zr: A.C.T. van Duin, B.V. Merinov, S.S. Han, C.O. Dorso and W.A. Goddard III, -# J. Phys. Chem. A, 112, 11414-11422 (2008) -# [See comments in P. Raiteri et al, J. Phys. Conden. Matter (2011) regarding BaZrO3] -# -# Cu: A.C.T. van Duin et al, -# J. Phys. Chem. A, 114, 9507-9514 (2010) -# -# N: O. Rahaman, A.C.T. van Duin, W.A. Goddard III and D.J. Doren, -# J. Phys. Chem. B, 115, 249-261 (2011) -# -# Au, S, C, H: T.T. Jarvi, A.C.T. van Duin, K. Nordlund and W.A. Goddard III, -# J. Phys. Chem. A, 115, 10315-10322 (2011) -# -# NB: Not all parameters for cross-terms between elements are defined. -# See papers for full details. However, the following is a guide -# to the compatible sets: -# -# Zn, O, H -# Fe, Cl, (O, H) - O & H differ slightly from those in paper for compatibility -# Ni, (C, H) - C & H differ slightly from those in paper for compatibility -# Ba, Y, Zr, (N, O, H) - O & H differ slightly from those in paper for compatibility -# - N was in parameter file but not part of paper - use at your own risk! -# Cu, (Cl, O, H) - Cl, O & H differ slightly from those in paper for compatibility -# N, (O, H) - O & H differ slightly from those in paper for compatibility -# Si, C, Na, (O, H) - O & H differ slightly from those in paper for compatibility -# Au, S, (C, H) - C & H differ slightly from those in paper for compatibility -# -# NB: There is variation in many of the parameters for common elements between papers and -# so this general set is an approximation to the original value for compatibility. -# -# Implementation in GULP reference: -# -# J.D. Gale, P. Raiteri and A.C.T. van Duin, PCCP, 13, 16666-16679 (2011) -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold -# -# The tolerances below will give best reproduction of original ReaxFF code -# -#reaxFFtol 0.001 0.001 0.001 0.01 7.5 0.001 -# -# The tolerances below give slight deviations from the original code, but -# give a smoother energy surface -# -reaxFFtol 0.001 0.001 0.000001 0.01 7.5 0.000000001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species -# -species -C core 0.000 -H core 0.000 -O core 0.000 -N core 0.000 -S core 0.000 -Si core 0.000 -Na core 0.000 -Fe core 0.000 -Cl core 0.000 -Ni core 0.000 -Zr core 0.000 -Y core 0.000 -Ba core 0.000 -Cu core 0.000 -Zn core 0.000 -Au core 0.000 -# -# Species parameters -# -reaxff1_radii -C core 1.3817 1.1341 1.2114 -H core 0.8930 -0.1000 -0.1000 -O core 1.2450 1.0548 0.9049 -N core 1.2333 1.1748 1.0433 -S core 1.5747 1.9191 -1.0000 -Si core 2.0175 1.2962 -1.0000 -Na core 1.8000 -1.0000 -1.0000 -Fe core 1.9506 -1.0000 -1.2000 -Cl core 1.7140 -1.0000 -1.0000 -Ni core 1.8201 0.1000 -1.0000 -Zr core 2.6383 -1.0000 -1.0000 -Y core 2.7973 -1.0000 -1.0000 -Ba core 2.5456 -1.0000 -1.0000 -Cu core 1.9202 0.1000 -1.0000 -Zn core 1.8862 -1.0000 -1.0000 -Au core 2.0271 -1.0000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -S core 2.0000 4.0000 6.0000 4.0000 -Si core 4.0000 4.0000 4.0000 4.0000 -Na core 1.0000 8.0000 1.0000 1.0000 -Fe core 3.0000 6.0000 3.0000 3.0000 -Cl core 1.0000 6.2998 7.0000 1.0000 -Ni core 2.0000 8.0000 2.0000 2.0000 -Zr core 4.0000 8.0000 4.0000 4.0000 -Y core 3.0000 3.0000 3.0000 3.0000 -Ba core 2.0000 2.0000 2.0000 2.0000 -Cu core 2.0000 4.0000 1.0000 1.0000 -Zn core 2.0000 6.2998 2.0000 2.0000 -Au core 1.0000 6.2998 1.0000 1.0000 -reaxff1_over -C core 34.9289 8.9539 13.5366 -2.8983 -H core 2.4197 3.0408 0.0003 -19.4571 -O core 0.7640 3.5027 0.0021 -3.5500 -N core 6.7108 0.7382 2.7268 -2.0000 -S core 3.3754 20.4140 0.2702 -6.5738 -Si core 23.9298 8.7895 0.8381 -4.7525 -Na core 1.0000 100.0000 0.0000 -2.5000 -Fe core 1.0000 30.0000 0.0000 -16.2040 -Cl core 5.2294 6.2293 0.1542 -10.2080 -Ni core 0.6762 50.6786 0.0981 -3.7733 -Zr core 0.2144 48.2657 0.0000 -4.3695 -Y core 78.0398 127.9235 0.0000 -2.5000 -Ba core 9.4011 109.4891 0.0147 -7.5000 -Cu core 0.4988 34.9555 0.0000 -5.1872 -Zn core 0.1494 142.5649 0.0000 -3.0614 -Au core 5.2294 6.2293 0.1542 -24.7561 -reaxff1_under kcal -C core 34.9350 -H core 0.0000 -O core 37.5000 -N core 30.2790 -S core 14.8039 -Si core 21.7115 -Na core 0.0000 -Fe core 0.0000 -Cl core 0.0000 -Ni core 0.0000 -Zr core -5.0000 -Y core -5.0000 -Ba core -5.0000 -Cu core 0.0000 -Zn core 0.0000 -Au core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 0.4056 -N core 1.0000 0.1000 -S core 2.0000 0.0000 -Si core 0.0000 0.0000 -Na core 0.0000 0.0000 -Fe core 0.0000 0.0000 -Cl core 3.0000 3.5750 -Ni core 0.0000 0.0000 -Zr core 0.0000 0.0000 -Y core 0.0000 0.0000 -Ba core 0.0000 0.0000 -Cu core -0.5000 0.0000 -Zn core 0.0000 0.0000 -Au core 0.0000 0.0000 -reaxff1_angle -C core 2.5000 2.9663 -H core 4.2733 2.8793 -O core 2.9000 2.9225 -N core 4.0000 2.8793 -S core 0.8540 13.6585 -Si core 2.1607 2.5791 -Na core 3.9900 2.5791 -Fe core 2.7917 2.5791 -Cl core 2.9867 2.5791 -Ni core 3.6035 2.5791 -Zr core 3.3675 2.2632 -Y core 2.9867 2.5791 -Ba core 2.9867 2.5791 -Cu core 3.1491 2.5791 -Zn core 2.6856 2.5791 -Au core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.7559 0.1838 1.8903 2.1346 -H core 8.2230 0.0930 1.3550 33.2894 -O core 9.7300 0.1000 2.3890 13.8449 -N core 9.8276 0.1102 2.2403 12.0698 -S core 7.4909 1.1552 2.1610 5.4206 -Si core 12.3588 0.1835 2.0473 1.2523 -Na core 10.0000 0.1872 2.8270 2.5000 -Fe core 11.0534 0.1274 2.0308 2.2637 -Cl core 11.5345 0.2000 1.9139 10.1330 -Ni core 12.1594 0.1880 1.9449 3.8387 -Zr core 11.6632 0.2481 2.2842 48.5301 -Y core 11.9899 0.2892 2.4630 50.0000 -Ba core 10.3042 0.2962 2.7000 47.4978 -Cu core 10.9889 0.2826 1.9221 100.0000 -Zn core 11.5134 0.2998 1.9200 18.3776 -Au core 11.9754 0.3446 2.2078 2.0434 -# -# Element parameters -# -reaxff_chi -C core 5.9666 -H core 3.7248 -O core 8.5000 -N core 6.1112 -S core 5.8930 -Si core 4.6988 -Na core -0.9871 -Fe core 1.2457 -Cl core 9.9614 -Ni core 4.8038 -Zr core -1.5489 -Y core -7.2157 -Ba core -2.4182 -Cu core 2.7875 -Zn core 2.0219 -Au core 1.0082 -reaxff_mu -C core 7.0000 -H core 9.6093 -O core 8.3122 -N core 6.6645 -S core 5.0465 -Si core 6.0000 -Na core 6.7728 -Fe core 7.3021 -Cl core 6.5316 -Ni core 7.3852 -Zr core 6.1282 -Y core 7.8528 -Ba core 5.5000 -Cu core 6.0000 -Zn core 5.7915 -Au core 8.9305 -reaxff_gamma -C core 0.9000 -H core 0.8203 -O core 1.0898 -N core 0.9928 -S core 1.0532 -Si core 0.8925 -Na core 0.4000 -Fe core 0.7264 -Cl core 0.3837 -Ni core 0.8218 -Zr core 0.5792 -Y core 0.4474 -Ba core 0.6301 -Cu core 1.0000 -Zn core 0.4828 -Au core 0.5126 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117 -O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 -C core N core -0.2565 4.4890 -0.2871 7.2074 -0.3504 27.5446 -O core N core -0.1193 6.8773 -0.3579 7.0004 -0.1639 35.0000 -N core N core -0.0861 5.4271 -0.1509 11.9186 -0.1034 12.4261 -O core S core -0.1100 7.1145 -0.4577 12.7569 -0.4038 49.5611 -N core S core -0.1805 5.6864 -0.3153 9.1227 -0.2034 40.3399 -S core S core -0.2459 4.3680 -0.0703 14.4140 0.0000 0.0000 -C core Si core -0.1020 5.7156 -0.2378 10.1163 -0.5558 17.2117 -O core Si core -0.1277 7.5863 -0.5495 29.9954 -0.3000 36.0000 -N core Si core -0.1245 6.1856 -0.2614 9.4060 -0.3000 36.0000 -H core Na core -0.1053 8.2003 -0.3500 25.0000 -0.3000 36.0000 -O core Na core -0.0659 7.9140 -0.3500 25.0000 -0.3000 36.0000 -Si core Na core -0.2000 10.0000 -0.5000 20.0000 -0.5000 35.0000 -C core Fe core -0.1143 4.5217 -0.3500 15.0000 -0.3000 36.0000 -O core Fe core -0.0555 7.9897 -0.3500 15.0000 -0.3000 36.0000 -C core Ni core -0.1436 4.5683 -0.1113 13.3900 -0.2000 16.0000 -O core Zr core -0.1300 10.6008 -0.2000 15.0000 -0.3000 36.0000 -O core Y core -0.1659 7.0537 -0.2000 15.0000 -0.3000 36.0000 -O core Ba core -0.0559 7.0193 -0.2000 15.0000 -0.3000 36.0000 -reaxff2_bo bo13 -C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0970 6.0552 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1447 5.2450 -0.3113 7.0000 -0.1743 10.8209 -H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 -H core N core -0.1026 5.5235 0.0000 0.0000 0.0000 6.0000 -C core S core -0.0700 4.8599 -0.3429 7.4699 0.0000 0.0000 -H core S core -0.1212 4.9958 0.0000 0.0000 0.0000 6.0000 -H core Si core -0.0731 7.4983 0.0000 0.0000 0.0000 6.0000 -Si core Si core -0.0681 8.6957 -0.8055 7.1248 -0.3000 16.0000 -H core Ni core -0.1196 5.0815 0.0000 0.0000 0.0000 6.0000 -H core Zr core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -H core Y core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -H core Ba core -0.2095 6.3931 0.0000 0.0000 0.0000 6.0000 -H core Cu core -0.1000 9.0000 -0.2000 20.0000 -0.1418 13.1260 -O core Cu core -0.0742 9.3638 -0.2500 12.0000 -0.3000 36.0000 -reaxff2_bo -Na core Na core -0.0513 4.5180 -0.4000 12.0000 0.3000 25.0000 -H core Fe core -0.1216 4.5062 0.0000 0.0000 0.0000 6.0000 -Fe core Fe core -0.0771 6.4477 -0.2000 15.0000 -0.2000 16.0000 -H core Cl core -0.1111 5.2687 -0.2000 15.0000 -0.2000 16.0000 -O core Cl core -0.1000 10.0000 -0.2000 15.0000 -0.2000 16.0000 -Fe core Cl core -0.2000 10.0000 -0.2000 15.0000 -0.2000 16.0000 -Cl core Cl core -0.1178 5.6715 -0.2000 15.0000 -0.2000 16.0000 -Ni core Ni core -0.1435 4.3908 -0.2000 15.0000 -0.2000 16.0000 -Zr core Zr core -0.1315 6.4024 -0.2000 15.0000 -0.2000 16.0000 -Y core Y core -0.0513 7.1116 -0.2000 15.0000 -0.2000 16.0000 -Zr core Y core -0.0923 7.4284 -0.2000 15.0000 -0.2000 16.0000 -Zr core Ba core -0.0864 5.4765 -0.2000 15.0000 -0.2000 16.0000 -Y core Ba core -0.1155 9.0213 -0.2000 15.0000 -0.2000 16.0000 -Ba core Ba core -0.0439 5.2951 -0.2000 15.0000 -0.2000 16.0000 -Cu core Cu core -0.1319 5.9254 -0.2000 15.0000 -0.2000 16.0000 -Cu core Cl core -0.1316 5.3624 -0.2000 15.0000 -0.2000 16.0000 -H core Zn core -0.2000 8.0000 -0.2000 15.0000 -0.3000 16.0000 -O core Zn core -0.4787 4.6717 -0.2000 15.0000 -0.3000 16.0000 -# NB: The value of p_bo1 has had its sign changed below - it is assumed that the positive value was a typo -Zn core Zn core -0.0814 6.0333 -0.2000 15.0000 -0.3000 16.0000 -C core Au core -0.1324 5.9552 -0.2000 15.0000 -0.2000 16.0000 -H core Au core -0.0994 6.2822 -0.2000 15.0000 -0.2000 16.0000 -S core Au core -0.0957 5.5450 -0.2000 15.0000 -0.2000 16.0000 -Au core Au core -0.1591 5.3892 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590 -C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290 -H core H core 153.3936 0.0000 0.0000 -0.4600 6.2500 -C core O core 158.6946 107.4583 23.3136 -0.4240 0.5322 -O core O core 142.2858 145.0000 50.8293 -0.2605 0.3451 -C core N core 165.1874 148.6965 87.7249 -1.3237 0.1449 -O core N core 130.8596 169.4551 40.0000 0.3837 1.0000 -N core N core 157.9384 82.5526 152.5336 0.4010 0.1578 -H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 -H core N core 208.1369 0.0000 0.0000 -0.3949 6.0174 -C core S core 173.8787 137.1725 0.0000 -0.6456 4.7908 -S core S core 112.9326 29.3303 0.0000 0.3670 12.4430 -H core S core 300.0000 0.0000 0.0000 -0.8517 5.4783 -O core S core 0.0000 0.0000 0.0000 0.5563 0.4259 -N core S core 0.0000 0.0000 0.0000 0.4438 0.3296 -C core Si core 108.3910 95.0233 0.0000 0.1129 0.2424 -H core Si core 250.0000 0.0000 0.0000 -0.7128 18.5790 -O core Si core 272.8709 18.4462 0.0000 -0.6107 10.2334 -N core Si core 119.7136 41.2405 43.3991 -0.2060 0.8189 -Si core Si core 78.0276 54.0531 30.0000 0.5398 0.2865 -H core Na core 0.0000 0.0000 0.0000 -1.0000 10.1151 -O core Na core 45.8933 0.0000 0.0000 -0.1511 5.8448 -Si core Na core 0.1000 0.0000 0.0000 0.2500 0.5000 -Na core Na core 60.0000 0.0000 0.0000 -0.3458 2.4578 -C core Fe core 133.0514 0.0000 0.0000 1.0000 0.2350 -H core Fe core 105.0054 0.0000 0.0000 -0.0717 0.1000 -O core Fe core 65.7713 0.0000 0.0000 0.1366 0.9495 -Fe core Fe core 38.7471 0.0000 0.0000 0.3595 1.0000 -H core Cl core 109.1686 0.0000 0.0000 -0.1657 2.8463 -O core Cl core 0.0000 0.0000 0.0000 0.5000 1.0001 -Fe core Cl core 0.0000 0.0000 0.0000 0.2500 0.5000 -Cl core Cl core 0.2500 0.0000 0.0000 0.1803 0.9228 -C core Ni core 83.5810 9.0383 0.0000 0.2531 1.4085 -H core Ni core 114.7566 0.0000 0.0000 -0.8939 0.1054 -Ni core Ni core 91.2220 0.0000 0.0000 -0.2538 1.4651 -Zr core Zr core 74.5027 0.0000 0.0000 -0.2541 0.5882 -O core Zr core 112.4500 0.0000 0.0000 0.3505 0.1765 -H core Zr core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Y core Y core 64.9243 0.0000 0.0000 -0.2933 1.3309 -O core Y core 146.8558 0.0000 0.0000 -0.0215 0.0564 -H core Y core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Zr core Y core 63.5575 0.0000 0.0000 -0.1255 0.5959 -O core Ba core 29.1935 0.0000 0.0000 -0.1434 0.5062 -H core Ba core 38.8626 0.0000 0.0000 -0.1577 17.8821 -Zr core Ba core 87.4453 0.0000 0.0000 0.0004 1.0000 -Y core Ba core 21.0000 0.0000 0.0000 0.0004 1.0000 -Ba core Ba core 30.1404 0.0000 0.0000 0.0004 1.0000 -H core Cu core 0.0000 0.0000 0.0000 0.2000 0.5000 -O core Cu core 81.4346 0.0000 0.0000 -0.1594 0.2904 -Cu core Cu core 73.6263 0.0000 0.0000 0.0209 0.4703 -Cu core Cl core 118.3052 0.0000 0.0000 -0.1168 2.9176 -H core Zn core 0.0000 0.0000 0.0000 -0.0000 0.5000 -O core Zn core 159.9755 0.0000 0.0000 -0.4548 1.3099 -Zn core Zn core 38.4643 0.0000 0.0000 -0.6944 0.5059 -C core Au core 66.7504 0.0000 0.0000 0.3297 0.1314 -H core Au core 118.0324 0.0000 0.0000 0.3177 -0.3668 -S core Au core 82.5975 0.0000 0.0000 0.3974 -0.7617 -Au core Au core 146.6542 0.0000 0.0000 -0.0295 0.2793 -reaxff2_over -C core C core 0.4147 -C core H core 0.7652 -H core H core 0.7300 -C core O core 1.0000 -O core O core 0.6051 -C core N core 0.1473 -O core N core 0.2000 -N core N core 0.5828 -H core O core 0.5626 -H core N core 0.3340 -C core S core 0.0691 -S core S core 0.2462 -H core S core 0.2530 -O core S core 0.6000 -N core S core 0.6000 -C core Si core 0.4568 -H core Si core 0.1186 -O core Si core 0.8270 -N core Si core 0.7957 -Si core Si core 0.0476 -H core Na core 0.7000 -O core Na core 0.3105 -Si core Na core 0.6000 -Na core Na core 0.2477 -C core Fe core 0.0673 -H core Fe core 0.0505 -O core Fe core 0.0494 -Fe core Fe core 0.2749 -H core Cl core 1.2500 -O core Cl core 0.5000 -Fe core Cl core 0.5000 -Cl core Cl core 0.3356 -C core Ni core 0.0529 -H core Ni core 0.1256 -Ni core Ni core 0.2688 -Zr core Zr core 0.3564 -O core Zr core 0.4053 -H core Zr core 0.5000 -Y core Y core 0.3630 -O core Y core 0.8913 -H core Y core 0.2901 -Zr core Y core 0.4238 -O core Ba core 0.2069 -H core Ba core 0.2901 -Zr core Ba core 0.2593 -Y core Ba core 0.6594 -Ba core Ba core 0.4086 -H core Cu core 0.5000 -O core Cu core 0.0025 -Cu core Cu core 0.3414 -Cu core Cl core 0.0697 -H core Zn core 0.5000 -O core Zn core 0.0375 -Zn core Zn core 0.2129 -C core Au core 0.1769 -H core Au core 0.2106 -S core Au core 0.1800 -Au core Au core 0.3319 -reaxff2_morse kcal -C core H core 0.1239 9.8467 1.4004 1.1210 -1.0000 -1.0000 -H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 -Zn core H core 0.0987 12.0654 1.8227 0.1000 -1.0000 -1.0000 -Zn core O core 0.2744 9.7703 2.1414 1.9804 -1.0000 -1.0000 -C core O core 0.1156 9.8317 1.8520 1.2854 1.1352 1.0706 -H core N core 0.1275 9.8924 1.3000 1.0418 -1.0000 -1.0000 -C core N core 0.1952 9.7734 1.8813 1.3434 1.2545 1.1533 -O core N core 0.1201 9.0171 2.4775 1.5285 1.0682 1.2716 -C core Si core 0.0541 13.5179 2.0811 1.7778 1.5840 -1.0000 -H core Si core 0.1659 11.7054 1.4000 1.3437 -1.0000 -1.0000 -O core Si core 0.1330 10.8315 2.0545 1.7043 1.3773 -1.0000 -N core Si core 0.1297 10.9856 1.9384 1.6175 1.4045 -1.0000 -H core S core 0.1285 10.7276 1.8410 1.3619 -1.0000 -1.0000 -C core S core 0.2277 11.0791 1.8460 1.5987 1.5312 -1.0000 -O core Na core 0.0825 11.3396 1.5904 1.5905 -1.0000 -1.0000 -Si core Na core 0.1757 13.7267 2.0409 -1.0000 -1.0000 -1.0000 -C core Fe core 0.1358 10.0425 1.8293 1.6096 -1.0000 -1.0000 -H core Fe core 0.0640 11.5167 1.6974 1.3517 -1.0000 -1.0000 -O core Fe core 0.0846 10.0808 1.4284 1.8339 -1.0000 -1.0000 -H core Cl core 0.0568 9.6297 1.6740 1.2200 -1.0000 -1.0000 -O core Cl core 0.1927 11.2308 2.2551 -1.0000 -1.0000 -1.0000 -Fe core Cl core 0.1500 11.0000 2.1500 -1.0000 -1.0000 -1.0000 -C core Ni core 0.0800 10.0895 1.7085 1.5504 1.4005 -1.0000 -H core Ni core 0.0366 11.1019 1.7306 1.2270 -1.0000 -1.0000 -O core Zr core 0.1473 12.0284 1.7130 1.9555 -1.0000 -1.0000 -O core Y core 0.1114 13.0000 1.7581 1.7808 -1.0000 -1.0000 -O core Ba core 0.2824 13.0000 1.7518 2.1585 -1.0000 -1.0000 -Zr core Ba core 0.2904 12.9818 2.5610 2.4596 -1.0000 -1.0000 -Y core Ba core 0.2079 11.3529 2.1282 2.4769 -1.0000 -1.0000 -Zr core Y core 0.2936 12.2199 2.2035 2.5822 -1.0000 -1.0000 -H core Zr core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -H core Y core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -H core Ba core 0.1000 10.4809 1.7610 0.1000 -1.0000 -1.0000 -H core Cu core 0.0300 12.5000 1.5200 0.1000 -1.0000 -1.0000 -O core Cu core 0.0348 12.3562 1.7637 1.7228 -1.0000 -1.0000 -Cu core Cl core 0.1402 10.9786 2.1604 1.7505 -1.0000 -1.0000 -C core Au core 0.0673 9.9501 1.9638 1.9677 -1.0000 -1.0000 -H core Au core 0.2896 9.1544 1.8555 1.3355 -1.0000 -1.0000 -S core Au core 0.2257 10.2051 2.2125 2.1505 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180 -C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665 -C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 49.6811 7.1713 4.3889 1.0463 0.7171 -C core O core O core 77.7473 40.1718 2.9802 2.2503 1.6170 -C core C core N core 66.8437 45.0000 1.2491 3.0000 1.1834 -C core O core N core 82.7022 45.0000 0.5769 1.0000 1.1019 -C core N core N core 90.0000 43.1792 0.5055 1.0204 1.1155 -C core H core N core 63.9629 41.6246 1.4921 2.8070 0.2000 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core N core 69.5983 45.0000 1.4248 2.3286 2.9000 -O core O core N core 83.5202 33.7933 1.0337 1.3398 2.9000 -O core N core N core 67.1317 42.3748 1.7873 1.5832 3.0072 -O core H core N core 72.7348 20.1071 7.5000 1.0746 0.1000 -N core C core C core 70.6778 12.3495 3.0486 1.0000 2.8702 -N core C core O core 73.9745 21.1329 2.3337 1.7170 2.8701 -N core C core N core 71.4579 14.0942 2.8540 1.0631 2.8701 -N core O core O core 74.2613 20.9008 2.8607 1.3874 3.0701 -N core O core N core 74.2615 27.8669 1.6736 1.4381 3.0117 -N core N core N core 73.3189 24.9685 2.2561 2.1573 2.9983 -N core C core H core 70.2498 13.6111 2.6311 1.0000 0.2025 -N core H core O core 74.5739 45.0000 1.4078 3.0000 0.3956 -N core H core N core 79.7136 45.0000 0.5316 1.0000 0.5437 -N core H core H core 80.2201 6.8385 7.5000 1.0000 0.1000 -H core C core N core 0.0000 0.2694 2.1363 1.8036 0.0000 -H core O core N core 0.0000 1.0574 0.1000 2.7676 0.0000 -H core N core N core 0.0000 0.0100 1.0929 2.1728 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core H core O core 65.0000 13.8815 5.0583 1.4900 0.4985 -O core C core C core 73.5312 44.7275 0.7354 1.0684 3.0000 -O core C core O core 79.4761 36.3701 1.8943 3.0000 0.7351 -O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 -O core C core H core 70.1880 20.9562 0.3864 1.6924 0.0050 -O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 -O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 -H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 -C core C core S core 84.6560 37.5724 2.4323 1.0000 0.2186 -C core S core S core 66.4312 22.0458 2.1462 2.9191 2.8500 -C core H core S core 90.0000 17.7047 0.5527 2.9442 0.0100 -S core C core C core 83.8916 7.6861 0.6380 2.7716 2.9855 -S core C core S core 80.7413 14.2455 1.0576 2.1084 0.8844 -S core S core S core 75.0248 51.5473 0.9217 1.0000 0.3803 -S core C core H core 86.9128 46.7509 0.5275 1.0000 0.5759 -S core H core S core 84.0932 24.3583 0.4025 1.3081 2.9757 -S core H core H core 90.0000 34.2442 0.7683 3.0000 2.9136 -H core C core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -H core S core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -H core H core S core 0.0000 5.0000 2.0000 1.2500 0.0000 -H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 -H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 -Si core Si core Si core 71.0490 32.4076 1.2648 1.2899 0.0133 -Si core H core Si core 77.2616 5.0190 7.8944 1.0400 4.0000 -Si core H core H core 75.7983 14.4132 2.8640 1.0400 4.0000 -Si core O core Si core 99.8997 26.6610 2.1237 1.4341 0.0100 -Si core H core O core 73.6998 40.0000 1.8782 1.1290 4.0000 -Si core O core O core 98.2184 38.9429 0.7727 2.2641 1.1658 -O core Si core Si core 39.2858 1.3068 5.6478 3.0000 3.8972 -O core H core Si core 79.2126 4.8973 8.0000 2.1209 1.0859 -O core O core Si core 82.7397 32.1198 1.8862 1.5443 0.1058 -H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 -H core Si core Si core 0.0000 27.4206 6.0000 1.0400 1.6371 -H core O core Si core 0.0000 7.0550 3.9236 1.0400 1.6371 -C core C core Si core 72.5239 22.3583 2.0393 1.0400 1.0031 -Si core C core C core 69.1709 18.9268 2.1226 1.0400 1.0031 -C core Si core Si core 68.6453 18.7377 2.0496 1.0400 1.0031 -Si core C core Si core 68.9902 19.7021 2.0587 1.0400 1.0031 -C core H core Si core 72.6403 13.6964 2.4702 1.0400 1.0000 -Si core C core H core 71.8708 14.6864 2.4702 1.0400 1.0000 -Si core N core Si core 60.6199 17.7559 1.0576 1.0400 2.1459 -Si core N core N core 74.1294 20.6494 2.1244 1.0400 0.7689 -Si core O core N core 57.0650 9.4985 0.3423 1.0400 0.7689 -N core Si core Si core 24.1137 1.7457 0.2198 1.0400 4.1125 -Si core H core N core 68.7410 15.5851 1.8545 1.0400 0.8613 -N core H core Si core 80.9040 4.0560 1.2284 1.0400 1.6982 -N core N core Si core 60.0000 10.0000 0.7500 1.0400 1.0000 -N core O core Si core 69.8728 32.7155 1.5875 1.0400 2.2466 -O core N core Si core 69.8728 27.1273 1.5875 1.0400 2.2466 -H core N core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -O core C core Si core 85.8521 12.6881 1.0112 1.3220 1.0000 -Si core C core O core 71.7524 35.8987 1.5000 1.0487 1.0000 -C core O core Si core 70.0000 5.0250 1.0000 1.2500 1.0000 -H core C core Si core 0.0000 2.5000 1.0000 1.2500 1.0000 -Fe core C core C core 29.1655 3.3035 0.2000 1.0562 1.1221 -C core C core Fe core 59.8697 2.8115 1.9262 1.4056 0.7602 -Fe core C core Fe core 25.4591 15.9430 0.9664 1.1088 2.2242 -C core Fe core Fe core 88.6279 26.0015 1.0328 2.0576 0.2361 -C core H core Fe core 47.3695 16.9204 4.1052 1.0050 0.1000 -Fe core H core H core 34.1965 6.6782 6.5943 1.5365 1.3895 -H core H core Fe core 0.1000 30.0000 3.4094 1.5166 2.4379 -H core Fe core Fe core 0.0000 8.2994 5.7832 1.7716 2.9873 -Fe core H core Fe core 21.2590 6.5954 0.9951 1.0000 2.8006 -O core C core Fe core 90.0000 12.8684 1.4601 1.0000 0.8757 -C core O core Fe core 18.8567 24.3753 3.9647 1.5314 0.1000 -Fe core O core O core 79.7335 0.0100 0.1392 2.1948 0.4968 -O core Fe core Fe core 57.6787 4.8566 2.5768 1.0000 0.7552 -O core H core Fe core 59.4556 10.2025 0.7481 1.0000 1.4521 -O core O core Fe core 73.6721 32.6330 1.7223 1.4351 1.0221 -Fe core O core Fe core 65.7545 5.6268 4.0645 2.6730 1.7794 -H core O core Fe core 0.0000 4.6026 2.5343 1.1051 0.7284 -Fe core H core O core 34.0653 20.1868 4.7461 1.6752 0.1000 -H core O core Cl core 0.0000 0.0100 0.5211 1.3859 0.0000 -Ni core C core C core 62.5000 16.6806 0.7981 1.0711 0.9630 -C core C core Ni core 87.6241 12.6504 1.8145 1.5298 0.6154 -C core Ni core Ni core 100.0000 40.4895 1.6455 1.7667 0.0100 -Ni core C core Ni core 5.0994 3.1824 0.7016 2.2665 0.7465 -Ni core H core H core 106.3969 30.0000 0.9614 2.2693 1.9664 -H core H core Ni core 0.0000 26.3327 4.6867 1.0404 0.8177 -H core Ni core Ni core 0.0000 60.0000 1.8471 1.8931 0.6331 -Ni core H core Ni core 30.3748 1.0000 4.8528 3.1660 0.1019 -Ni core C core H core 97.5742 10.9373 2.5200 1.0000 1.8558 -H core C core Ni core 0.0000 0.2811 1.1741 3.8138 0.9136 -C core H core Ni core 84.0006 45.0000 0.6271 1.0000 3.0000 -H core C core Zr core 0.0000 0.0019 6.0000 1.0400 0.0000 -O core H core Zr core 42.5058 10.0776 5.0000 1.1912 0.9289 -O core H core Y core 50.0000 4.9111 1.0014 1.1000 1.0000 -O core H core Ba core 90.0000 4.4647 1.6312 1.1000 1.0000 -Zr core O core O core 55.8643 20.0000 0.3771 1.4634 0.1000 -Y core O core O core 50.0000 20.0000 4.0000 2.8010 1.8576 -Ba core O core O core 90.0000 1.9850 5.0000 1.2332 0.2383 -O core Zr core Zr core 5.9871 8.9966 0.2147 3.0000 2.7977 -O core Zr core Y core 8.1047 0.0887 0.1451 2.8519 0.1000 -O core Zr core Ba core 62.7913 3.1555 2.9321 1.4679 1.8172 -O core Y core Y core 3.0435 5.9522 9.0000 1.1000 1.6570 -O core Y core Ba core 79.3434 1.5639 1.7219 2.3497 1.3741 -O core Ba core Ba core 54.7688 2.3715 3.0312 1.4931 1.6441 -O core O core Zr core 80.0000 10.0000 1.2500 1.2000 0.5554 -O core O core Y core 80.0000 15.0000 1.2500 1.2000 0.5554 -Cu core O core O core 96.2265 4.5610 12.0000 1.5204 0.3211 -Cu core O core O core 0.0000 9.1552 7.9919 1.5386 0.1660 -O core Cu core Cu core 100.0000 10.1065 6.0000 3.6601 1.0000 -O core H core Cu core 55.0417 3.5032 3.9979 1.0400 1.5171 -O core O core Cu core 70.0000 30.0000 2.0000 1.2500 1.0000 -Cu core O core Cu core 66.7783 14.3146 0.7911 1.2333 1.0000 -Cu core O core Cl core 96.6924 9.4823 5.7883 2.2640 0.2248 -Cu core O core Cl core 0.0000 3.8549 3.7230 1.0400 0.1482 -Cl core Cu core Cu core 0.0000 11.2336 6.8851 1.0893 1.0000 -Cu core Cu core Cl core 90.0000 5.0811 5.2147 1.8538 1.0000 -Cu core Cl core Cl core 0.0100 21.1482 0.3506 1.4361 1.0000 -O core H core Zn core 77.5446 9.9016 2.3157 2.3770 0.4543 -Zn core O core O core 10.4094 39.9915 0.7072 2.6162 2.0000 -O core Zn core Zn core 37.8790 32.3525 0.2657 1.1000 0.4403 -Zn core O core Zn core 16.9624 30.3241 0.2697 3.0708 2.0000 -O core O core Zn core 60.2000 20.0000 0.5000 2.0000 1.0000 -C core C core Au core 58.3918 13.9641 2.0300 2.2787 1.2404 -C core H core Au core 76.5969 12.6012 2.4132 2.5627 0.8279 -C core S core Au core 90.0000 50.0000 1.5719 2.3596 3.8728 -S core C core Au core 82.8568 50.0000 2.7832 1.1255 0.0101 -S core H core Au core 82.2324 23.9964 0.7710 2.4404 2.1085 -S core S core Au core 90.0000 15.5832 0.1041 3.0000 1.2165 -Au core C core C core 71.3861 3.9232 2.1478 2.1341 1.1259 -Au core C core H core 63.1192 38.3129 2.6511 1.0000 1.0152 -Au core C core S core 33.9374 50.0000 1.6182 2.5397 0.1948 -Au core H core H core 47.1487 9.2600 2.9275 2.5657 1.3836 -Au core H core S core 56.6111 27.1999 3.8869 1.4852 0.9903 -Au core S core S core 20.0000 24.0506 2.1768 1.7970 0.5636 -Au core C core Au core 20.0000 7.2189 1.6647 1.2857 0.9966 -Au core H core Au core 32.9056 9.2673 0.1644 1.0000 1.0082 -Au core S core Au core 59.2439 17.8425 2.8942 2.3376 1.0982 -S core Au core Au core 73.1787 11.1483 3.6845 1.5584 0.5612 -reaxff3_penalty kcal -C core C core C core 6.2933 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 10.2661 -C core O core O core -46.1315 -C core C core N core 0.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core N core 0.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core H core N core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core N core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core N core 0.0000 -C core H core O core 0.0000 -O core C core C core 0.0000 -O core C core O core 67.6777 -O core O core O core 50.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core H core 0.0000 -H core C core O core 0.0000 -H core C core S core 0.0000 -H core O core O core 0.0000 -H core H core O core 0.0000 -C core C core S core 0.0000 -S core C core C core 0.0000 -C core H core S core 0.0000 -S core C core H core 0.0000 -S core C core S core 0.0000 -S core H core H core 0.0000 -S core H core S core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -H core H core S core 0.0000 -C core C core Si core 0.0000 -Si core C core C core 0.0000 -C core Si core Si core 0.0000 -Si core C core Si core 0.0000 -C core H core Si core 0.0000 -Si core C core H core 0.0000 -Si core N core Si core 0.0000 -Si core N core N core 0.0000 -Si core O core N core 0.0000 -N core Si core Si core 0.0000 -Si core H core N core 0.0000 -N core H core Si core 0.0000 -N core N core Si core 0.0000 -N core O core Si core 0.0000 -O core N core Si core 0.0000 -H core N core Si core 0.0000 -O core C core Si core 0.0000 -Si core C core O core 0.0000 -C core O core Si core 0.0000 -H core C core Si core 0.0000 -Fe core C core C core 0.0000 -C core C core Fe core 0.0000 -Fe core C core Fe core 0.0000 -C core Fe core Fe core 0.0000 -C core H core Fe core 0.0000 -Fe core H core H core 0.0000 -H core H core Fe core 0.0000 -H core Fe core Fe core 0.0000 -Fe core H core Fe core 0.0000 -Fe core H core Fe core 0.0000 -O core C core Fe core 0.0000 -C core O core Fe core 0.0000 -Fe core O core O core 0.0000 -O core Fe core Fe core 0.0000 -O core H core Fe core 0.0000 -O core O core Fe core 0.0000 -Fe core O core Fe core 0.0000 -H core O core Fe core 0.0000 -Fe core H core O core 0.0000 -H core O core Cl core 0.0000 -Ni core C core C core 0.0000 -C core C core Ni core 0.0000 -C core Ni core Ni core 0.0000 -Ni core C core Ni core 0.0000 -Ni core H core H core 0.0000 -H core H core Ni core 0.0000 -H core Ni core Ni core 0.0000 -Ni core H core Ni core 0.0000 -Ni core H core Ni core 0.0000 -Ni core C core H core 0.0000 -H core C core Ni core 0.0000 -C core H core Ni core 0.0000 -H core C core Zr core 0.0000 -O core H core Zr core 0.0000 -O core H core Y core 0.0000 -O core H core Ba core 0.0000 -Zr core O core O core 0.0000 -Y core O core O core 0.0000 -Ba core O core O core 0.0000 -O core Zr core Zr core 0.0000 -O core Zr core Y core 0.0000 -O core Zr core Ba core 0.0000 -O core Y core Y core 0.0000 -O core Y core Ba core 0.0000 -O core Ba core Ba core 0.0000 -O core O core Zr core 0.0000 -O core O core Y core 0.0000 -Cu core O core O core 0.0000 -Cu core O core O core 0.0000 -O core Cu core Cu core 0.0000 -O core H core Cu core 0.0000 -O core O core Cu core 0.0000 -Cu core O core Cu core 0.0000 -Cu core O core Cl core 0.0000 -Cu core O core Cl core 0.0000 -Cl core Cu core Cu core 0.0000 -Cu core Cu core Cl core 0.0000 -Cu core Cl core Cl core 0.0000 -C core C core Au core 0.0000 -C core H core Au core 0.0000 -C core S core Au core 0.0000 -S core C core Au core 0.0000 -S core H core Au core 0.0000 -S core S core Au core 0.0000 -Au core C core C core 0.0000 -Au core C core H core 0.0000 -Au core C core S core 0.0000 -Au core H core H core 0.0000 -Au core H core S core 0.0000 -Au core S core S core 0.0000 -Au core C core Au core 0.0000 -Au core H core Au core 0.0000 -Au core S core Au core 0.0000 -S core Au core Au core 0.0000 -reaxff3_conjugation kcal -C core O core O core -25.3063 26.5405 2.6962 2.1365 -N core O core O core -18.0069 1.6725 0.7903 1.7602 -N core O core N core -0.9193 1.6725 0.7903 1.7602 -C core C core S core 0.1463 26.5405 2.6962 2.1365 -S core C core C core 0.1463 26.5405 2.6962 2.1365 -S core C core S core 0.1463 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.1200 -3.5800 1.4500 19.5000 -H core O core N core 2.1215 -7.5000 1.4500 19.5000 -H core N core O core 1.7500 -4.3286 1.4500 19.5000 -H core N core N core 2.4000 -2.3575 1.4500 19.5000 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 34.7453 0.0288 -6.3507 -1.6000 -C core C core C core H core -0.2500 29.2131 0.2945 -4.9581 -2.1802 -H core C core C core H core -0.2500 31.2081 0.4539 -4.8923 -2.2677 -C core C core C core O core -0.3495 22.2142 -0.2959 -2.5000 -1.9066 -H core C core C core O core 0.0646 24.3195 0.6259 -3.9603 -1.0000 -O core C core C core O core -0.5456 5.5756 0.8433 -5.1924 -1.0180 -C core C core O core C core 1.7555 27.9267 0.0072 -2.6533 -1.0000 -C core C core O core H core -1.4358 36.7830 -1.0000 -8.1821 -1.0000 -H core C core O core C core -1.3959 34.5053 0.7200 -2.5714 -2.1641 -H core C core O core H core -2.5000 70.0597 1.0000 -3.5539 -2.9929 -C core C core O core O core 0.6852 11.2819 -0.4784 -2.5000 -2.1085 -H core C core O core O core 0.1933 80.0000 1.0000 -4.0590 -3.0000 -O core C core O core C core -1.9889 76.4820 -0.1796 -3.8301 -3.0000 -O core C core O core H core 0.2160 72.7707 -0.7087 -4.2100 -3.0000 -O core C core O core O core -2.5000 71.0772 0.2542 -3.1631 -3.0000 -C core O core O core C core 2.5000 -0.6002 1.0000 -3.4297 -2.8858 -C core O core O core H core -2.5000 -3.3822 0.7004 -5.4467 -2.9586 -C core O core O core O core 1.2329 -4.0000 1.0000 -2.5000 -1.7479 -H core O core O core H core 2.2500 -6.0000 1.0000 -2.6189 -1.0000 -H core O core O core O core 0.4723 -12.0000 -1.0000 -2.5000 -1.0000 -O core O core O core O core -2.5000 -25.0000 1.0000 -2.5000 -1.0000 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core C core C core X core 0.0000 50.0000 0.3000 -4.0000 -2.0000 -X core O core O core X core 0.5511 25.4150 1.1330 -5.1903 -1.0000 -X core C core S core X core 0.8010 -4.8864 0.0100 -2.5000 0.0000 -X core S core S core X core 2.0000 -2.5000 2.0000 -2.3827 0.0000 -H core Si core Si core H core 0.0000 0.0000 0.0640 -2.4426 0.0000 -H core Si core Si core Si core 0.0000 0.0000 0.1587 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 -X core N core Si core X core 0.0000 0.0000 0.0000 -2.4426 0.0000 -C core C core O core O core -2.0000 73.0530 1.5000 -9.0000 -2.0000 -C core O core O core C core 0.0002 80.0000 -1.5000 -2.5000 -2.0000 -O core C core O core O core -1.8835 20.0000 1.5000 -9.0000 -2.0000 -C core C core C core Ni core 0.0000 5.0000 0.4000 -6.0000 0.0000 -Ni core C core C core Ni core 0.0000 44.3024 0.4000 -4.0000 0.0000 -H core C core C core Ni core 0.0000 21.7038 0.0100 -4.0000 0.0000 -H core C core Ni core C core 0.0000 5.2500 0.0100 -6.0000 0.0000 -C core C core Ni core C core 0.0000 5.1676 0.0100 -5.9539 0.0000 -C core C core Ni core H core 0.0000 5.1676 0.0100 -5.9539 0.0000 -H core O core Cu core O core -1.5000 6.8333 -0.1978 -1.4683 0.0000 -H core O core Cu core Cl core 0.1589 12.5000 0.4388 -1.5000 0.0000 -C core C core N core H core -1.0000 71.4280 -0.5000 -8.0000 -1.9825 -H core C core N core H core -1.0000 63.9914 0.7449 -8.0000 -2.1051 -O core C core N core H core -1.0000 24.9527 1.0000 -4.6063 -2.5261 -O core C core C core N core 1.0000 25.3373 1.0000 -4.1453 -0.9511 -N core C core C core N core -1.0000 21.8427 1.0000 -4.0686 -1.7241 -C core C core N core C core 1.0000 83.8750 1.0000 -6.5279 -1.6589 -O core C core N core C core -1.0000 48.6477 1.0000 -8.0000 -1.8038 -H core C core C core N core 1.0000 98.8297 -0.2745 -4.9954 -1.9000 -N core C core N core H core 0.5000 2.8273 -0.1650 -7.9605 -2.0202 -H core C core N core C core -1.0000 92.9120 -0.4541 -7.7688 -1.5996 -X core C core N core X core 0.2176 40.4126 0.3535 -3.9875 -2.0051 -X core H core N core X core 0.0000 0.1032 0.3000 -5.0965 0.0000 -X core O core N core X core 1.1397 61.3225 0.5139 -3.8507 -2.7831 -X core N core N core X core 0.7265 44.3155 1.0000 -4.4046 -2.0000 -N core C core N core N core -0.0949 8.7582 0.3310 -7.9430 -2.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_oxidative.lib b/cmd_line/gulp/Libraries/reaxff_oxidative.lib deleted file mode 100644 index 6fa1b889f94..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_oxidative.lib +++ /dev/null @@ -1,178 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -species -C core -H core -O core -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0010000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3825 1.1359 1.2104 -H core 0.7853 -0.1000 -0.1000 -O core 1.2477 1.0863 0.9088 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -reaxff1_over -C core 34.7289 8.6991 13.3894 -2.8983 -H core 3.3517 1.9771 0.7571 -15.7683 -O core 3.3754 20.4140 0.2702 -3.6141 -reaxff1_under kcal -C core 33.2433 -H core 0.0000 -O core 36.9573 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 1.0003 -reaxff1_angle -C core 2.5000 2.9663 -H core 2.1488 2.8793 -O core 2.7025 2.9225 -reaxff1_morse kcal -C core 9.7602 0.1853 1.9133 2.1346 -H core 9.3557 0.0419 1.5904 5.0518 -O core 10.2127 0.0904 1.9236 7.7719 -# -# Element parameters -# -reaxff_chi -C core 5.8678 -H core 5.3200 -O core 8.5000 -reaxff_mu -C core 7.0000 -H core 7.4366 -O core 8.9989 -reaxff_gamma -C core 0.9000 -H core 1.0206 -O core 1.0503 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0750 6.8316 -0.1000 9.2605 -0.4591 37.7369 -O core O core -0.1302 6.2919 -0.1239 7.6487 -0.1244 29.6439 -reaxff2_bo bo13 -C core H core -0.0500 6.8315 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0593 4.8358 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1463 5.2913 -0.3174 7.0303 -0.1613 10.8851 -H core O core -0.0657 5.0451 0.0000 0.0000 0.0000 6.0000 -reaxff2_bond kcal -C core C core 156.5953 100.0397 80.0000 -0.8157 0.4527 -C core H core 170.2316 0.0000 0.0000 -0.5931 5.2267 -H core H core 156.0973 0.0000 0.0000 -0.1377 2.9907 -C core O core 160.4802 105.1693 23.3059 -0.3873 0.5341 -O core O core 60.1463 176.6202 51.1430 -0.2802 0.2441 -H core O core 180.4373 0.0000 0.0000 -0.8074 1.2490 -reaxff2_over -C core C core 0.4235 -C core H core 0.7140 -H core H core 0.8240 -C core O core 1.0000 -O core O core 0.9114 -H core O core 0.5514 -reaxff2_morse kcal -C core H core 0.1219 9.8442 1.4000 1.1203 -1.0000 -1.0000 -H core O core 0.0344 10.3247 1.6800 0.9013 -1.0000 -1.0000 -C core O core 0.1131 9.8442 1.8523 1.2775 1.1342 1.0621 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 67.2326 22.0695 1.6286 1.8089 1.7959 -C core C core H core 65.2527 14.3185 6.2977 1.1530 0.5645 -C core H core H core 70.0840 25.3540 3.4508 3.0000 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 49.5561 7.3771 4.9568 1.0010 0.7533 -C core O core O core 77.1171 39.8746 2.5403 2.1240 1.7740 -C core H core O core 65.0000 14.2057 4.8649 1.7185 0.3504 -O core C core C core 74.3994 44.7500 0.7982 1.0528 3.0000 -O core C core O core 77.9854 36.6201 2.0201 3.0000 0.7434 -O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 -O core C core H core 71.5018 21.7062 0.4735 1.1793 0.5186 -O core H core O core 84.9468 23.3540 1.5057 1.3023 2.6374 -O core H core H core 77.0645 10.4737 1.2895 1.1043 0.9924 -H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 -H core O core O core 0.0000 0.0148 6.0000 1.0400 0.0000 -H core H core O core 0.0000 9.7025 6.0000 1.0400 0.0000 -reaxff3_penalty kcal -C core C core C core 15.4141 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 15.9906 -C core O core O core -42.9758 -C core H core O core 0.0000 -O core C core C core 0.0000 -O core C core O core 67.0264 -O core O core O core 50.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core H core 0.0000 -H core C core O core 0.0000 -H core O core O core 0.0000 -H core H core O core 0.0000 -reaxff3_conjugation kcal -C core O core O core -24.3902 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 1.9682 -4.4628 1.7976 3.0000 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 11.5822 0.1879 -4.7057 -2.2047 -C core C core C core H core -0.2500 31.2596 0.1709 -4.6391 -1.9002 -H core C core C core H core -0.1770 30.0252 0.4340 -5.0019 -2.0697 -C core C core C core O core -0.7098 22.2951 0.0060 -2.5000 -2.1688 -H core C core C core O core -0.3568 22.6472 0.6045 -4.0088 -1.0000 -O core C core C core O core -0.0528 6.8150 0.7498 -5.0913 -1.0000 -C core C core O core C core 2.0007 25.5641 -0.0608 -2.6456 -1.1766 -C core C core O core H core -1.1953 42.1545 -1.0000 -8.0821 -1.0000 -H core C core O core C core -0.9284 34.3952 0.7285 -2.5440 -2.4641 -H core C core O core H core -2.5000 79.6980 1.0000 -3.5697 -2.7501 -C core C core O core O core -0.0179 5.0603 -0.1894 -2.5000 -2.0399 -H core C core O core O core -0.5583 80.0000 1.0000 -4.4000 -3.0000 -O core C core O core C core -2.5000 76.0427 -0.0141 -3.7586 -2.9000 -O core C core O core H core 0.0345 78.9586 -0.6810 -4.1777 -3.0000 -O core C core O core O core -2.5000 66.3525 0.3986 -3.0293 -3.0000 -C core O core O core C core 2.5000 -0.5332 1.0000 -3.5096 -2.9000 -C core O core O core H core -2.5000 3.3219 0.7180 -5.2021 -2.9330 -H core O core O core H core 2.2500 -6.2288 1.0000 -2.6189 -1.0000 -C core O core O core O core 0.0531 -17.3983 1.0000 -2.5000 -2.1584 -H core O core O core O core 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 -O core O core O core O core -2.5000 -25.0000 1.0000 -2.5000 -1.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_sicho.lib b/cmd_line/gulp/Libraries/reaxff_sicho.lib deleted file mode 100644 index 58abdf6baac..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_sicho.lib +++ /dev/null @@ -1,238 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# -# Parameters in this file: -# -# K. Chenoweth et al, J. Am. Chem. Soc., 127, 7192 (2006) -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0001000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 3.259300 1.500100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3644 1.2395 1.2636 -H core 0.6853 -0.1000 -0.1000 -O core 1.2891 1.0323 0.9456 -Si core 1.9007 1.2962 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -Si core 4.0000 4.0000 4.0000 4.0000 -reaxff1_over -C core 33.5629 5.7133 11.9957 -2.8983 -H core 3.2462 3.8654 1.0000 -15.7683 -O core 3.5512 20.7724 0.5074 -3.6141 -Si core 190.1166 4.6110 0.8381 -5.4765 -reaxff1_under kcal -C core 31.8793 -H core 0.0000 -O core 30.8697 -Si core 24.9985 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 29.2540 -Si core 0.0000 0.0000 -reaxff1_angle -C core 4.7820 2.9663 -H core 3.3504 2.8793 -O core 2.7025 2.9225 -Si core 2.2852 2.5791 -reaxff1_morse kcal -C core 9.4734 0.1720 1.9803 2.1241 -H core 9.3992 0.0622 1.3588 5.0518 -O core 10.2186 0.0880 1.9741 7.7719 -Si core 12.9535 0.2201 1.9947 1.3506 -# -# Element parameters -# -reaxff_chi -C core 5.7254 -H core 3.8196 -O core 8.5000 -Si core 2.9154 -reaxff_mu -C core 6.9235 -H core 9.8832 -O core 6.9793 -Si core 7.0174 -reaxff_gamma -C core 0.8712 -H core 0.7625 -O core 0.8628 -Si core 0.6294 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.1042 6.1688 -0.2010 8.6973 -0.7584 38.4226 -O core O core -0.1290 7.0000 -0.1679 7.7980 -0.2106 29.4721 -C core Si core -0.1064 6.4957 -0.2869 8.3842 -0.5558 17.2117 -O core Si core -0.1142 6.9349 -0.4537 30.3000 -0.3000 36.0000 -reaxff2_bo bo13 -C core H core -0.0098 8.5954 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0169 5.8818 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1729 4.9857 -0.2388 7.5568 -0.1638 12.1551 -H core Si core -0.0474 6.5704 -0.0103 0.0000 0.0000 6.0000 -Si core Si core -0.0593 8.0170 -0.1786 18.1800 -0.3000 16.0000 -reaxff2_bond kcal -C core C core 139.8093 110.6913 77.2102 0.2737 0.1235 -C core H core 159.8520 0.0000 0.0000 -0.4646 12.3878 -H core H core 170.0433 0.0000 0.0000 -0.3573 9.6471 -C core O core 161.6647 58.4169 126.5609 0.2952 0.3211 -O core O core 87.8137 171.0665 40.0000 0.9810 0.8827 -C core Si core 119.1620 83.3504 0.0000 0.1175 0.2527 -H core Si core 261.8327 0.0000 0.0000 -0.7842 20.0570 -O core Si core 282.1448 39.0786 0.0000 -0.8744 9.4685 -Si core Si core 86.6074 47.8910 30.0000 0.6601 0.3370 -reaxff2_over -C core C core 0.3288 -C core H core 0.6170 -H core H core 0.7489 -C core O core 0.4055 -O core O core 1.0000 -C core Si core 0.1009 -H core Si core 0.5715 -O core Si core 0.5909 -Si core Si core 0.0145 -reaxff2_morse kcal -C core H core 0.0431 10.3632 1.7204 1.0386 -1.0000 -1.0000 -C core O core 0.1142 9.4709 1.9602 1.3065 1.1260 1.0865 -H core O core 0.0450 10.4434 1.8703 0.9232 -1.0000 -1.0000 -C core Si core 0.0529 13.2006 2.0696 1.7495 1.5081 -1.0000 -H core Si core 0.0659 13.7160 1.4966 1.3115 -1.0055 -1.0000 -O core Si core 0.1156 11.3726 2.0255 1.7205 1.3699 -1.0000 -Si core Si core 0.1365 11.1784 1.9123 1.7095 1.4858 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 75.3892 20.0233 2.1017 1.0400 0.0031 -C core C core H core 71.5185 11.6939 6.5331 1.0400 0.0000 -C core H core H core 72.0977 8.3496 2.2003 1.0400 0.2000 -H core C core C core 0.0000 28.5244 6.0000 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 74.0268 28.8967 1.2260 1.0400 4.6228 -C core O core O core 80.2138 52.6408 1.3212 1.0400 4.6228 -C core H core O core 79.3704 19.7034 2.5917 1.0400 0.0000 -O core C core C core 76.4435 43.0224 0.6138 1.0400 0.4897 -O core C core O core 81.4803 53.9823 0.8786 1.0400 0.4897 -O core O core O core 78.4963 61.0192 1.0093 1.0400 0.4897 -O core C core H core 82.1464 36.8788 1.3932 1.0400 0.0000 -O core H core O core 89.4640 10.1026 4.7764 1.0400 0.0000 -O core H core H core 81.7479 15.4269 4.2247 1.0400 0.0000 -H core C core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -Si core Si core Si core 78.5354 38.9251 0.8265 1.2887 0.0100 -Si core H core Si core 79.0822 11.1429 2.5009 1.2359 2.7527 -Si core H core H core 79.0377 9.4230 4.0267 1.0050 3.2371 -Si core O core Si core 75.1800 19.3598 1.2213 1.1463 3.9834 -Si core H core O core 63.9892 16.5864 4.1343 1.0000 3.2120 -Si core O core O core 89.0000 34.7562 0.3372 1.2711 0.2152 -O core Si core Si core 63.5212 1.7624 0.3862 1.1252 2.6557 -O core H core Si core 69.2579 4.4688 5.8970 1.1218 3.6100 -O core O core Si core 87.1521 16.3509 2.2547 1.0758 1.1312 -H core H core Si core 0.0000 49.9658 5.9898 1.0279 1.6112 -H core Si core Si core 0.0000 24.8597 5.8973 1.0634 1.5840 -H core O core Si core 0.0000 7.4792 3.9744 1.0099 1.6980 -C core C core Si core 64.5561 20.9500 1.9842 1.0477 1.0417 -Si core C core C core 69.6070 20.4933 2.1373 1.1315 1.0375 -C core Si core Si core 58.7586 16.6923 1.9877 1.0094 0.9878 -Si core C core Si core 71.3550 20.3460 2.0415 1.0345 1.0111 -C core H core Si core 67.2572 11.8513 2.4212 1.0202 1.0191 -Si core C core H core 71.0461 15.3115 2.4106 1.1311 1.0505 -O core C core Si core 83.4540 13.2996 0.9157 1.2768 0.9692 -Si core C core O core 60.1831 41.2192 1.3565 1.0135 1.0285 -C core O core Si core 76.6122 5.4827 0.9914 1.2774 0.9836 -H core C core Si core 0.0000 2.7081 1.1497 1.2657 0.9548 -reaxff3_penalty kcal -C core C core C core 35.9933 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 0.0000 -C core O core O core -35.0000 -C core H core O core 0.0000 -O core C core C core 0.0000 -O core C core O core 0.0000 -O core O core O core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core H core 0.0000 -H core C core O core 0.0000 -H core O core O core 0.0000 -H core H core O core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -C core C core Si core 0.0000 -Si core C core C core 0.0000 -C core Si core Si core 0.0000 -Si core C core Si core 0.0000 -C core H core Si core 0.0000 -Si core C core H core 0.0000 -O core C core Si core 0.0000 -Si core C core O core 0.0000 -C core O core Si core 0.0000 -H core C core Si core 0.0000 -reaxff3_conjugation kcal -C core C core C core 2.4996 26.5405 2.6962 2.1365 -O core O core O core -38.4200 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.2017 -7.1638 1.6003 1.7032 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core 0.0000 38.9174 0.3649 -8.2931 -2.0127 -C core C core C core H core 0.0000 49.1001 0.2713 -8.5284 -1.5309 -H core C core C core H core 0.0000 34.0265 0.3804 -6.3917 -0.9965 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core C core O core X core 3.9830 13.0320 0.4739 -1.9813 -2.0000 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core O core O core X core 0.0318 23.1045 1.2614 -12.3670 0.0000 -X core C core C core X core 0.0000 0.6675 0.0000 -8.2352 0.0000 -H core Si core Si core H core 0.0000 0.0000 0.0640 -2.4426 0.0000 -H core Si core Si core Si core 0.0000 0.0000 0.1587 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 - ERROR: Species number out of bounds in torsion parameters! diff --git a/cmd_line/gulp/Libraries/reaxff_sio2.lib b/cmd_line/gulp/Libraries/reaxff_sio2.lib deleted file mode 100644 index 93e5fdc5722..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_sio2.lib +++ /dev/null @@ -1,467 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold -# -reaxFFtol 0.0000010000 -# -# Species independent parameters -# -reaxff0_bond 50.000000 4.382200 -reaxff0_over 5.693700 1.635600 1.005300 7.628000 14.506700 -reaxff0_valence 33.866700 2.506700 1.117700 1.964500 -reaxff0_penalty 6.662300 0.180900 3.995400 -reaxff0_torsion 4.881500 10.000000 2.327600 1.790500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 25.612500 -# -# Species parameters -# -reaxff1_radii -C core 1.3647 1.2018 1.2661 -H core 0.6650 -0.1000 -0.1000 -O core 1.1693 1.0200 0.9809 -N core 1.2360 1.1602 1.0365 -S core 1.9405 1.5479 1.4601 -Si core 2.0132 1.5629 -1.0000 -Pt core 1.9907 -1.0000 -1.0000 -Zr core 2.1000 -1.0000 -1.0000 -Ni core 1.8503 0.1000 -1.0000 -Cu core 1.9178 0.1000 -1.0000 -Co core 2.0075 0.1000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -S core 2.0000 4.0000 6.0000 4.0000 -Si core 4.0000 4.0000 4.0000 4.0000 -Pt core 3.0000 6.0000 3.0000 3.0000 -Zr core 4.0000 6.0000 4.0000 4.0000 -Ni core 2.0000 2.0000 2.0000 2.0000 -Cu core 1.0000 1.0000 1.0000 1.0000 -Co core 3.0000 3.0000 3.0000 3.0000 -reaxff1_over -C core 29.6014 5.0514 11.9957 -17.6107 -H core 2.8307 3.5942 1.0000 -18.1553 -O core 4.3078 6.5805 1.0000 -7.3000 -N core 2.7335 2.5032 2.6432 -15.0000 -S core 23.2859 5.7487 12.7147 -11.0000 -Si core 5.2294 6.2293 0.1542 -3.6886 -Pt core 5.2294 6.2293 0.1542 -6.7740 -Zr core 5.2294 6.2293 0.1542 -3.2224 -Ni core 5.4547 6.5194 0.1542 -3.2224 -Cu core 5.2294 6.2293 0.1542 -3.2224 -Co core 5.2294 6.2293 0.1542 -3.3353 -reaxff1_under kcal -C core 35.6314 -H core 0.0000 -O core 39.2737 -N core 34.5504 -S core 52.9998 -Si core 11.4056 -Pt core 0.0000 -Zr core 0.0000 -Ni core 0.0000 -Cu core 0.0000 -Co core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 18.4195 -N core 1.0000 14.7406 -S core 2.0000 9.7177 -Si core 0.0000 0.0000 -Pt core 0.0000 0.0000 -Zr core 0.0000 0.0000 -Ni core 0.0000 0.0000 -Cu core 0.0000 0.0000 -Co core 0.0000 0.0000 -reaxff1_angle -C core 2.9280 2.9663 -H core 3.0626 2.8793 -O core 2.6656 2.9225 -N core 2.6491 2.8793 -S core 2.7466 2.8793 -Si core 2.9867 2.5791 -Pt core 2.9867 2.5791 -Zr core 2.9867 2.5791 -Ni core 2.9867 2.5791 -Cu core 2.9867 2.5791 -Co core 2.9867 2.5791 -reaxff1_morse kcal -C core 9.5729 0.1597 1.9091 2.7769 -H core 9.3943 0.0601 1.6054 4.3633 -O core 10.1761 0.0875 1.9580 7.2516 -N core 10.0725 0.1373 1.9333 8.0467 -S core 9.9575 0.2099 2.0677 4.9055 -Si core 12.1305 0.1306 2.2203 1.8838 -Pt core 12.8669 0.2452 1.9980 3.2118 -Zr core 12.8545 0.2542 2.1970 3.5938 -Ni core 12.1238 0.1582 1.9219 4.0351 -Cu core 12.2407 0.1621 1.9554 4.2220 -Co core 12.3582 0.2056 1.8480 3.4682 -# -# Element parameters -# -reaxff_chi -C core 5.7254 -H core 3.8196 -O core 8.5000 -N core 6.8418 -S core 6.5000 -Si core 1.8038 -Pt core 1.8038 -Zr core 1.8038 -Ni core 4.8038 -Cu core 4.8038 -Co core 4.8038 -reaxff_mu -C core 6.9235 -H core 9.8832 -O core 7.8386 -N core 6.3404 -S core 8.2545 -Si core 7.3852 -Pt core 7.3852 -Zr core 7.3852 -Ni core 7.3852 -Cu core 7.3852 -Co core 7.3852 -reaxff_gamma -C core 0.8712 -H core 0.7625 -O core 1.0804 -N core 0.8596 -S core 1.0336 -Si core 0.8218 -Pt core 0.8218 -Zr core 0.8218 -Ni core 0.8218 -Cu core 0.8218 -Co core 0.8218 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0966 5.9567 -0.1904 8.5003 -1.0820 50.0568 -C core O core -0.1406 5.6488 -0.2871 9.2845 -0.2029 19.7207 -O core O core -0.1613 5.6591 -0.2501 6.5155 -0.1587 10.5117 -C core N core -0.1771 4.9068 -0.3072 8.6708 -0.1754 30.0000 -O core N core -0.2439 4.8277 -0.3665 7.2396 -0.1616 21.7802 -N core N core -0.0869 5.3302 -0.1310 10.7257 -0.1418 13.1260 -C core S core -0.1029 5.6731 -0.2398 8.1175 -0.5211 18.9617 -O core S core -0.1100 7.1145 -0.4577 12.7569 -0.4038 49.5611 -N core S core -0.1805 5.6864 -0.3153 9.1227 -0.2034 40.3399 -S core S core -0.0950 6.4757 -0.2373 9.7875 -0.4781 17.8574 -O core Si core -0.5191 4.4529 -0.3683 4.2644 -0.3000 36.0000 -N core Si core -0.5241 4.4529 -0.3887 4.4334 -0.3000 36.0000 -C core Ni core -0.1026 4.9274 -0.2293 9.0755 -0.2000 16.0000 -O core Ni core -0.1049 5.8794 -0.2086 8.1880 -0.2000 16.0000 -C core Cu core -0.1086 6.1689 -0.2309 9.2387 -0.2000 16.0000 -C core Co core -0.1291 5.2562 -0.2167 7.4106 -0.2000 16.0000 -reaxff2_bo bo13 -C core H core -0.0093 8.5218 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0186 5.7036 0.0000 0.0000 0.0000 6.0000 -H core O core -0.0445 5.2553 0.0000 0.0000 0.0000 6.0000 -H core N core -0.0307 6.0744 0.0000 0.0000 0.0000 6.0000 -H core S core -0.0290 7.0050 0.0000 0.0000 0.0000 6.0000 -Si core Si core -0.0693 7.9365 -0.1963 7.5407 -0.3000 16.0000 -H core Si core -0.0395 6.3931 0.0000 0.0000 0.0000 6.0000 -reaxff2_bo -Pt core Pt core -0.1014 5.7631 -0.2000 15.0000 -0.2000 16.0000 -Zr core Zr core -0.1001 5.5699 -0.2000 15.0000 -0.2000 16.0000 -H core Ni core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Ni core Ni core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -H core Cu core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Cu core Cu core -0.1098 6.1263 -0.2000 15.0000 -0.2000 16.0000 -H core Co core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Co core Co core -0.0596 8.1864 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 142.9877 117.7932 70.0184 0.2152 0.1120 -C core H core 167.5082 0.0000 0.0000 -0.4457 18.9826 -H core H core 187.8546 0.0000 0.0000 -0.3116 8.6056 -C core O core 172.8767 109.3662 93.2629 0.5518 0.4387 -O core O core 118.8570 42.8420 167.6132 0.9092 0.8634 -C core N core 170.0282 132.5726 69.9149 0.2278 0.2304 -O core N core 147.4287 109.4565 61.7111 0.9507 0.7441 -N core N core 154.5270 128.3844 139.6322 0.2171 0.3601 -H core O core 199.5369 0.0000 0.0000 -0.9126 3.0178 -H core N core 212.4218 0.0000 0.0000 -0.5681 9.7582 -C core S core 128.9942 74.5848 55.2528 0.1035 0.2949 -H core S core 151.5159 0.0000 0.0000 -0.4721 9.4366 -O core S core 0.0000 0.0000 0.0000 0.5563 0.4259 -N core S core 0.0000 0.0000 0.0000 0.4438 0.3296 -S core S core 96.1871 93.7006 68.6860 0.0955 0.2723 -Si core Si core 113.7903 53.9894 30.0000 0.2535 0.2586 -H core Si core 138.8626 0.0000 0.0000 -0.1577 17.8821 -O core Si core 193.1177 41.1424 43.3991 -0.2085 0.9220 -N core Si core 185.4488 39.2832 43.3991 -0.1922 0.8538 -Pt core Pt core 90.1462 0.0000 0.0000 0.0004 1.0000 -Zr core Zr core 85.2900 0.0000 0.0000 0.0004 1.0000 -C core Ni core 83.3674 9.5695 0.0000 0.1186 0.8000 -H core Ni core 73.6182 0.0000 0.0000 -0.5004 9.0000 -O core Ni core 78.5440 11.8104 0.0000 0.1004 0.8000 -Ni core Ni core 73.6182 0.0000 0.0000 0.0004 1.0000 -C core Cu core 89.6936 5.9366 0.0000 0.1026 0.7370 -H core Cu core 73.6182 0.0000 0.0000 -0.5004 9.0000 -Cu core Cu core 70.2770 0.0000 0.0000 0.0004 1.0000 -C core Co core 83.8766 7.6132 0.0000 0.1332 0.7624 -H core Co core 73.6182 0.0000 0.0000 -0.5004 9.0000 -Co core Co core 68.1504 0.0000 0.0000 -0.4743 1.3468 -reaxff2_over -C core C core 0.1436 -C core H core 0.6385 -H core H core 0.6810 -C core O core 0.5000 -O core O core 0.8589 -C core N core 0.6500 -O core N core 0.7500 -N core N core 0.7500 -H core O core 0.5947 -H core N core 0.6000 -C core S core 0.6000 -H core S core 0.6000 -O core S core 0.6000 -N core S core 0.6000 -S core S core 0.6000 -Si core Si core 0.0742 -H core Si core 0.2901 -O core Si core 0.7695 -N core Si core 0.8217 -Pt core Pt core 0.3484 -Zr core Zr core 0.5438 -C core Ni core 0.2810 -H core Ni core 0.3418 -O core Ni core 0.2521 -Ni core Ni core 0.3418 -C core Cu core 0.4912 -H core Cu core 0.3418 -Cu core Cu core 0.3424 -C core Co core 0.2308 -H core Co core 0.3418 -Co core Co core 0.2865 -reaxff2_morse kcal -C core H core 0.0456 10.4263 1.7209 1.0384 -1.0000 -1.0000 -H core Si core 0.0449 12.4789 1.5545 1.1932 -1.0000 -1.0000 -O core Si core 0.1233 10.6931 1.7552 1.6096 1.2935 -1.0000 -N core Si core 0.1365 11.1784 1.9123 1.7095 1.4858 -1.0000 -H core O core 0.0447 10.1261 1.8006 0.9124 -1.0000 -1.0000 -C core Ni core 0.0825 11.8274 1.7233 1.4638 1.4254 -1.0000 -C core Cu core 0.0813 11.9584 1.7091 1.5703 1.3629 -1.0000 -C core Co core 0.0879 11.8588 1.7302 1.4583 1.4235 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 77.0860 49.1556 0.7273 1.0400 0.0933 -C core C core H core 70.3831 11.5011 7.4039 1.0400 0.0337 -C core H core H core 69.7271 12.9817 2.0676 1.0400 0.0839 -H core C core H core 0.0000 0.0000 6.0000 1.0400 0.0000 -H core C core C core 0.0000 3.2164 7.2937 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 74.0268 28.8967 1.2260 1.0400 4.6228 -C core O core O core 80.2138 52.6408 1.3212 1.0400 4.6228 -C core C core N core 66.4599 51.9415 0.7082 1.0400 4.6228 -C core O core N core 74.1764 40.5898 1.6351 1.0400 4.6228 -C core N core N core 67.4646 7.7402 2.9526 1.0400 4.6228 -C core H core O core 79.3704 19.7034 2.5917 1.0400 0.0000 -C core H core N core 72.6759 13.4161 5.9166 1.0400 0.0000 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core C core 76.4435 43.0224 0.6138 1.0400 0.4897 -O core C core O core 81.4803 53.9823 0.8786 1.0400 0.4897 -O core C core N core 89.4608 53.6036 0.7017 1.0400 0.4897 -O core O core O core 78.4963 61.0192 1.0093 1.0400 0.4897 -O core O core N core 79.0601 38.7432 2.1471 1.0400 0.4897 -O core N core N core 74.5183 54.0833 1.9745 1.0400 0.4897 -O core C core H core 82.1464 36.8788 1.3932 1.0400 0.0000 -O core H core O core 89.4640 10.1026 4.7764 1.0400 0.0000 -O core H core N core 87.0795 48.4138 1.4565 1.0400 0.0000 -O core H core H core 81.7479 15.4269 4.2247 1.0400 0.0000 -N core C core C core 70.5355 19.5076 1.2344 1.0400 2.7993 -N core C core O core 77.6934 20.6976 1.4669 1.0400 2.7993 -N core C core N core 78.1599 13.8502 1.8371 1.0400 2.7993 -N core O core O core 74.8323 35.2858 1.4738 1.0400 2.7993 -N core O core N core 77.6183 29.5041 1.2928 1.0400 2.7993 -N core N core N core 75.2419 20.4666 3.1280 1.0400 2.7993 -N core C core H core 81.6606 49.2031 0.6194 1.0400 0.0000 -N core H core O core 88.7810 66.7825 0.9625 1.0400 0.0000 -N core H core N core 89.4242 36.9752 1.1820 1.0400 0.0000 -N core H core H core 85.3507 23.0120 2.3616 1.0400 0.0000 -H core C core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core N core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core C core S core 74.9397 25.0560 1.8787 1.0400 0.0559 -S core C core C core 86.9521 36.9951 2.0903 1.0400 0.0559 -C core H core S core 74.9397 25.0560 1.8787 1.0400 0.0000 -S core C core H core 86.1791 36.9951 2.0903 1.0400 0.0000 -S core C core S core 85.3644 36.9951 2.0903 1.0400 0.0559 -S core H core H core 93.1959 36.9951 2.0903 1.0400 0.0000 -S core H core S core 84.3331 36.9951 2.0903 1.0400 0.0000 -Si core Si core Si core 69.3456 21.7361 1.4283 1.3241 -0.2101 -Si core H core Si core 75.6168 21.5317 1.0435 1.0400 2.5179 -Si core H core H core 78.3939 20.9772 0.8630 1.0400 2.8421 -Si core O core Si core 70.3016 15.4081 1.3267 1.0400 2.1459 -Si core H core O core 73.8232 16.6592 3.7425 1.0400 0.8613 -Si core O core O core 90.0344 7.7656 1.7264 1.0400 0.7689 -O core Si core Si core 22.1715 3.6615 0.3160 1.0400 4.1125 -O core H core Si core 83.7634 5.6693 2.7780 1.0400 1.6982 -O core O core Si core 73.4663 25.0761 0.9143 1.0400 2.2466 -H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 -H core Si core Si core 0.0000 31.5209 6.0000 1.0400 1.6371 -H core O core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -Si core N core Si core 64.4297 13.1239 1.1830 1.0400 2.1459 -Si core N core N core 78.4992 7.8594 2.3011 1.0400 0.7689 -Si core O core N core 77.4641 4.5724 1.0849 1.0400 0.7689 -N core Si core Si core 25.5269 3.0725 0.2486 1.0400 4.1125 -Si core H core N core 77.4079 16.0992 2.2665 1.0400 0.8613 -N core H core Si core 74.6462 4.7671 1.6524 1.0400 1.6982 -N core N core Si core 76.8202 12.7851 0.6196 1.0400 2.2466 -N core O core Si core 69.8728 32.7155 1.5875 1.0400 2.2466 -O core N core Si core 69.8728 27.1273 1.5875 1.0400 2.2466 -H core N core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -Ni core C core C core 80.1033 15.3951 0.9515 1.5881 1.0191 -C core C core Ni core 44.7480 6.2904 2.3104 1.1484 0.3241 -Cu core C core C core 78.3532 39.1762 2.5455 0.9983 0.8059 -C core C core Cu core 45.4463 15.9209 1.6664 1.0282 0.0217 -Co core C core C core 84.6882 18.1124 1.0794 1.8728 1.7791 -C core C core Co core 36.1871 8.8505 5.3270 1.7983 1.7712 -reaxff3_penalty kcal -C core C core C core 15.5317 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 0.0000 -C core O core O core -35.0000 -C core C core N core 0.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core O core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core C core 0.0000 -O core C core O core 0.0000 -O core C core N core 0.0000 -O core O core O core 0.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core N core 0.0000 -O core H core H core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core O core 0.0000 -H core C core N core 0.0000 -H core C core S core 0.0000 -H core O core O core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core O core 0.0000 -H core H core N core 0.0000 -C core C core S core 0.0000 -S core C core C core 0.0000 -C core H core S core 0.0000 -S core C core H core 0.0000 -S core C core S core 0.0000 -S core H core H core 0.0000 -S core H core S core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -Si core N core Si core 0.0000 -Si core N core N core 0.0000 -Si core O core N core 0.0000 -N core Si core Si core 0.0000 -Si core H core N core 0.0000 -N core H core Si core 0.0000 -N core N core Si core 0.0000 -N core O core Si core 0.0000 -O core N core Si core 0.0000 -H core N core Si core 0.0000 -Ni core C core C core 0.0000 -C core C core Ni core 0.0000 -Cu core C core C core 0.0000 -C core C core Cu core 0.0000 -Co core C core C core 0.0000 -C core C core Co core 0.0000 -reaxff3_conjugation kcal -O core O core O core -38.4200 21.2839 1.6052 2.8921 -N core O core O core -21.5494 21.2839 1.6052 2.8921 -N core O core N core -2.0087 21.2839 1.6052 2.8921 -C core C core S core 0.1463 21.2839 1.6052 2.8921 -S core C core C core 0.1463 21.2839 1.6052 2.8921 -S core C core S core 0.1463 21.2839 1.6052 2.8921 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.0347 0.0000 4.9076 4.2357 -H core O core N core 1.8736 -9.8407 4.9076 4.2357 -H core N core O core 1.6581 -8.6628 4.9076 4.2357 -H core N core N core 1.6765 -8.2582 4.9076 4.2357 -H core O core S core 2.6644 -3.9547 4.9076 4.2357 -H core N core S core 4.0476 -5.7038 4.9076 4.2357 -H core S core O core 2.1126 -4.5790 4.9076 4.2357 -H core S core N core 2.2066 -5.7038 4.9076 4.2357 -H core S core S core 1.9461 -4.0000 4.9076 4.2357 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core 0.0000 35.6556 0.2614 -6.3913 -1.7021 -C core C core C core H core 0.0000 61.9992 0.3134 -6.6967 -1.8570 -H core C core C core H core 0.0000 46.5929 0.3206 -5.5976 -1.0363 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core C core O core X core 1.2595 112.3590 0.6986 -4.0480 -1.2327 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 -1.2327 -X core O core O core X core 2.6089 -1.7346 -0.1083 -4.7170 -1.2327 -X core C core N core X core -2.7302 104.9719 0.3292 -4.6130 -1.2327 -X core H core N core X core 0.0000 0.1000 0.0200 -2.5415 -1.2327 -X core O core N core X core 0.4947 36.1724 0.1127 -5.7235 -1.2327 -X core N core N core X core -2.7105 91.7450 1.9165 -3.4903 -1.2327 -X core C core C core X core 0.0000 12.4562 0.0000 -3.6133 -1.2327 -N core C core N core N core -6.0000 48.9253 0.1230 -5.0000 -1.2327 -X core C core S core X core 3.3423 30.3435 0.0365 -2.7171 -1.2327 -X core S core S core X core -0.0555 -42.7738 0.1515 -2.2056 -1.2327 -X core H core S core X core 0.0000 0.0000 0.0000 0.0000 -1.2327 -H core Si core Si core H core 0.0000 0.0000 0.0640 -2.4426 0.0000 -H core Si core Si core Si core 0.0000 0.0000 0.1587 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 -X core N core Si core X core 0.0000 0.0000 0.0000 -2.4426 0.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_siohna.lib b/cmd_line/gulp/Libraries/reaxff_siohna.lib deleted file mode 100644 index 597c006990b..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_siohna.lib +++ /dev/null @@ -1,440 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold -# -# The tolerances below will give best reproduction of original ReaxFF code -# -#reaxFFtol 0.001 0.001 0.001 0.01 7.5 0.001 -# -# The tolerances below give slight deviations from the original code, but -# give a smoother energy surface -# -reaxFFtol 0.001 0.001 0.000001 0.01 7.5 0.000000001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3817 1.1341 1.2114 -H core 0.8930 -0.1000 -0.1000 -O core 1.2450 1.0548 0.9049 -N core 1.2333 1.1748 1.0433 -S core 1.9405 1.5479 1.4601 -Si core 2.0175 1.2962 -1.0000 -Na core 1.8000 -1.0000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -S core 2.0000 6.2998 6.0000 4.0000 -Si core 4.0000 4.0000 4.0000 4.0000 -Na core 1.0000 8.0000 1.0000 1.0000 -reaxff1_over -C core 34.9289 8.9539 13.5366 -2.8983 -H core 2.4197 3.0408 0.0003 -19.4571 -O core 0.7640 3.5027 0.0021 -3.5500 -N core 3.0696 2.1961 2.7683 -4.3875 -S core 23.2859 5.7487 12.7147 -11.0000 -Si core 23.9298 8.7895 0.8381 -4.7525 -Na core 1.0000 100.0000 0.0000 -2.5000 -reaxff1_under kcal -C core 34.9350 -H core 0.0000 -O core 37.5000 -N core 32.2482 -S core 52.9998 -Si core 21.7115 -Na core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 0.4056 -N core 1.0000 13.7673 -S core 2.0000 9.7177 -Si core 0.0000 0.0000 -Na core 0.0000 0.0000 -reaxff1_angle -C core 2.5000 2.9663 -H core 4.2733 2.8793 -O core 2.9000 2.9225 -N core 2.6192 2.8793 -S core 2.7466 2.8793 -Si core 2.1607 2.5791 -Na core 3.9900 2.5791 -reaxff1_morse kcal -C core 9.7559 0.1838 1.8903 2.1346 -H core 8.2230 0.0930 1.3550 33.2894 -O core 9.7300 0.1000 2.3890 13.8449 -N core 10.0667 0.1376 1.9324 7.8431 -S core 9.9575 0.2099 2.0677 4.9055 -Si core 12.3588 0.1835 2.0473 1.2523 -Na core 10.0000 0.1872 2.8270 2.5000 -# -# Element parameters -# -reaxff_chi -C core 5.9666 -H core 3.7248 -O core 8.5000 -N core 6.8418 -S core 6.5000 -Si core 4.6988 -Na core -0.9871 -reaxff_mu -C core 7.0000 -H core 9.6093 -O core 8.3122 -N core 6.3404 -S core 8.2545 -Si core 6.0000 -Na core 6.7728 -reaxff_gamma -C core 0.9000 -H core 0.8203 -O core 1.0898 -N core 0.8596 -S core 1.0336 -Si core 0.8925 -Na core 0.4000 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117 -O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 -C core N core -0.1000 5.0825 -0.3681 7.1611 -0.1428 27.0617 -O core N core -0.1193 6.8773 -0.3579 7.0004 -0.1639 35.0000 -N core N core -0.0861 5.4271 -0.1509 11.9186 -0.1034 12.4261 -C core S core -0.1029 5.6731 -0.2398 8.1175 -0.5211 18.9617 -H core S core -0.0290 7.0050 0.0000 0.0000 0.0000 6.0000 -O core S core -0.1100 7.1145 -0.4577 12.7569 -0.4038 49.5611 -N core S core -0.1805 5.6864 -0.3153 9.1227 -0.2034 40.3399 -S core S core -0.0950 6.4757 -0.2373 9.7875 -0.4781 17.8574 -C core Si core -0.1020 5.7156 -0.2378 10.1163 -0.5558 17.2117 -O core Si core -0.1277 7.5863 -0.5495 29.9954 -0.3000 36.0000 -N core Si core -0.1245 6.1856 -0.2614 9.4060 -0.3000 36.0000 -H core Na core -0.1053 8.2003 -0.3500 25.0000 -0.3000 36.0000 -O core Na core -0.0659 7.9140 -0.3500 25.0000 -0.3000 36.0000 -Si core Na core -0.2000 10.0000 -0.5000 20.0000 -0.5000 35.0000 -reaxff2_bo bo13 -C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1447 5.2450 -0.3113 7.0000 -0.1743 10.8209 -H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 -H core N core -0.0327 6.5754 0.0000 0.0000 0.0000 6.0000 -H core Si core -0.0731 7.4983 0.0000 0.0000 0.0000 6.0000 -Si core Si core -0.0681 8.6957 -0.8055 7.1248 -0.3000 16.0000 -reaxff2_bo -Na core Na core -0.0513 4.5180 -0.4000 12.0000 0.3000 25.0000 -reaxff2_bond kcal -C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590 -C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290 -H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500 -C core O core 158.6946 107.4583 23.3136 -0.4240 0.5322 -O core O core 142.2858 145.0000 50.8293 0.2506 0.3451 -C core N core 134.1215 140.2179 79.9745 0.0163 0.1387 -O core N core 130.8596 169.4551 40.0000 0.3837 1.0000 -N core N core 157.9384 82.5526 152.5336 0.4010 0.1578 -H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 -H core N core 231.8173 0.0000 0.0000 -0.3364 8.8910 -C core S core 128.9942 74.5848 55.2528 0.1035 0.2949 -H core S core 151.5159 0.0000 0.0000 -0.4721 9.4366 -O core S core 0.0000 0.0000 0.0000 0.5563 0.4259 -N core S core 0.0000 0.0000 0.0000 0.4438 0.3296 -S core S core 96.1871 93.7006 68.6860 0.0955 0.2723 -C core Si core 108.3910 95.0233 0.0000 0.1129 0.2424 -H core Si core 250.0000 0.0000 0.0000 -0.7128 18.5790 -O core Si core 272.8709 18.4462 0.0000 -0.6107 10.2334 -N core Si core 119.7136 41.2405 43.3991 -0.2060 0.8189 -Si core Si core 78.0276 54.0531 30.0000 0.5398 0.2865 -H core Na core 0.0000 0.0000 0.0000 -1.0000 10.1151 -O core Na core 45.8933 0.0000 0.0000 -0.1511 5.8448 -Si core Na core 0.1000 0.0000 0.0000 0.2500 0.5000 -Na core Na core 60.0000 0.0000 0.0000 -0.3458 2.4578 -reaxff2_over -C core C core 0.4147 -C core H core 0.7652 -H core H core 0.7300 -C core O core 1.0000 -O core O core 0.6051 -C core N core 0.2000 -O core N core 0.2000 -N core N core 0.5828 -H core O core 0.5626 -H core N core 0.4402 -C core S core 0.6000 -H core S core 0.6000 -O core S core 0.6000 -N core S core 0.6000 -S core S core 0.6000 -C core Si core 0.4568 -H core Si core 0.1186 -O core Si core 0.8270 -N core Si core 0.7957 -Si core Si core 0.0476 -H core Na core 0.7000 -O core Na core 0.3105 -Si core Na core 0.6000 -Na core Na core 0.2477 -reaxff2_morse kcal -C core H core 0.1239 9.8467 1.4004 1.1210 -1.0000 -1.0000 -H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 -H core N core 0.1059 9.7818 1.8290 0.9598 -1.0000 -1.0000 -C core O core 0.1156 9.8317 1.8520 1.2854 1.1352 1.0706 -C core N core 0.1447 9.7990 1.8766 1.3436 1.1885 1.1363 -O core N core 0.1048 10.1220 2.0003 1.3173 1.1096 1.0206 -C core Si core 0.0541 13.5179 2.0811 1.7778 1.5840 -1.0000 -H core Si core 0.1659 11.7054 1.4000 1.3437 -1.0000 -1.0000 -O core Si core 0.1330 10.8315 2.0545 1.7043 1.3773 -1.0000 -N core Si core 0.1297 10.9856 1.9384 1.6175 1.4045 -1.0000 -C core S core 0.1408 9.9393 1.8161 1.7986 1.3021 1.4031 -H core S core 0.0895 10.0104 1.6239 1.4640 -1.0000 -1.0000 -O core Na core 0.0825 11.3396 1.5904 1.5905 -1.0000 -1.0000 -Si core Na core 0.1757 13.7267 2.0409 -1.0000 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180 -C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665 -C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 49.6811 7.1713 4.3889 1.0463 0.7171 -C core O core O core 77.7473 40.1718 2.9802 2.2503 1.6170 -C core C core N core 66.1305 12.4661 7.0000 1.1880 3.0000 -C core O core N core 73.9544 12.4661 7.0000 1.1880 3.0000 -C core N core N core 64.1581 12.4661 7.0000 1.1880 3.0000 -C core H core O core 65.0000 13.8815 5.0583 1.4900 0.4985 -C core H core N core 74.2929 31.0883 2.6184 1.0500 0.0755 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core C core 73.5312 44.7275 0.7354 1.0684 3.0000 -O core C core O core 79.4761 36.3701 1.8943 3.0000 0.7351 -O core C core N core 82.4890 31.4554 0.9953 1.0783 1.6310 -O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 -O core O core N core 84.3637 31.4554 0.9953 1.0783 1.6310 -O core N core N core 89.7071 31.4554 0.9953 1.1519 1.6310 -O core C core H core 70.1880 20.9562 0.3864 1.6924 0.0050 -O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 -O core H core N core 75.6201 18.7919 0.9833 1.0500 0.1218 -O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 -N core C core C core 66.0330 22.0295 1.4442 1.0500 1.6777 -N core C core O core 103.3204 33.0381 0.5787 1.0500 1.6777 -N core C core N core 104.1335 8.6043 1.6495 1.0500 1.6777 -N core O core O core 74.1978 42.1786 1.7845 1.0500 1.6777 -N core O core N core 74.8600 43.7354 1.1572 1.0500 1.6777 -N core N core N core 75.0538 14.8267 5.2794 1.0500 1.6777 -N core C core H core 69.1106 25.5067 1.1003 1.0369 0.0222 -N core H core O core 81.3686 40.0712 2.2396 1.0369 0.0222 -N core H core N core 83.0104 43.4766 1.5328 1.0500 0.0222 -N core H core H core 70.8687 12.0168 5.0132 1.1243 0.0222 -H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 -H core C core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 -H core O core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core N core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core C core S core 74.9397 25.0560 1.8787 1.0400 0.0559 -S core C core C core 86.9521 36.9951 2.0903 1.0400 0.0559 -C core H core S core 74.9397 25.0560 1.8787 1.0400 0.0000 -S core C core H core 86.1791 36.9951 2.0903 1.0400 0.0000 -S core C core S core 85.3644 36.9951 2.0903 1.0400 0.0559 -S core H core H core 93.1959 36.9951 2.0903 1.0400 0.0000 -S core H core S core 84.3331 36.9951 2.0903 1.0400 0.0000 -Si core Si core Si core 71.0490 32.4076 1.2648 1.2899 0.0133 -Si core H core Si core 77.2616 5.0190 7.8944 1.0400 4.0000 -Si core H core H core 75.7983 14.4132 2.8640 1.0400 4.0000 -Si core O core Si core 99.8997 26.6610 2.1237 1.4341 0.0100 -Si core H core O core 73.6998 40.0000 1.8782 1.1290 4.0000 -Si core O core O core 98.2184 38.9429 0.7727 2.2641 1.1658 -O core Si core Si core 39.2858 1.3068 5.6478 3.0000 3.8972 -O core H core Si core 79.2126 4.8973 8.0000 2.1209 1.0859 -O core O core Si core 82.7397 32.1198 1.8862 1.5443 0.1058 -H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 -H core Si core Si core 0.0000 27.4206 6.0000 1.0400 1.6371 -H core O core Si core 0.0000 7.0550 3.9236 1.0400 1.6371 -H core H core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core C core Si core 72.5239 22.3583 2.0393 1.0400 1.0031 -Si core C core C core 69.1709 18.9268 2.1226 1.0400 1.0031 -C core Si core Si core 68.6453 18.7377 2.0496 1.0400 1.0031 -Si core C core Si core 68.9902 19.7021 2.0587 1.0400 1.0031 -C core H core Si core 72.6403 13.6964 2.4702 1.0400 1.0000 -Si core C core H core 71.8708 14.6864 2.4702 1.0400 1.0000 -Si core N core Si core 60.6199 17.7559 1.0576 1.0400 2.1459 -Si core N core N core 74.1294 20.6494 2.1244 1.0400 0.7689 -Si core O core N core 57.0650 9.4985 0.3423 1.0400 0.7689 -N core Si core Si core 24.1137 1.7457 0.2198 1.0400 4.1125 -Si core H core N core 68.7410 15.5851 1.8545 1.0400 0.8613 -N core H core Si core 80.9040 4.0560 1.2284 1.0400 1.6982 -N core N core Si core 60.0000 10.0000 0.7500 1.0400 1.0000 -N core O core Si core 69.8728 32.7155 1.5875 1.0400 2.2466 -O core N core Si core 69.8728 27.1273 1.5875 1.0400 2.2466 -H core N core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -O core C core Si core 85.8521 12.6881 1.0112 1.3220 1.0000 -Si core C core O core 71.7524 35.8987 1.5000 1.0487 1.0000 -C core O core Si core 70.0000 5.0250 1.0000 1.2500 1.0000 -H core C core Si core 0.0000 2.5000 1.0000 1.2500 1.0000 -reaxff3_penalty kcal -C core C core C core 6.2933 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 10.2661 -C core O core O core -46.1315 -C core C core N core 50.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core O core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core C core 0.0000 -O core C core O core 67.6777 -O core C core N core 0.0000 -O core O core O core 50.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core N core 0.0000 -O core H core H core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core O core 0.0000 -H core C core N core 0.0000 -H core C core S core 0.0000 -H core O core O core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core O core 0.0000 -H core H core N core 0.0000 -C core C core S core 0.0000 -S core C core C core 0.0000 -C core H core S core 0.0000 -S core C core H core 0.0000 -S core C core S core 0.0000 -S core H core H core 0.0000 -S core H core S core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -H core H core S core 0.0000 -C core C core Si core 0.0000 -Si core C core C core 0.0000 -C core Si core Si core 0.0000 -Si core C core Si core 0.0000 -C core H core Si core 0.0000 -Si core C core H core 0.0000 -Si core N core Si core 0.0000 -Si core N core N core 0.0000 -Si core O core N core 0.0000 -N core Si core Si core 0.0000 -Si core H core N core 0.0000 -N core H core Si core 0.0000 -N core N core Si core 0.0000 -N core O core Si core 0.0000 -O core N core Si core 0.0000 -H core N core Si core 0.0000 -O core C core Si core 0.0000 -Si core C core O core 0.0000 -C core O core Si core 0.0000 -H core C core Si core 0.0000 -reaxff3_conjugation kcal -C core O core O core -25.3063 26.5405 2.6962 2.1365 -N core O core O core -18.0069 26.5405 2.6962 2.1365 -N core O core N core -0.9193 26.5405 2.6962 2.1365 -C core C core S core 0.1463 26.5405 2.6962 2.1365 -S core C core C core 0.1463 26.5405 2.6962 2.1365 -S core C core S core 0.1463 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.1200 -3.5800 1.4500 19.5000 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 34.7453 0.0288 -6.3507 -1.6000 -C core C core C core H core -0.2500 29.2131 0.2945 -4.9581 -2.1802 -H core C core C core H core -0.2500 31.2081 0.4539 -4.8923 -2.2677 -C core C core C core O core -0.3495 22.2142 -0.2959 -2.5000 -1.9066 -H core C core C core O core 0.0646 24.3195 0.6259 -3.9603 -1.0000 -O core C core C core O core -0.5456 5.5756 0.8433 -5.1924 -1.0180 -C core C core O core C core 1.7555 27.9267 0.0072 -2.6533 -1.0000 -C core C core O core H core -1.4358 36.7830 -1.0000 -8.1821 -1.0000 -H core C core O core C core -1.3959 34.5053 0.7200 -2.5714 -2.1641 -H core C core O core H core -2.5000 70.0597 1.0000 -3.5539 -2.9929 -C core C core O core O core 0.6852 11.2819 -0.4784 -2.5000 -2.1085 -H core C core O core O core 0.1933 80.0000 1.0000 -4.0590 -3.0000 -O core C core O core C core -1.9889 76.4820 -0.1796 -3.8301 -3.0000 -O core C core O core H core 0.2160 72.7707 -0.7087 -4.2100 -3.0000 -O core C core O core O core -2.5000 71.0772 0.2542 -3.1631 -3.0000 -C core O core O core C core 2.5000 -0.6002 1.0000 -3.4297 -2.8858 -C core O core O core H core -2.5000 -3.3822 0.7004 -5.4467 -2.9586 -H core O core O core H core 2.5000 -4.0000 0.9000 -2.5000 -1.0000 -C core O core O core O core 1.2329 -4.0000 1.0000 -2.5000 -1.7479 -H core O core O core O core 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 -O core O core O core O core -2.5000 -4.0000 1.0000 -2.5000 -1.0000 -X core C core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core H core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core H core O core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core C core C core X core 0.0000 50.0000 0.3000 -4.0000 -2.0000 -X core O core O core X core 0.5511 25.4150 1.1330 -5.1903 -1.0000 -X core C core N core X core -2.4242 128.1636 0.3739 -6.6098 -2.0000 -X core H core N core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core O core N core X core 1.4816 55.6641 0.0004 -7.0465 -2.7203 -X core N core N core X core -0.3244 27.7086 0.0039 -2.8272 -2.0000 -N core C core N core N core -5.5181 8.9706 0.0004 -6.1782 -2.0000 -X core C core S core X core 3.3423 30.3435 0.0365 -2.7171 0.0000 -X core S core S core X core -0.0555 -42.7738 0.1515 -2.2056 0.0000 -X core H core S core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -H core Si core Si core H core 0.0000 0.0000 0.0640 -2.4426 0.0000 -H core Si core Si core Si core 0.0000 0.0000 0.1587 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 -X core N core Si core X core 0.0000 0.0000 0.0000 -2.4426 0.0000 -C core C core O core O core -2.0000 73.0530 1.5000 -9.0000 -2.0000 -C core O core O core C core 0.0002 80.0000 -1.5000 -2.5000 -2.0000 -O core C core O core O core -1.8835 20.0000 1.5000 -9.0000 -2.0000 diff --git a/cmd_line/gulp/Libraries/reaxff_zno.lib b/cmd_line/gulp/Libraries/reaxff_zno.lib deleted file mode 100644 index 0e7de9ff5c9..00000000000 --- a/cmd_line/gulp/Libraries/reaxff_zno.lib +++ /dev/null @@ -1,638 +0,0 @@ -# -# ReaxFF force field -# -# Original paper: -# -# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III, -# J. Phys. Chem. A, 105, 9396-9409 (2001) -# -# The ZnO parameters in this file are from: -# -# D. Raymand, A.C.T. van Duin, M. Baudin, K. Hermannsson, -# Surf. Sci., 602, 1020-1031 (2008) -# -# NB: There are some differences to values in tables, but this file -# was generated directly from the ffield. Important change is -# that the sign of p_bo1 changed to negative for Zn-Zn -# -# Cutoffs for VDW & Coulomb terms -# -reaxFFvdwcutoff 10.0000 -reaxFFqcutoff 10.0000 -# -# Bond order threshold - check anglemin as this is cutof2 given in control file -# -reaxFFtol 0.0010000000 0.001 -# -# Species independent parameters -# -reaxff0_bond 50.000000 9.546900 -reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600 -reaxff0_valence 33.866700 1.851200 1.056300 2.038400 -reaxff0_penalty 6.929000 0.398900 3.995400 -reaxff0_torsion 5.779600 10.000000 1.948700 2.164500 -reaxff0_vdw 1.559100 -reaxff0_lonepair 6.089100 -# -# Species parameters -# -reaxff1_radii -C core 1.3825 1.1359 1.2104 -H core 0.8930 -0.1000 -0.1000 -O core 1.2450 1.0548 0.9049 -N core 1.2333 1.1748 1.0433 -S core 1.9405 1.5479 1.4601 -Si core 2.0276 1.5758 -1.0000 -Pt core 1.9907 -1.0000 -1.0000 -Zr core 2.1000 -1.0000 -1.0000 -Ni core 1.8503 -1.0000 -1.0000 -Au core 1.8503 -1.0000 -1.0000 -V core 2.2657 0.1000 -1.0000 -Bi core 2.1949 0.0535 -1.0000 -Ti core 2.1764 0.1000 -1.0000 -Zn core 1.8862 -1.6836 -1.2000 -Cu core 1.9202 0.1000 -1.0000 -reaxff1_valence -C core 4.0000 4.0000 4.0000 4.0000 -H core 1.0000 1.0000 1.0000 1.0000 -O core 2.0000 4.0000 6.0000 4.0000 -N core 3.0000 4.0000 5.0000 4.0000 -S core 2.0000 6.2998 6.0000 4.0000 -Si core 4.0000 6.2998 4.0000 4.0000 -Pt core 3.0000 6.2998 3.0000 3.0000 -Zr core 4.0000 6.2998 4.0000 4.0000 -Ni core 2.0000 6.2998 2.0000 2.0000 -Au core 1.0000 6.2998 1.0000 1.0000 -V core 3.0000 3.0000 5.0000 3.0000 -Bi core 3.0000 6.0000 5.0000 3.0000 -Ti core 4.0000 6.2998 4.0000 4.0000 -Zn core 2.0000 6.2998 2.0000 2.0000 -Cu core 2.0000 4.0000 1.0000 1.0000 -reaxff1_over -C core 34.7289 8.6991 13.3894 -2.8983 -H core 2.4197 3.0408 0.0003 -19.4571 -O core 0.7640 3.5027 0.0021 -3.5500 -N core 3.0696 2.1961 2.7683 -4.3875 -S core 23.2859 5.7487 12.7147 -11.0000 -Si core 8.5961 6.4918 0.2368 -3.8112 -Pt core 5.2294 6.2293 0.1542 -6.7740 -Zr core 5.2294 6.2293 0.1542 -3.2224 -Ni core 5.2294 6.2293 0.1542 -3.2224 -Au core 5.2294 6.2293 0.1542 -3.2224 -V core 6.5795 23.1946 0.0000 -3.5389 -Bi core 0.9856 3.8978 0.0314 -2.5000 -Ti core 2.3801 24.7417 0.0064 -2.5000 -Zn core 10.1260 5.3430 0.7590 -3.0614 -Cu core 0.4988 34.9555 0.0000 -5.1872 -reaxff1_under kcal -C core 33.2433 -H core 0.0000 -O core 37.5000 -N core 32.2482 -S core 52.9998 -Si core 11.8211 -Pt core 0.0000 -Zr core 0.0000 -Ni core 0.0000 -Au core 0.0000 -V core 0.0000 -Bi core 0.0000 -Ti core -5.0000 -Zn core 0.0078 -Cu core 0.0000 -reaxff1_lonepair kcal -C core 0.0000 0.0000 -H core 0.0000 0.0000 -O core 2.0000 0.4056 -N core 1.0000 13.7673 -S core 2.0000 9.7177 -Si core 0.0000 0.0000 -Pt core 0.0000 0.0000 -Zr core 0.0000 0.0000 -Ni core 0.0000 0.0000 -Au core 0.0000 0.0000 -V core 1.0000 0.0000 -Bi core 1.0000 0.5785 -Ti core 0.0000 0.0000 -Zn core 0.0000 0.0000 -Cu core -0.5000 0.0000 -reaxff1_angle -C core 2.5000 2.9663 -H core 4.2733 2.8793 -O core 2.9000 2.9225 -N core 2.6192 2.8793 -S core 2.7466 2.8793 -Si core 3.1873 2.5791 -Pt core 2.9867 2.5791 -Zr core 2.9867 2.5791 -Ni core 2.9867 2.5791 -Au core 2.9867 2.5791 -V core 1.5012 3.6411 -Bi core 5.0597 2.5791 -Ti core 4.0000 2.2632 -Zn core 2.1158 2.5791 -Cu core 3.1491 2.5791 -reaxff1_morse kcal -C core 9.7602 0.1853 1.9133 2.1346 -H core 8.2230 0.0930 1.3550 33.2894 -O core 9.7300 0.1000 2.3890 13.8449 -N core 10.0667 0.1376 1.9324 7.8431 -S core 9.9575 0.2099 2.0677 4.9055 -Si core 11.9413 0.1322 2.2042 2.0618 -Pt core 12.8669 0.2452 1.9980 3.2118 -Zr core 12.8545 0.2542 2.1970 3.5938 -Ni core 12.1238 0.1582 1.9219 4.0351 -Au core 12.1238 0.1582 1.9219 4.0351 -V core 12.3879 0.3005 1.7992 5.2243 -Bi core 12.9571 0.1607 2.4429 35.5167 -Ti core 12.8866 0.1319 2.1369 5.1705 -Zn core 11.5134 0.2998 1.9200 18.3776 -Cu core 10.9889 0.2826 1.9221 100.0000 -# -# Element parameters -# -reaxff_chi -C core 5.8678 -H core 3.7248 -O core 8.5000 -N core 6.8418 -S core 6.5000 -Si core 1.8038 -Pt core 1.8038 -Zr core 1.8038 -Ni core 1.8038 -Au core 1.8038 -V core -0.3628 -Bi core -0.1926 -Ti core -0.0265 -Zn core 2.0219 -Cu core 2.7875 -reaxff_mu -C core 7.0000 -H core 9.6093 -O core 8.3122 -N core 6.3404 -S core 8.2545 -Si core 7.3852 -Pt core 7.3852 -Zr core 7.3852 -Ni core 7.3852 -Au core 7.3852 -V core 6.6023 -Bi core 6.4153 -Ti core 5.5218 -Zn core 5.7915 -Cu core 6.0000 -reaxff_gamma -C core 0.9000 -H core 0.8203 -O core 1.0898 -N core 0.8596 -S core 1.0336 -Si core 0.8218 -Pt core 0.8218 -Zr core 0.8218 -Ni core 0.8218 -Au core 0.8218 -V core 0.6743 -Bi core 0.4960 -Ti core 0.4317 -Zn core 0.4828 -Cu core 1.0000 -# -# Bond parameters -# -reaxff2_bo over bo13 -C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117 -O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503 -C core N core -0.1000 5.0825 -0.3681 7.1611 -0.1428 27.0617 -O core N core -0.1193 6.8773 -0.3579 7.0004 -0.1639 35.0000 -N core N core -0.0861 5.4271 -0.1509 11.9186 -0.1034 12.4261 -C core S core -0.1029 5.6731 -0.2398 8.1175 -0.5211 18.9617 -H core S core -0.0290 7.0050 0.0000 0.0000 0.0000 6.0000 -O core S core -0.1100 7.1145 -0.4577 12.7569 -0.4038 49.5611 -N core S core -0.1805 5.6864 -0.3153 9.1227 -0.2034 40.3399 -S core S core -0.0950 6.4757 -0.2373 9.7875 -0.4781 17.8574 -O core Si core -0.5004 4.2605 -0.3658 4.2151 -0.3000 36.0000 -N core Si core -0.5241 4.4529 -0.3887 4.4334 -0.3000 36.0000 -O core V core -0.1761 4.6698 -0.3402 16.0000 -0.3000 36.0000 -H core V core -0.2578 6.5219 -0.2500 20.0000 -0.3000 36.0000 -C core V core -0.2578 6.5219 -0.2500 20.0000 -0.3000 36.0000 -O core Bi core -0.2379 8.0000 -0.3800 16.0000 -0.3000 36.0000 -H core Bi core -0.1911 4.0000 -0.2062 8.6647 -0.3000 36.0000 -C core Bi core -0.1613 4.3849 -0.1209 12.3682 -0.3000 36.0000 -O core Ti core -0.1809 5.5941 -0.2449 17.4702 -0.3000 36.0000 -C core Ti core -0.2578 6.5219 -0.2500 20.0000 -0.3000 36.0000 -H core Ti core -0.2578 6.5219 -0.2500 20.0000 -0.3000 36.0000 -reaxff2_bo bo13 -C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000 -H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000 -C core O core -0.1447 5.2450 -0.3113 7.0000 -0.1743 10.8209 -H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000 -H core N core -0.0327 6.5754 0.0000 0.0000 0.0000 6.0000 -Si core Si core -0.0675 8.2993 -0.1994 8.1117 -0.3000 16.0000 -H core Si core -0.0377 6.4281 0.0000 0.0000 0.0000 6.0000 -H core Zn core -0.2000 8.0000 -0.5000 30.0000 -0.5000 50.0000 -C core Cu core -0.1000 9.0000 -0.2000 20.0000 -0.1418 13.1260 -H core Cu core -0.1000 9.0000 -0.2000 20.0000 -0.1418 13.1260 -O core Cu core -0.0742 9.3638 -0.2500 12.0000 -0.3000 36.0000 -reaxff2_bo -Pt core Pt core -0.1014 5.7631 -0.2000 15.0000 -0.2000 16.0000 -Zr core Zr core -0.1001 5.5699 -0.2000 15.0000 -0.2000 16.0000 -Ni core Ni core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -Au core Au core -0.1015 5.7850 -0.2000 15.0000 -0.2000 16.0000 -V core V core -0.0717 7.9108 -0.3000 16.0000 -0.3000 16.0000 -Bi core Bi core -0.0856 5.2857 -0.2000 15.0000 -0.2000 16.0000 -Ti core Ti core -0.1211 5.6452 -0.2000 15.0000 -0.2000 16.0000 -O core Zn core -0.4787 4.6717 -0.5000 25.0000 -0.5000 35.0000 -Zn core Zn core -0.0814 6.0333 -0.2000 15.0000 -0.2000 16.0000 -Zn core Cu core -0.1449 5.4326 -0.2000 15.0000 -0.2000 16.0000 -Cu core Cu core -0.1319 5.9254 -0.2000 15.0000 -0.2000 16.0000 -reaxff2_bond kcal -C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590 -C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290 -H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500 -C core O core 158.6946 107.4583 23.3136 -0.4240 0.5322 -O core O core 142.2858 145.0000 50.8293 0.2506 0.3451 -C core N core 134.1215 140.2179 79.9745 0.0163 0.1387 -O core N core 130.8596 169.4551 40.0000 0.3837 1.0000 -N core N core 157.9384 82.5526 152.5336 0.4010 0.1578 -H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150 -H core N core 231.8173 0.0000 0.0000 -0.3364 8.8910 -C core S core 128.9942 74.5848 55.2528 0.1035 0.2949 -H core S core 151.5159 0.0000 0.0000 -0.4721 9.4366 -O core S core 0.0000 0.0000 0.0000 0.5563 0.4259 -N core S core 0.0000 0.0000 0.0000 0.4438 0.3296 -S core S core 96.1871 93.7006 68.6860 0.0955 0.2723 -Si core Si core 109.1904 70.8314 30.0000 0.2765 0.2804 -H core Si core 137.1002 0.0000 0.0000 -0.1902 17.7186 -O core Si core 191.1743 52.0733 43.3991 -0.2584 1.0248 -N core Si core 185.4488 39.2832 43.3991 -0.1922 0.8538 -Pt core Pt core 90.1462 0.0000 0.0000 0.0004 1.0000 -Zr core Zr core 85.2900 0.0000 0.0000 0.0004 1.0000 -Ni core Ni core 73.6182 0.0000 0.0000 0.0004 1.0000 -Au core Au core 73.6182 0.0000 0.0000 0.0004 1.0000 -V core V core 36.2751 0.0000 0.0000 0.8059 0.3414 -O core V core 106.8008 67.5543 0.0000 0.0323 0.2670 -H core V core 0.0000 0.0000 0.0000 -0.2872 1.7973 -C core V core 0.0000 0.0000 0.0000 -0.2872 1.7973 -Bi core Bi core 66.0677 0.0000 0.0000 -0.9557 0.5847 -O core Bi core 152.2407 57.6204 0.0000 -0.8033 1.8097 -H core Bi core 95.9209 0.0000 0.0000 -0.0153 1.0000 -C core Bi core 78.9091 40.6322 0.0000 0.0040 0.0904 -Ti core Ti core 71.8046 10.0000 0.0000 -0.8553 0.3911 -O core Ti core 141.4800 20.1639 0.0000 -0.7897 0.2129 -C core Ti core 0.0000 0.0000 0.0000 -0.2872 1.7973 -H core Ti core 0.0000 0.0000 0.0000 -0.2872 1.7973 -H core Zn core 0.0000 0.0000 0.0000 0.0000 0.5000 -O core Zn core 159.9755 0.0000 0.0000 -0.4548 1.3099 -Zn core Zn core 38.4643 0.0000 0.0000 -0.6944 0.5059 -C core Cu core 0.0000 0.0000 0.0000 0.2000 0.5000 -H core Cu core 0.0000 0.0000 0.0000 0.2000 0.5000 -O core Cu core 81.4346 0.0000 0.0000 -0.1594 0.2904 -Zn core Cu core 63.8792 0.0000 0.0000 -0.1622 0.6833 -Cu core Cu core 73.6263 0.0000 0.0000 0.0209 0.4703 -reaxff2_over -C core C core 0.4147 -C core H core 0.7652 -H core H core 0.7300 -C core O core 1.0000 -O core O core 0.6051 -C core N core 0.2000 -O core N core 0.2000 -N core N core 0.5828 -H core O core 0.5626 -H core N core 0.4402 -C core S core 0.6000 -H core S core 0.6000 -O core S core 0.6000 -N core S core 0.6000 -S core S core 0.6000 -Si core Si core 0.1583 -H core Si core 0.4256 -O core Si core 0.8764 -N core Si core 0.8217 -Pt core Pt core 0.3484 -Zr core Zr core 0.5438 -Ni core Ni core 0.3418 -Au core Au core 0.3418 -V core V core 0.1826 -O core V core 0.1000 -H core V core 0.0082 -C core V core 0.0082 -Bi core Bi core 0.2865 -O core Bi core 0.0498 -H core Bi core 0.0100 -C core Bi core 0.0384 -Ti core Ti core 0.2896 -O core Ti core 0.1900 -C core Ti core 0.0082 -H core Ti core 0.0082 -H core Zn core 0.5000 -O core Zn core 0.0375 -Zn core Zn core 0.2129 -C core Cu core 0.5000 -H core Cu core 0.5000 -O core Cu core 0.0025 -Zn core Cu core 0.2569 -Cu core Cu core 0.3414 -reaxff2_morse kcal -C core H core 0.1219 9.8442 1.4000 1.1203 -1.0000 -1.0000 -H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000 -H core N core 0.1059 9.7818 1.8290 0.9598 -1.0000 -1.0000 -C core O core 0.1131 9.8442 1.8523 1.2775 1.1342 1.0621 -C core N core 0.1447 9.7990 1.8766 1.3436 1.1885 1.1363 -O core N core 0.1048 10.1220 2.0003 1.3173 1.1096 1.0206 -H core Si core 0.0470 11.6877 1.6738 1.1931 -1.0000 -1.0000 -O core Si core 0.1263 10.6833 1.8163 1.6266 1.2052 -1.0000 -C core V core 0.1995 13.0000 2.2133 0.0102 1.4868 -1.0000 -H core V core 0.1319 12.5457 1.5855 0.0099 1.5065 -1.0000 -O core V core 0.0813 10.8791 1.8649 1.6498 1.6445 -1.0000 -C core Bi core 0.4235 11.3664 1.7716 1.8000 1.7212 -1.0000 -H core Bi core 0.0754 12.4204 1.6033 1.6896 -1.5000 -1.0000 -O core Bi core 0.1648 11.2425 2.1260 2.0692 1.6939 -1.0000 -H core Ti core 0.1463 10.5000 2.0000 1.0000 -1.0000 -1.0000 -O core Ti core 0.1202 11.0408 1.8000 1.7065 1.5488 -1.0000 -C core Ti core 0.3000 11.1307 1.6692 0.0100 -1.0000 -1.0000 -O core Zn core 0.2744 9.7703 2.1414 1.9804 -1.0000 -1.0000 -H core Zn core 0.0987 12.0654 1.8227 0.1000 -1.0000 -1.0000 -C core Cu core 0.0500 12.3500 1.7500 0.1000 -1.0000 -1.0000 -H core Cu core 0.0300 12.5000 1.5200 0.1000 -1.0000 -1.0000 -O core Cu core 0.0348 12.3562 1.7637 1.7228 -1.0000 -1.0000 -Zn core Cu core 0.1830 11.7967 1.9599 1.8431 -1.0000 -1.0000 -# -# Angle parameters -# -reaxff3_angle kcal -C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180 -C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665 -C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050 -H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000 -H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000 -C core C core O core 49.6811 7.1713 4.3889 1.0463 0.7171 -C core O core O core 77.7473 40.1718 2.9802 2.2503 1.6170 -C core C core N core 66.1305 12.4661 7.0000 1.1880 3.0000 -C core O core N core 73.9544 12.4661 7.0000 1.1880 3.0000 -C core N core N core 64.1581 12.4661 7.0000 1.1880 3.0000 -C core H core O core 65.0000 13.8815 5.0583 1.4900 0.4985 -C core H core N core 74.2929 31.0883 2.6184 1.0500 0.0755 -H core C core N core 0.0000 0.0019 6.3000 1.0400 0.0000 -O core C core C core 73.5312 44.7275 0.7354 1.0684 3.0000 -O core C core O core 79.4761 36.3701 1.8943 3.0000 0.7351 -O core C core N core 82.4890 31.4554 0.9953 1.0783 1.6310 -O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310 -O core O core N core 84.3637 31.4554 0.9953 1.0783 1.6310 -O core N core N core 89.7071 31.4554 0.9953 1.1519 1.6310 -O core C core H core 70.1880 20.9562 0.3864 1.6924 0.0050 -O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000 -O core H core N core 75.6201 18.7919 0.9833 1.0500 0.1218 -O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635 -N core C core C core 66.0330 22.0295 1.4442 1.0500 1.6777 -N core C core O core 103.3204 33.0381 0.5787 1.0500 1.6777 -N core C core N core 104.1335 8.6043 1.6495 1.0500 1.6777 -N core O core O core 74.1978 42.1786 1.7845 1.0500 1.6777 -N core O core N core 74.8600 43.7354 1.1572 1.0500 1.6777 -N core N core N core 75.0538 14.8267 5.2794 1.0500 1.6777 -N core C core H core 69.1106 25.5067 1.1003 1.0369 0.0222 -N core H core O core 81.3686 40.0712 2.2396 1.0369 0.0222 -N core H core N core 83.0104 43.4766 1.5328 1.0500 0.0222 -N core H core H core 70.8687 12.0168 5.0132 1.1243 0.0222 -H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000 -H core C core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core C core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000 -H core O core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core N core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000 -H core H core N core 0.0000 0.0019 6.0000 1.0400 0.0000 -C core C core S core 74.9397 25.0560 1.8787 1.0400 0.0559 -S core C core C core 86.9521 36.9951 2.0903 1.0400 0.0559 -C core H core S core 74.9397 25.0560 1.8787 1.0400 0.0000 -S core C core H core 86.1791 36.9951 2.0903 1.0400 0.0000 -S core C core S core 85.3644 36.9951 2.0903 1.0400 0.0559 -S core H core H core 93.1959 36.9951 2.0903 1.0400 0.0000 -S core H core S core 84.3331 36.9951 2.0903 1.0400 0.0000 -Si core Si core Si core 69.3456 21.7361 1.4283 1.3241 -0.2101 -Si core H core Si core 75.6168 21.5317 1.0435 1.0400 2.5179 -Si core H core H core 78.3939 20.9772 0.8630 1.0400 2.8421 -Si core O core Si core 70.3016 15.4081 1.3267 1.0400 2.1459 -Si core H core O core 73.8232 16.6592 3.7425 1.0400 0.8613 -Si core O core O core 90.0344 7.7656 1.7264 1.0400 0.7689 -O core Si core Si core 22.1715 3.6615 0.3160 1.0400 4.1125 -O core H core Si core 83.7634 5.6693 2.7780 1.0400 1.6982 -O core O core Si core 73.4663 25.0761 0.9143 1.0400 2.2466 -H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371 -H core Si core Si core 0.0000 31.5209 6.0000 1.0400 1.6371 -H core O core Si core 0.0000 31.0427 4.5625 1.0400 1.6371 -H core H core S core 0.0000 0.0019 6.0000 1.0400 0.0000 -V core O core O core 62.4906 31.5023 1.3328 1.0794 2.8731 -O core V core V core 31.0790 19.3435 0.4919 3.0000 2.9625 -O core O core V core 100.0000 14.7642 7.0000 1.1599 1.0585 -O core C core V core 100.0000 24.2569 0.9352 3.0000 3.0000 -O core H core V core 100.0000 7.1401 1.0361 5.0000 3.0000 -Bi core O core Bi core 23.8296 8.9089 7.0000 2.8891 1.0000 -Bi core O core O core 87.0764 19.4489 2.5080 3.0000 2.6056 -O core Bi core Bi core 72.7369 13.7522 5.0243 1.5506 2.9700 -O core O core Bi core 68.8771 10.5000 2.5500 1.5892 2.5729 -O core H core Bi core 99.5836 5.4142 2.2105 1.1000 1.0513 -O core C core Bi core 90.0000 12.1772 2.2055 2.6056 1.9064 -C core C core Bi core 71.1708 32.6379 0.4516 1.1000 2.1609 -Bi core C core O core 90.0000 45.0000 0.9335 1.4846 0.2140 -Bi core C core C core 87.6204 45.0000 1.2740 1.1000 1.1519 -C core O core Bi core 54.7020 3.2967 7.0000 2.4032 2.0408 -Bi core H core O core 90.0000 28.2099 1.8036 1.2304 1.5461 -Bi core H core H core 90.0000 36.3001 0.6409 1.7755 3.0000 -Bi core C core H core 89.5835 45.0000 0.8465 2.2282 1.2118 -C core H core Bi core 68.7714 22.9669 0.4631 1.4680 2.4269 -H core H core Bi core 0.0000 30.2898 3.9181 1.3121 0.9914 -H core O core Bi core 0.0000 1.0000 4.1706 1.1000 1.0100 -H core C core Bi core 0.0000 1.0000 3.9722 1.2984 1.0075 -Ti core O core O core 89.3959 27.0027 1.3710 1.1000 0.0500 -O core Ti core Ti core 99.2712 12.3711 5.0000 1.9797 2.0000 -O core O core Ti core 30.5424 40.0000 3.4318 1.1000 1.9988 -Ti core O core Ti core 50.4834 12.8446 2.0766 2.6031 0.9180 -O core H core Ti core 100.0000 6.0015 0.7136 1.2580 2.0000 -O core C core Ti core 75.6931 9.9531 1.2607 1.3536 0.3643 -O core H core Zn core 77.5446 9.9016 2.3157 2.3770 0.4543 -Zn core O core O core 10.8790 38.9915 0.7072 2.6162 2.0000 -O core Zn core Zn core 37.5284 32.3525 0.2657 1.1000 0.4403 -Zn core O core Zn core 16.9624 30.3241 0.2697 3.0708 2.0000 -O core O core Zn core 60.0000 20.0000 0.5000 2.0000 1.0000 -Cu core O core O core 96.2265 4.5610 12.0000 1.5204 0.3211 -Cu core O core O core 0.0000 9.1552 7.9919 1.5386 0.1660 -O core Cu core Cu core 100.0000 10.1065 6.0000 3.6601 1.0000 -O core H core Cu core 55.0417 3.5032 3.9979 1.0400 1.5171 -O core O core Cu core 70.0000 30.0000 2.0000 1.2500 1.0000 -O core C core Cu core 55.0000 15.0000 1.0000 1.5000 1.0000 -Cu core O core Cu core 66.7783 14.3146 0.7911 1.2333 1.0000 -Zn core O core Cu core 66.7783 14.3146 0.7911 1.2333 1.0000 -Cu core O core Zn core 66.7783 14.3146 0.7911 1.2333 1.0000 -O core Zn core Cu core 25.4164 31.9879 0.2637 1.1124 0.3755 -reaxff3_penalty kcal -C core C core C core 6.2933 -C core C core H core 0.0000 -C core H core H core 0.0000 -H core C core H core 0.0000 -H core C core C core 0.0000 -H core H core H core 0.0000 -C core C core O core 10.2661 -C core O core O core -46.1315 -C core C core N core 50.0000 -C core O core N core 0.0000 -C core N core N core 0.0000 -C core H core O core 0.0000 -C core H core N core 0.0000 -H core C core N core 0.0000 -O core C core C core 0.0000 -O core C core O core 67.6777 -O core C core N core 0.0000 -O core O core O core 50.0000 -O core O core N core 0.0000 -O core N core N core 0.0000 -O core C core H core 0.0000 -O core H core O core 0.0000 -O core H core N core 0.0000 -O core H core H core 0.0000 -N core C core C core 0.0000 -N core C core O core 0.0000 -N core C core N core 0.0000 -N core O core O core 0.0000 -N core O core N core 0.0000 -N core N core N core 0.0000 -N core C core H core 0.0000 -N core H core O core 0.0000 -N core H core N core 0.0000 -N core H core H core 0.0000 -H core C core O core 0.0000 -H core C core N core 0.0000 -H core C core S core 0.0000 -H core O core O core 0.0000 -H core O core N core 0.0000 -H core N core N core 0.0000 -H core H core O core 0.0000 -H core H core N core 0.0000 -C core C core S core 0.0000 -S core C core C core 0.0000 -C core H core S core 0.0000 -S core C core H core 0.0000 -S core C core S core 0.0000 -S core H core H core 0.0000 -S core H core S core 0.0000 -Si core Si core Si core 0.0000 -Si core H core Si core 0.0000 -Si core H core H core 0.0000 -Si core O core Si core 0.0000 -Si core H core O core 0.0000 -Si core O core O core 0.0000 -O core Si core Si core 0.0000 -O core H core Si core 0.0000 -O core O core Si core 0.0000 -H core H core Si core 0.0000 -H core Si core Si core 0.0000 -H core O core Si core 0.0000 -H core H core S core 0.0000 -V core O core O core 0.0000 -O core V core V core 0.0000 -O core O core V core 0.0000 -O core C core V core 0.0000 -O core H core V core 0.0000 -Bi core O core Bi core 0.0000 -Bi core O core O core 0.0000 -O core Bi core Bi core 0.0000 -O core O core Bi core 0.0000 -O core H core Bi core 0.0000 -O core C core Bi core 0.0000 -C core C core Bi core 0.0000 -Bi core C core O core 0.0000 -Bi core C core C core 0.0000 -C core O core Bi core 0.0000 -Bi core H core O core 0.0000 -Bi core H core H core 0.0000 -Bi core C core H core 0.0000 -C core H core Bi core 0.0000 -H core H core Bi core 0.0000 -H core O core Bi core 0.0000 -H core C core Bi core 0.0000 -Ti core O core O core 0.0000 -O core Ti core Ti core 0.0000 -O core O core Ti core 0.0000 -Ti core O core Ti core 0.0000 -O core H core Ti core 0.0000 -O core C core Ti core 0.0000 -O core H core Zn core 0.0000 -Zn core O core O core 0.0000 -O core Zn core Zn core 0.0000 -Zn core O core Zn core 0.0000 -O core O core Zn core 0.0000 -Cu core O core O core 0.0000 -Cu core O core O core 0.0000 -O core Cu core Cu core 0.0000 -O core H core Cu core 0.0000 -O core O core Cu core 0.0000 -O core C core Cu core 0.0000 -Cu core O core Cu core 0.0000 -Zn core O core Cu core 0.0000 -Cu core O core Zn core 0.0000 -O core Zn core Cu core 0.0000 -reaxff3_conjugation kcal -C core O core O core -25.3063 26.5405 2.6962 2.1365 -N core O core O core -18.0069 26.5405 2.6962 2.1365 -N core O core N core -0.9193 26.5405 2.6962 2.1365 -C core C core S core 0.1463 26.5405 2.6962 2.1365 -S core C core C core 0.1463 26.5405 2.6962 2.1365 -S core C core S core 0.1463 26.5405 2.6962 2.1365 -# -# Hydrogen bond parameters -# -reaxff3_hbond kcal -H core O core O core 2.1200 -3.5800 1.4500 19.5000 -H core O core N core 2.0000 -6.0000 1.7976 3.0000 -H core N core O core 1.2000 -2.0000 1.7976 3.0000 -H core N core N core 1.2979 -6.0000 1.7976 3.0000 -H core O core S core 1.5000 -2.0000 1.7976 3.0000 -H core N core S core 1.5000 -2.0000 1.7976 3.0000 -H core S core O core 1.5000 -2.0000 1.7976 3.0000 -H core S core N core 1.5000 -2.0000 1.7976 3.0000 -H core S core S core 1.5000 -2.0000 1.7976 3.0000 -# -# Torsion parameters -# -reaxff4_torsion kcal -C core C core C core C core -0.2500 11.5822 0.1879 -4.7057 -2.2047 -C core C core C core H core -0.2500 31.2596 0.1709 -4.6391 -1.9002 -H core C core C core H core -0.1770 30.0252 0.4340 -5.0019 -2.0697 -C core C core C core O core -0.7098 22.2951 0.0060 -2.5000 -2.1688 -H core C core C core O core -0.3568 22.6472 0.6045 -4.0088 -1.0000 -O core C core C core O core -0.0528 6.8150 0.7498 -5.0913 -1.0000 -C core C core O core C core 2.0007 25.5641 -0.0608 -2.6456 -1.1766 -C core C core O core H core -1.1953 42.1545 -1.0000 -8.0821 -1.0000 -H core C core O core C core -0.9284 34.3952 0.7285 -2.5440 -2.4641 -H core C core O core H core -2.5000 79.6980 1.0000 -3.5697 -2.7501 -C core C core O core O core -0.0179 5.0603 -0.1894 -2.5000 -2.0399 -H core C core O core O core -0.5583 80.0000 1.0000 -4.4000 -3.0000 -O core C core O core C core -2.5000 76.0427 -0.0141 -3.7586 -2.9000 -O core C core O core H core 0.0345 78.9586 -0.6810 -4.1777 -3.0000 -O core C core O core O core -2.5000 66.3525 0.3986 -3.0293 -3.0000 -C core O core O core C core 2.5000 -0.5332 1.0000 -3.5096 -2.9000 -C core O core O core H core -2.5000 3.3219 0.7180 -5.2021 -2.9330 -H core O core O core H core 2.2500 -6.2288 1.0000 -2.6189 -1.0000 -C core O core O core O core 0.0531 -17.3983 1.0000 -2.5000 -2.1584 -H core O core O core O core 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 -O core O core O core O core -2.5000 -25.0000 1.0000 -2.5000 -1.0000 -X core C core N core X core -2.4242 128.1636 0.3739 -6.6098 -2.0000 -X core H core N core X core 0.0000 0.1000 0.0200 -2.5415 0.0000 -X core O core N core X core 1.4816 55.6641 0.0004 -7.0465 -2.7831 -X core N core N core X core -0.3244 27.7086 0.0039 -2.8272 -2.0000 -N core C core N core N core -5.5181 8.9706 0.0004 -6.1782 -2.0000 -X core C core S core X core 3.3423 30.3435 0.0365 -2.7171 0.0000 -X core S core S core X core -0.0555 -42.7738 0.1515 -2.2056 0.0000 -X core H core S core X core 0.0000 0.0000 0.0000 0.0000 0.0000 -X core Si core Si core X core 0.0000 0.0000 0.1200 -2.4426 0.0000 -X core H core Si core X core 0.0000 0.0000 0.1200 -2.4847 0.0000 -X core O core Si core X core 0.0000 0.0000 0.1200 -2.4703 0.0000 -H core O core Cu core O core -1.5000 6.8333 -0.1978 -1.4683 0.0000 -H core O core Cu core N core -0.6181 7.1542 -0.0047 -1.6577 0.0000 -H core N core Cu core O core -1.5000 1.7820 -1.0000 -5.4916 0.0000 -H core N core Cu core N core -0.1959 2.3626 -1.0000 -3.0702 0.0000 -H core C core N core Cu core 0.0000 10.0000 0.3000 -6.0000 -1.0000 -H core C core N core H core 0.0000 10.0000 0.3000 -6.0000 -1.0000 diff --git a/cmd_line/gulp/Libraries/streitzmintmire.lib b/cmd_line/gulp/Libraries/streitzmintmire.lib deleted file mode 100644 index b8208277a4d..00000000000 --- a/cmd_line/gulp/Libraries/streitzmintmire.lib +++ /dev/null @@ -1,27 +0,0 @@ -# -# Parameters for the Streitz and Mintmire variable charge model for alumina -# -# Phys. Rev. B, 50, 11996 (1994) -# -keyword sm -smelectronegativity -Al 0.000000 5.164327 0.968438 0.746759 -O 5.484763 7.017857 2.143957 0.000000 -buck -Al core Al core 4.474755 0.991317 0.0 0.0 12.0 -Al core O core 62.933909 0.443658 0.0 0.0 12.0 -O core O core 3322.784218 0.291065 0.0 0.0 12.0 -rydberg -Al core Al core 0.159472 5.949143672000 3.365875 0.0 12.0 -Al core O core 0.094594 9.985407051900 2.358570 0.0 12.0 -O core O core 1.865072 16.822405075464 2.005092 0.0 12.0 -manybody -Al core Al core 0.0 8.0 -Al core O core 0.0 8.0 -O core O core 0.0 8.0 -eam_functional square_root -Al core 1.987699 -O core 2.116850 -eam_density exponential 0 -Al core 0.147699 2.017519 3.365875 -O core 1.000000 6.871329 2.005092 diff --git a/cmd_line/gulp/Libraries/suttonchen.lib b/cmd_line/gulp/Libraries/suttonchen.lib deleted file mode 100644 index ba224d94c03..00000000000 --- a/cmd_line/gulp/Libraries/suttonchen.lib +++ /dev/null @@ -1,84 +0,0 @@ -# -# SUTTON-CHEN - library of potentials for GULP -# -# from A.P. Sutton and J. Chen -# Phil. Mag. Lett., 61, 139 (1990) -# -# These potentials use the Embedded Atom Model -# -# NB: The library file is set up to run calculations -# involving a single metal species. To run an -# alloy it is important to add in the cross terms -# between the metals of interest. -# -species -Ni core 0.000 -Cu core 0.000 -Rh core 0.000 -Pd core 0.000 -Ag core 0.000 -Ir core 0.000 -Pt core 0.000 -Au core 0.000 -Pb core 0.000 -Al core 0.000 -manybody -Ni core Ni core 0.0 12.0 -Cu core Cu core 0.0 12.0 -Rh core Rh core 0.0 12.0 -Pd core Pd core 0.0 12.0 -Ag core Ag core 0.0 12.0 -Ir core Ir core 0.0 12.0 -Pt core Pt core 0.0 12.0 -Au core Au core 0.0 12.0 -Pb core Pb core 0.0 12.0 -Al core Al core 0.0 12.0 -# -# EAM functional -# -eam_functional square_root -Ni core 1.000 -Cu core 1.000 -Rh core 1.000 -Pd core 1.000 -Ag core 1.000 -Ir core 1.000 -Pt core 1.000 -Au core 1.000 -Pb core 1.000 -Al core 1.000 -# -# Density term -# -eam_density power 6 -Ni core 729.6928296 -Cu core 527.6214232 -Rh core 1530.5233630 -Ag core 630.5428597 -Ir core 2157.0662340 -Al core 1303.9271480 -eam_density power 7 -Pd core 2759.359115 -Pb core 4745.406658 -eam_density power 8 -Pt core 25964.75440 -Au core 14878.01402 -# -# Repulsive two-body components - -# second power is a dummy argument -# -lennard 9 6 -Ni core Ni core 1303.09841 0.0 0.0 12.0 -Cu core Cu core 1289.04851 0.0 0.0 12.0 -lennard 12 6 -Rh core Rh core 44758.45463 0.0 0.0 12.0 -Pd core Pd core 50172.71320 0.0 0.0 12.0 -Ag core Ag core 55689.05010 0.0 0.0 12.0 -lennard 14 6 -Ir core Ir core 371200.1922 0.0 0.0 12.0 -lennard 10 6 -Pt core Pt core 16992.17930 0.0 0.0 12.0 -Au core Au core 16352.11869 0.0 0.0 12.0 -Pb core Pb core 49250.84611 0.0 0.0 12.0 -lennard 7 6 -Al core Al core 592.4195621 0.0 0.0 12.0 diff --git a/cmd_line/gulp/Libraries/tersoff.lib b/cmd_line/gulp/Libraries/tersoff.lib deleted file mode 100644 index 1d193fceeb5..00000000000 --- a/cmd_line/gulp/Libraries/tersoff.lib +++ /dev/null @@ -1,99 +0,0 @@ -# -# Tersoff bond order potentials -# -# NB There are several variants of the Tersoff potential - -# the following is Si(C) from: -# -# H : F. de Brito Mota, J.F. Justo and A. Fazzio, J. Appl. Phys., 86, 1843 (1999) -# C : J. Tersoff, Phys. Rev. Lett., 61, 2879 (1988) -# N : F. de Brito Mota, J.F. Justo and A. Fazzio, J. Appl. Phys., 86, 1843 (1999) -# Si : J. Tersoff, Phys. Rev. B, 38, 9902 (1988) -# Ge : J. Tersoff, Phys. Rev. B, 39, 5566 (1989) -# -# Inter-species potentials derived using the combination rules of Tersoff. -# Where no chi value is available it is assumed to be one. -# -# Library modified to allow for the fact that borepulsive and boattractive can now -# be pair-wise specific. -# -species -H core 0.0 -C core 0.0 -N core 0.0 -Si core 0.0 -Ge core 0.0 -botwobody -H core H core 86.71200 43.5310 3.78790 1.9800 0.8000 1.0000 -C core C core 1393.600 346.7400 3.48790 2.2119 1.8000 2.1000 -N core N core 636.8140 511.7600 5.43673 2.7000 1.8000 2.1000 -Si core Si core 1830.800 471.1800 2.47990 1.7322 2.7000 3.0000 -Ge core Ge core 1769.000 419.2300 2.44510 1.7047 2.8000 3.1000 -botwobody combine -H core C core 1.0 1.00000 -H core N core 1.0 0.76000 -H core Si core 1.0 0.78000 -H core Ge core 1.0 1.00000 -C core N core 1.0 1.00000 -C core Si core 1.0 0.97760 -C core Ge core 1.0 1.00000 -N core Si core 1.0 0.65000 -N core Ge core 1.0 1.00000 -Si core Ge core 1.0 1.00061 -borepulsive -H core H core 0.0 3 1.00000 1.9800 -C core C core 0.0 3 0.72751 2.2119 -N core N core 0.0 3 1.33041 2.7000 -Si core Si core 0.0 3 0.78734 1.7322 -Ge core Ge core 0.0 3 0.75627 1.7047 -# -# Cross terms added for compatibility with version 3.4 and earlier -# -H core C core 0.0 3 1.00000 1.9800 -H core N core 0.0 3 1.00000 1.9800 -H core Si core 0.0 3 1.00000 1.9800 -H core Ge core 0.0 3 1.00000 1.9800 -C core H core 0.0 3 0.72751 2.2119 -C core N core 0.0 3 0.72751 2.2119 -C core Si core 0.0 3 0.72751 2.2119 -C core Ge core 0.0 3 0.72751 2.2119 -N core H core 0.0 3 1.33041 2.7000 -N core C core 0.0 3 1.33041 2.7000 -N core Si core 0.0 3 1.33041 2.7000 -N core Ge core 0.0 3 1.33041 2.7000 -Si core H core 0.0 3 0.78734 1.7322 -Si core C core 0.0 3 0.78734 1.7322 -Si core N core 0.0 3 0.78734 1.7322 -Si core Ge core 0.0 3 0.78734 1.7322 -Ge core H core 0.0 3 0.75627 1.7047 -Ge core C core 0.0 3 0.75627 1.7047 -Ge core N core 0.0 3 0.75627 1.7047 -Ge core Si core 0.0 3 0.75627 1.7047 -boattractive theta -H core H core 4.00000000000 3 1.00000 1.9800 0.0 1.0000 1.00000 -C core C core 0.00000015724 3 0.72751 2.2119 38049.0 4.3484 -0.57058 -N core N core 0.00529380000 3 1.33041 2.7000 20312.0 25.5103 -0.56239 -Si core Si core 0.00000109990 3 0.78734 1.7322 100390.0 16.2180 -0.59826 -Ge core Ge core 0.00000090166 3 0.75627 1.7047 100643.0 15.6520 -0.43884 -# -# Cross terms added for compatibility with version 3.4 and earlier -# -H core C core 4.00000000000 3 1.00000 1.9800 0.0 1.0000 1.00000 -H core N core 4.00000000000 3 1.00000 1.9800 0.0 1.0000 1.00000 -H core Si core 4.00000000000 3 1.00000 1.9800 0.0 1.0000 1.00000 -H core Ge core 4.00000000000 3 1.00000 1.9800 0.0 1.0000 1.00000 -C core H core 0.00000015724 3 0.72751 2.2119 38049.0 4.3484 -0.57058 -C core N core 0.00000015724 3 0.72751 2.2119 38049.0 4.3484 -0.57058 -C core Si core 0.00000015724 3 0.72751 2.2119 38049.0 4.3484 -0.57058 -C core Ge core 0.00000015724 3 0.72751 2.2119 38049.0 4.3484 -0.57058 -N core H core 0.00529380000 3 1.33041 2.7000 20312.0 25.5103 -0.56239 -N core C core 0.00529380000 3 1.33041 2.7000 20312.0 25.5103 -0.56239 -N core Si core 0.00529380000 3 1.33041 2.7000 20312.0 25.5103 -0.56239 -N core Ge core 0.00529380000 3 1.33041 2.7000 20312.0 25.5103 -0.56239 -Si core H core 0.00000109990 3 0.78734 1.7322 100390.0 16.2180 -0.59826 -Si core C core 0.00000109990 3 0.78734 1.7322 100390.0 16.2180 -0.59826 -Si core N core 0.00000109990 3 0.78734 1.7322 100390.0 16.2180 -0.59826 -Si core Ge core 0.00000109990 3 0.78734 1.7322 100390.0 16.2180 -0.59826 -Ge core H core 0.00000090166 3 0.75627 1.7047 100643.0 15.6520 -0.43884 -Ge core C core 0.00000090166 3 0.75627 1.7047 100643.0 15.6520 -0.43884 -Ge core N core 0.00000090166 3 0.75627 1.7047 100643.0 15.6520 -0.43884 -Ge core Si core 0.00000090166 3 0.75627 1.7047 100643.0 15.6520 -0.43884 diff --git a/cmd_line/gulp/Libraries/uff.lib b/cmd_line/gulp/Libraries/uff.lib deleted file mode 100644 index 1d8d791e6e2..00000000000 --- a/cmd_line/gulp/Libraries/uff.lib +++ /dev/null @@ -1,267 +0,0 @@ -# -# Universal Force Field -# -# A.K. Rappe et al, JACS, 114, 10024 (1992) -# -# NB: The GULP implementation deviates from that in the paper by applying corrections -# to certain formula, as used by other implementations. -# -keyword molmec -# -species -H_ core -H_b core -He4+4 core -Li core -Be3+2 core -B_3 core -B_2 core -C_3 core -C_R core -C_2 core -C_1 core -N_3 core -N_R core -N_2 core -N_1 core -O_3 core -O_3_z core -O_R core -O_2 core -O_1 core -F_ core -Ne4+4 core -Na core -Mg3+2 core -Al3 core -Si3 core -P_3+3 core -P_3+5 core -P_3+q core -S_3+2 core -S_3+4 core -S_3+6 core -S_R core -S_2 core -Cl core -Ar4+4 core -K core -Ca6+2 core -Sc3+3 core -Ti3+4 core -Ti6+4 core -V_3+5 core -Cr6+3 core -Mn6+2 core -Fe3+2 core -Fe6+2 core -Co6+2 core -Ni4+2 core -Cu3+1 core -Zn3+2 core -Ga3+3 core -Ge3 core -As3+3 core -Se3+2 core -Br core -Kr4+4 core -Rb core -Sr6+2 core -Y_3+3 core -Zr3+4 core -Nb3+5 core -Mo6+6 core -Mo3+6 core -Tc6+5 core -Ru6+2 core -Rh6+3 core -Pd4+2 core -Ag1+1 core -Cd3+2 core -In3+3 core -Sn3 core -Sb3+3 core -Te3+2 core -I_ core -Xe4+4 core -Cs core -Ba6+2 core -La3+3 core -Ce6+3 core -Pr6+3 core -Nd6+3 core -Pm6+3 core -Sm6+3 core -Eu6+3 core -Gd6+3 core -Tb6+3 core -Dy6+3 core -Ho6+3 core -Er6+3 core -Tm6+3 core -Yb6+3 core -Lu6+3 core -Hf3+4 core -Ta3+5 core -W_6+6 core -W_3+4 core -W_3+6 core -Re6+5 core -Re3+7 core -Os6+6 core -Ir6+3 core -Pt4+2 core -Au4+3 core -Hg1+2 core -Tl3+3 core -Pb3 core -Bi3+3 core -Po3+2 core -At core -Rn4+4 core -Fr core -Ra6+2 core -Ac6+3 core -Th6+4 core -Pa6+4 core -U_6+4 core -Np6+4 core -Pu6+4 core -Am6+4 core -Cm6+3 core -Bk6+3 core -Cf6+3 core -Es6+3 core -Fm6+3 core -Md6+3 core -No6+3 core -Lr6+3 core - -uff1 kcal -H_ 0.354 180.0 2.886 0.044 12.0 0.7120 0 0.000 0.0 0.0000 4.528 -H_b 0.460 83.5 2.886 0.044 12.0 0.7125 0 0.000 0.0 0.0000 4.528 -He4+4 0.849 90.0 2.362 0.056 15.24 0.0972 4 0.000 0.0 0.0000 9.660 -Li 1.336 180.0 2.451 0.025 12.0 1.0255 0 0.000 0.0 0.0000 3.006 -Be3+2 1.074 109.4712 2.745 0.085 12.0 1.5650 3 0.000 0.0 0.0000 4.877 -B_3 0.838 109.4712 4.083 0.180 12.052 1.7550 3 0.000 0.0 0.0000 4.068 -B_2 0.828 120.0 4.083 0.180 12.052 1.7550 2 2.000 12.0 0.0000 4.068 -C_3 0.757 109.4712 3.851 0.105 12.73 1.9120 3 2.119 0.0 0.0000 5.343 -C_R 0.729 120.0 3.851 0.105 12.73 1.9120 2 2.000 12.0 0.0000 5.343 -C_2 0.732 120.0 3.851 0.105 12.73 1.9120 2 2.000 12.0 0.0000 5.343 -C_1 0.706 180.0 3.851 0.105 12.73 1.9120 1 0.000 0.0 0.0000 5.343 -N_3 0.700 106.7 3.660 0.069 13.407 2.5438 3 0.450 0.0 61.2230 6.899 -N_R 0.699 120.0 3.660 0.069 13.407 2.5438 2 2.000 12.0 0.0000 6.899 -N_2 0.685 111.3 3.660 0.069 13.407 2.5438 2 2.000 12.0 0.0000 6.899 -N_1 0.656 180.0 3.660 0.069 13.407 2.5438 1 2.000 0.0 0.0000 6.899 -O_3 0.658 104.51 3.500 0.060 14.085 2.2998 3 0.018 0.0 0.0000 8.741 -O_3_z 0.528 145.5 3.500 0.060 14.085 2.2998 3 0.018 0.0 0.0000 8.741 -O_R 0.680 110.3 3.500 0.060 14.085 2.2998 2 2.000 12.0 0.0000 8.741 -O_2 0.634 120.0 3.500 0.060 14.085 2.2998 2 2.000 12.0 0.0000 8.741 -O_1 0.639 180.0 3.500 0.060 14.085 2.2998 1 0.000 0.0 0.0000 8.741 -F_ 0.668 180.0 3.364 0.050 14.762 1.7350 0 0.000 0.0 0.0000 10.874 -Ne4+4 0.920 90.0 3.243 0.042 15.440 0.1944 4 0.000 0.0 0.0000 11.040 -Na 1.539 180.0 2.983 0.030 12.0 1.0809 0 0.000 0.0 0.0000 2.843 -Mg3+2 1.421 109.4712 3.021 0.111 12.0 1.7866 3 0.000 0.0 0.0000 3.951 -Al3 1.244 109.4712 4.499 0.505 11.278 1.7924 3 0.000 0.0 0.0000 3.041 -Si3 1.117 109.4712 4.295 0.402 12.175 2.3232 3 1.225 0.0 0.0000 4.168 -P_3+3 1.101 93.8 4.147 0.305 13.072 2.8627 3 2.400 22.0 84.4339 5.463 -P_3+5 1.056 109.4712 4.147 0.305 13.072 2.8627 3 2.400 0.0 0.0000 5.463 -P_3+q 1.056 109.4712 4.147 0.305 13.072 2.8627 3 2.400 0.0 0.0000 5.463 -S_3+2 1.064 92.1 4.035 0.274 13.969 2.7032 3 0.484 0.0 0.0000 6.928 -S_3+4 1.049 103.2 4.035 0.274 13.969 2.7032 3 0.484 0.0 0.0000 6.928 -S_3+6 1.027 109.4712 4.035 0.274 13.969 2.7032 3 0.484 0.0 0.0000 6.928 -S_R 1.077 92.2 4.035 0.274 13.969 2.7032 2 1.250 12.0 0.0000 6.928 -S_2 0.854 120.0 4.035 0.274 13.969 2.7032 2 1.250 12.0 0.0000 6.928 -Cl 1.044 180.0 3.947 0.227 14.866 2.3484 0 0.000 0.0 0.0000 8.564 -Ar4+4 1.032 90.0 3.868 0.185 15.763 0.2994 4 0.000 0.0 0.0000 9.465 -K 1.953 180.0 3.812 0.035 12.0 1.1645 0 0.000 0.0 0.0000 2.421 -Ca6+2 1.761 90.0 3.399 0.238 12.0 2.1414 6 0.000 0.0 0.0000 3.231 -Sc3+3 1.513 109.4712 3.295 0.019 12.0 2.5924 3 0.000 0.0 0.0000 3.395 -Ti3+4 1.412 109.4712 3.175 0.017 12.0 2.6595 3 0.000 0.0 0.0000 3.470 -Ti6+4 1.412 90.0 3.175 0.017 12.0 2.6595 6 0.000 0.0 0.0000 3.470 -V_3+5 1.402 109.4712 3.144 0.016 12.0 2.6789 3 0.000 0.0 0.0000 3.650 -Cr6+3 1.345 90.0 3.023 0.015 12.0 2.4631 6 0.000 0.0 0.0000 3.415 -Mn6+2 1.382 90.0 2.961 0.013 12.0 2.4301 6 0.000 0.0 0.0000 3.325 -Fe3+2 1.270 109.4712 2.912 0.013 12.0 2.4301 3 0.000 0.0 0.0000 3.760 -Fe6+2 1.335 90.0 2.912 0.013 12.0 2.4301 6 0.000 0.0 0.0000 3.760 -Co6+2 1.241 90.0 2.872 0.014 12.0 2.4301 6 0.000 0.0 0.0000 4.105 -Ni4+2 1.164 90.0 2.834 0.015 12.0 2.4301 4 0.000 0.0 0.0000 4.465 -Cu3+1 1.302 109.4712 3.495 0.005 12.0 1.7565 3 0.000 0.0 0.0000 3.729 -Zn3+2 1.193 109.4712 2.763 0.124 12.0 1.3084 3 0.000 0.0 0.0000 5.106 -Ga3+3 1.260 109.4712 4.383 0.415 11.0 1.8206 3 0.000 0.0 0.0000 2.999 -Ge3 1.197 109.4712 4.280 0.379 12.0 2.7888 3 0.701 0.0 0.0000 4.051 -As3+3 1.211 92.1 4.230 0.309 13.0 2.8640 3 1.500 22.0 86.9735 5.188 -Se3+2 1.190 90.6 4.205 0.291 14.0 2.7645 3 0.335 0.0 0.0000 6.428 -Br 1.192 180.0 4.189 0.251 15.0 2.5186 0 0.000 0.0 0.0000 7.790 -Kr4+4 1.147 90.0 4.141 0.220 16.0 0.4520 4 0.000 0.0 0.0000 8.505 -Rb 2.260 180.0 4.114 0.040 12.0 1.5922 0 0.000 0.0 0.0000 2.331 -Sr6+2 2.052 90.0 3.641 0.235 12.0 2.4486 6 0.000 0.0 0.0000 3.024 -Y_3+3 1.698 109.4712 3.345 0.072 12.0 3.2573 3 0.000 0.0 0.0000 3.830 -Zr3+4 1.564 109.4712 3.124 0.069 12.0 3.6675 3 0.000 0.0 0.0000 3.400 -Nb3+5 1.473 109.4712 3.165 0.059 12.0 3.6179 3 0.000 0.0 0.0000 3.550 -Mo6+6 1.467 90.0000 3.052 0.056 12.0 3.4021 6 0.000 0.0 0.0000 3.465 -Mo3+6 1.484 109.4712 3.052 0.056 12.0 3.4021 3 0.000 0.0 0.0000 3.465 -Tc6+5 1.322 90.0000 2.998 0.048 12.0 3.4021 6 0.000 0.0 0.0000 3.290 -Ru6+2 1.478 90.0000 2.963 0.056 12.0 3.4021 6 0.000 0.0 0.0000 3.575 -Rh6+3 1.332 90.0000 2.929 0.053 12.0 3.5081 6 0.000 0.0 0.0000 3.975 -Pd4+2 1.338 90.0000 2.899 0.048 12.0 3.2077 4 0.000 0.0 0.0000 4.320 -Ag1+1 1.386 180.0000 3.148 0.036 12.0 1.9557 1 0.200 0.0 0.0000 4.436 -Cd3+2 1.403 109.4712 2.848 0.228 12.0 1.6525 3 0.000 0.0 0.0000 5.034 -In3+3 1.459 109.4712 4.463 0.599 11.0 2.0704 3 0.000 0.0 0.0000 2.997 -Sn3 1.398 109.4712 4.392 0.567 12.0 2.9608 3 0.199 0.0 0.0000 3.987 -Sb3+3 1.407 91.6000 4.420 0.449 13.0 2.7042 3 1.100 22.0 87.7047 4.899 -Te3+2 1.386 90.2500 4.470 0.398 14.0 2.8821 3 0.300 0.0 0.0000 5.816 -I_ 1.382 180.0000 4.500 0.339 15.0 2.6537 0 0.000 0.0 0.0000 6.822 -Xe4+4 1.267 90.0000 4.404 0.332 12.0 0.5560 4 0.000 0.0 0.0000 7.595 -Cs 2.570 180.0000 4.517 0.045 12.0 1.5728 0 0.000 0.0 0.0000 2.183 -Ba6+2 2.277 90.0000 3.703 0.364 12.0 2.7266 6 0.000 0.0 0.0000 2.814 -La3+3 1.943 109.4712 3.522 0.017 12.0 3.3049 3 0.000 0.0 0.0000 2.8355 -Ce6+3 1.841 90.0000 3.556 0.013 12.0 3.3049 6 0.000 0.0 0.0000 2.774 -Pr6+3 1.823 90.0000 3.606 0.010 12.0 3.3049 6 0.000 0.0 0.0000 2.858 -Nd6+3 1.816 90.0000 3.575 0.010 12.0 3.3049 6 0.000 0.0 0.0000 2.8685 -Pm6+3 1.801 90.0000 3.547 0.009 12.0 3.3049 6 0.000 0.0 0.0000 2.881 -Sm6+3 1.780 90.0000 3.520 0.008 12.0 3.3049 6 0.000 0.0 0.0000 2.9115 -Eu6+3 1.771 90.0000 3.493 0.008 12.0 3.3049 6 0.000 0.0 0.0000 2.8785 -Gd6+3 1.735 90.0000 3.368 0.009 12.0 3.3049 6 0.000 0.0 0.0000 3.1665 -Tb6+3 1.732 90.0000 3.451 0.007 12.0 3.3049 6 0.000 0.0 0.0000 3.018 -Dy6+3 1.710 90.0000 3.428 0.007 12.0 3.3049 6 0.000 0.0 0.0000 3.0555 -Ho6+3 1.696 90.0000 3.409 0.007 12.0 3.4157 6 0.000 0.0 0.0000 3.127 -Er6+3 1.673 90.0000 3.391 0.007 12.0 3.3049 6 0.000 0.0 0.0000 3.1865 -Tm6+3 1.660 90.0000 3.374 0.006 12.0 3.3049 6 0.000 0.0 0.0000 3.2514 -Yb6+3 1.637 90.0000 3.355 0.228 12.0 2.6177 6 0.000 0.0 0.0000 3.2889 -Lu6+3 1.671 90.0000 3.640 0.041 12.0 3.2709 6 0.000 0.0 0.0000 2.9629 -Hf3+4 1.611 109.4712 3.141 0.072 12.0 3.9212 3 0.000 0.0 0.0000 3.7000 -Ta3+5 1.511 109.4712 3.170 0.081 12.0 4.0748 3 0.000 0.0 0.0000 5.1000 -W_6+6 1.392 90.0000 3.069 0.067 12.0 3.6937 6 0.000 0.0 0.0000 4.6300 -W_3+4 1.526 109.4712 3.069 0.067 12.0 3.6937 3 0.000 0.0 0.0000 4.6300 -W_3+6 1.380 109.4712 3.069 0.067 12.0 3.6937 3 0.000 0.0 0.0000 4.6300 -Re6+5 1.372 90.0000 2.954 0.066 12.0 3.6937 6 0.000 0.0 0.0000 3.9600 -Re3+7 1.314 109.4712 2.954 0.066 12.0 3.6937 3 0.000 0.0 0.0000 3.9600 -Os6+6 1.372 90.0000 3.120 0.037 12.0 3.6937 6 0.000 0.0 0.0000 5.1400 -Ir6+3 1.371 90.0000 2.840 0.073 12.0 3.7307 6 0.000 0.0 0.0000 5.0000 -Pt4+2 1.364 90.0000 2.754 0.080 12.0 3.3817 4 0.000 0.0 0.0000 4.7900 -Au4+3 1.262 90.0000 3.293 0.039 12.0 2.6255 4 0.000 0.0 0.0000 4.8940 -Hg1+2 1.340 180.0000 2.705 0.385 12.0 1.7497 1 0.000 0.0 0.0000 6.2700 -Tl3+3 1.518 120.0000 4.347 0.680 11.0 2.0685 3 0.000 0.0 0.0000 3.2000 -Pb3 1.459 109.4712 4.297 0.663 12.0 2.8461 3 0.100 0.0 0.0000 3.9000 -Bi3+3 1.512 90.0000 4.370 0.518 13.0 2.4700 3 1.000 22.0 90.0000 4.6900 -Po3+2 1.500 90.0000 4.709 0.325 14.0 2.3329 3 0.300 0.0 0.0000 4.2100 -At 1.545 180.0000 4.750 0.284 15.0 2.2357 0 0.000 0.0 0.0000 4.7500 -Rn4+4 1.420 90.0000 4.765 0.248 16.0 0.5832 4 0.000 0.0 0.0000 5.3700 -Fr 2.880 180.0000 4.900 0.050 12.0 1.8469 0 0.000 0.0 0.0000 2.0000 -Ra6+2 2.512 90.0000 3.677 0.404 12.0 2.9161 6 0.000 0.0 0.0000 2.8430 -Ac6+3 1.983 90.0000 3.478 0.033 12.0 3.8882 6 0.000 0.0 0.0000 2.8350 -Th6+4 1.721 90.0000 3.396 0.026 12.0 4.2021 6 0.000 0.0 0.0000 3.1750 -Pa6+4 1.711 90.0000 3.424 0.022 12.0 3.8882 6 0.000 0.0 0.0000 2.9850 -U_6+4 1.684 90.0000 3.395 0.022 12.0 3.8882 6 0.000 0.0 0.0000 3.3410 -Np6+4 1.666 90.0000 3.424 0.019 12.0 3.8882 6 0.000 0.0 0.0000 3.5490 -Pu6+4 1.657 90.0000 3.424 0.016 12.0 3.8882 6 0.000 0.0 0.0000 3.2430 -Am6+4 1.660 90.0000 3.381 0.014 12.0 3.8882 6 0.000 0.0 0.0000 2.9895 -Cm6+3 1.801 90.0000 3.326 0.013 12.0 3.8882 6 0.000 0.0 0.0000 2.8315 -Bk6+3 1.761 90.0000 3.339 0.013 12.0 3.8882 6 0.000 0.0 0.0000 3.1935 -Cf6+3 1.750 90.0000 3.313 0.013 12.0 3.8882 6 0.000 0.0 0.0000 3.1970 -Es6+3 1.724 90.0000 3.299 0.012 12.0 3.8882 6 0.000 0.0 0.0000 3.3330 -Fm6+3 1.712 90.0000 3.286 0.012 12.0 3.8882 6 0.000 0.0 0.0000 3.4000 -Md6+3 1.689 90.0000 3.274 0.011 12.0 3.8882 6 0.000 0.0 0.0000 3.4700 -No6+3 1.679 90.0000 3.248 0.011 12.0 3.8882 6 0.000 0.0 0.0000 3.4750 -Lr6+3 1.698 90.0000 3.236 0.011 12.0 3.8882 6 0.000 0.0 0.0000 3.5000 diff --git a/cmd_line/gulp/Libraries/vashishta.lib b/cmd_line/gulp/Libraries/vashishta.lib deleted file mode 100644 index fee9c4d3341..00000000000 --- a/cmd_line/gulp/Libraries/vashishta.lib +++ /dev/null @@ -1,22 +0,0 @@ -# -# Potentials for silica from the following paper: -# -# Vashishta et al, Phys. Rev. B, 41, 12197 (1990) -# -# Note that the polarisability term is coded as a two-body potential -# -species -Si core 1.60 -O core -0.80 -lennard 11 6 -Si core Si core 0.8207862288 0.0 0.0 16.0 -lennard 9 6 -Si core O core 163.97004890 0.0 0.0 16.0 -lennard 7 6 -O core O core 744.35231121 0.0 0.0 16.0 -general 4 6 -Si core O core -44.2360578 4.43 0.0 0.0 16.0 -O core O core -22.1180289 4.43 0.0 0.0 16.0 -sw3 -Si core O core O core 5.03991544 109.47 1.0 1.0 2.60 2.60 5.20 -O core Si core Si core 20.15966176 141.00 1.0 1.0 2.60 2.60 5.20 diff --git a/cmd_line/gulp/Libraries/vbo.lib b/cmd_line/gulp/Libraries/vbo.lib deleted file mode 100644 index 1d21bbf8726..00000000000 --- a/cmd_line/gulp/Libraries/vbo.lib +++ /dev/null @@ -1,36 +0,0 @@ -# -# Valence-Bond Order (VBO) Potential Library -# -# M. Zhao, M.A. Iron, P. Staszewski, N.E. Schultz, R. Valero and D.G. Truhlar, -# Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy -# Surfaces for Complex Systems, Materials, and Nanoparticles, -# J. Chem. Theory Comput. 5, 594-604 (2009) -# -# Note that the values of the c3 and c4 coefficients are converted from Hartrees**1/rn to eV**1/rn here -# -species -Al core 0.0 -H core 0.0 -vbo_twobody -Al core Al core 0.2248 0.3599 2.7306 6.88 -Al core Al core 0.2172 4.2538 2.7306 6.88 -Al core H core 0.3509 7.4891 1.6637 6.88 -Al core H core 0.5174 1.8993 1.6637 6.88 -H core H core 2.0112 2.7292 0.7414 5.29 -H core H core 0.8084 8.8100 0.7414 5.29 -manybody -Al core Al core 6.88 -Al core H core 6.88 -H core H core 5.29 -eam_functional vbo -Al core 1.0 0.7931 -H core 1.0 0.1536 -eam_density vbo -Al core Al core 0.856827 1.0 0.5684 2.7306 6.88 -Al core Al core 0.438077 1.0 2.9562 2.7306 6.88 -H core Al core 0.856827 2.93060 1.6911 1.6637 6.88 -H core Al core 0.438077 0.00008 2.8674 1.6637 6.88 -Al core H core 21919.226446 0.00001 13.5669 1.6637 6.88 -Al core H core 21919.226446 0.01910 13.6902 1.6637 6.88 -H core H core 21919.226446 1.0 16.1462 0.7414 5.29 -H core H core 21919.226446 1.0 16.1330 0.7414 5.29 diff --git a/cmd_line/gulp/Linux_64bit/gulp b/cmd_line/gulp/Linux_64bit/gulp deleted file mode 100755 index f548069eb9f..00000000000 Binary files a/cmd_line/gulp/Linux_64bit/gulp and /dev/null differ diff --git a/pymatgen/command_line/gulp_caller.py b/pymatgen/command_line/gulp_caller.py index 6d1bc28880a..165b53c4619 100644 --- a/pymatgen/command_line/gulp_caller.py +++ b/pymatgen/command_line/gulp_caller.py @@ -1,5 +1,5 @@ """Interface with command line GULP. -http://projects.ivec.org +https://gulp.curtin.edu.au/index.html WARNING: you need to have GULP installed on your system. """ @@ -656,7 +656,7 @@ def is_exe(f) -> bool: if is_exe(file): self._gulp_cmd = file return - raise GulpError("Executable not found") + raise GulpError("Executable not found, please download from https://gulp.curtin.edu.au/index.html.") def run(self, gin): """Run GULP using the gin as input. diff --git a/setup.py b/setup.py index 47dd203f786..b04103451b8 100644 --- a/setup.py +++ b/setup.py @@ -24,7 +24,7 @@ setup( name="pymatgen", - packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*", "cmd_line"]), + packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*"]), version="2024.4.13", python_requires=">=3.9", install_requires=[ @@ -114,7 +114,6 @@ "pymatgen.vis": ["*.yaml"], "pymatgen.io.lammps": ["CoeffsDataType.yaml", "templates/*.template"], "pymatgen.symmetry": ["*.yaml", "*.json", "*.sqlite"], - "cmd_line": ["**/*"], }, author="Pymatgen Development Team", author_email="ongsp@ucsd.edu",