From 720663347453a66ed3d9342c4799162560db74be Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 1 Jul 2013 13:54:30 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/msi2lmp/README | 152 + tools/msi2lmp/TriclinicModification.pdf | Bin 0 -> 78328 bytes tools/msi2lmp/biosym_frc_files/README | 5 + tools/msi2lmp/biosym_frc_files/cff91.frc | 4758 ++++++++++++++ tools/msi2lmp/biosym_frc_files/clayff.frc | 154 + .../biosym_frc_files/compass_published.frc | 1381 ++++ tools/msi2lmp/biosym_frc_files/cvff.frc | 4716 ++++++++++++++ tools/msi2lmp/biosym_frc_files/cvff_aug.frc | 5180 +++++++++++++++ tools/msi2lmp/biosym_frc_files/pcff.frc | 5581 +++++++++++++++++ tools/msi2lmp/biosym_frc_files/pcff.rlb | 2 + .../biosym_frc_files/pcff_templates.dat | 1927 ++++++ tools/msi2lmp/src/CheckLists.c | 39 + tools/msi2lmp/src/Forcefield.h | 34 + tools/msi2lmp/src/GetParameters.c | 1314 ++++ tools/msi2lmp/src/InitializeItems.c | 122 + tools/msi2lmp/src/MakeLists.c | 785 +++ tools/msi2lmp/src/Makefile | 46 + tools/msi2lmp/src/ReadCarFile.c | 214 + tools/msi2lmp/src/ReadFrcFile.c | 89 + tools/msi2lmp/src/ReadMdfFile.c | 421 ++ tools/msi2lmp/src/SearchAndFill.c | 228 + tools/msi2lmp/src/WriteDataFile01.c | 331 + tools/msi2lmp/src/WriteDataFile05.c | 350 ++ tools/msi2lmp/src/msi2lmp.c | 348 + tools/msi2lmp/src/msi2lmp.h | 204 + tools/msi2lmp/test/correct/data.crambin | 4727 ++++++++++++++ tools/msi2lmp/test/correct/data.nylon | 898 +++ tools/msi2lmp/test/correct/data.phen3_cff97 | 442 ++ tools/msi2lmp/test/crambin.car | 649 ++ tools/msi2lmp/test/crambin.mdf | 840 +++ tools/msi2lmp/test/nylon.car | 124 + tools/msi2lmp/test/nylon.mdf | 142 + tools/msi2lmp/test/phen3_cff97.car | 29 + tools/msi2lmp/test/phen3_cff97.mdf | 57 + tools/msi2lmp/test/test.input | 27 + 35 files changed, 36316 insertions(+) create mode 100644 tools/msi2lmp/README create mode 100644 tools/msi2lmp/TriclinicModification.pdf create mode 100644 tools/msi2lmp/biosym_frc_files/README create mode 100644 tools/msi2lmp/biosym_frc_files/cff91.frc create mode 100644 tools/msi2lmp/biosym_frc_files/clayff.frc create mode 100644 tools/msi2lmp/biosym_frc_files/compass_published.frc create mode 100644 tools/msi2lmp/biosym_frc_files/cvff.frc create mode 100644 tools/msi2lmp/biosym_frc_files/cvff_aug.frc create mode 100644 tools/msi2lmp/biosym_frc_files/pcff.frc create mode 100644 tools/msi2lmp/biosym_frc_files/pcff.rlb create mode 100644 tools/msi2lmp/biosym_frc_files/pcff_templates.dat create mode 100644 tools/msi2lmp/src/CheckLists.c create mode 100644 tools/msi2lmp/src/Forcefield.h create mode 100644 tools/msi2lmp/src/GetParameters.c create mode 100644 tools/msi2lmp/src/InitializeItems.c create mode 100644 tools/msi2lmp/src/MakeLists.c create mode 100644 tools/msi2lmp/src/Makefile create mode 100644 tools/msi2lmp/src/ReadCarFile.c create mode 100644 tools/msi2lmp/src/ReadFrcFile.c create mode 100644 tools/msi2lmp/src/ReadMdfFile.c create mode 100644 tools/msi2lmp/src/SearchAndFill.c create mode 100644 tools/msi2lmp/src/WriteDataFile01.c create mode 100644 tools/msi2lmp/src/WriteDataFile05.c create mode 100644 tools/msi2lmp/src/msi2lmp.c create mode 100644 tools/msi2lmp/src/msi2lmp.h create mode 100644 tools/msi2lmp/test/correct/data.crambin create mode 100644 tools/msi2lmp/test/correct/data.nylon create mode 100644 tools/msi2lmp/test/correct/data.phen3_cff97 create mode 100644 tools/msi2lmp/test/crambin.car create mode 100644 tools/msi2lmp/test/crambin.mdf create mode 100644 tools/msi2lmp/test/nylon.car create mode 100644 tools/msi2lmp/test/nylon.mdf create mode 100644 tools/msi2lmp/test/phen3_cff97.car create mode 100644 tools/msi2lmp/test/phen3_cff97.mdf create mode 100644 tools/msi2lmp/test/test.input diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README new file mode 100644 index 0000000000..5a13f88e4b --- /dev/null +++ b/tools/msi2lmp/README @@ -0,0 +1,152 @@ +Stephanie Teich-McGoldrick (Sandai) is the current maintainer +of the msi2lmp tool. She can be contacted at steichm at sandia.gov + +1 Jul 2013 + +Cleanup and improved port to windows. +Removed some more static string limits. +Added print level 3 for additional output. +Make code stop at missing force field parameters +and added -i flag to override this. +Safer argument checking. +Provide short versions for all flags. + +23 Sep 2011 + +added support for triclinic boxes +see msi2lmp/TriclinicModification.pdf doc for details + +----------------------------- + + msi2lmp V3.6 4/10/2005 + + This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT + program to produce a LAMMPS data file. + + 1. Building msi2lmp3 + + Use the Makefile in the src directory. It is + currently set up for gcc. One will have to modify + it to use a different compiler. + + 2. Testing the program + + There are three pairs (.car and .mdf) files in the + test directory: crambin, nylon and phen3_cff97. The + atom types in crambin and nylon are cvff (Class I) atom + types and those in phen3_cff97 are cff9x (Class II) atom types. + Two forcefield files, cvff.frc and cff91.frc, are needed + generate lammps data files for these three test files. To + run it you would: + + % setenv BIOSYM_LIBRARY ../biosym_frc_files + % ../src/msi2lmp.exe nylon -class I -frc cvff > data.nylon + % ../src/msi2lmp.exe crambin -class I -frc cvff > data.crambin + % ../src/msi2lmp.exe phen3_cff97 -class II -frc cff91 > data.phen3_cff97 + + Three files should be generated: data.nylon, data.crambin + and data.phen3_cff97. These can be compared against + data.x in the directory correct. If there are differences, + first recompile the program with no optimization and try again. + If there are still differences, send email to jec@mayo.edu + + Note: you will see many "Unable to find..." parameters messages + in the phen3_cff97 test case. Most of those parameters + exist in cff95.frc, but not in cff91.frc + + 3. To run the program + + The program is started by supplying information at the command prompt + according to the usage described below. + + USAGE: msi2lmp.exe ROOTNAME {-2001} {-print #} {-class #} {-frc FRC_FILE} + + -- msi2lmp.exe is the name of the executable + -- ROOTNAME is the base name of the .car and .mdf files + -- -2001 + Output lammps files for LAMMPS version 2001 (F90 version) + Default is to write output for the C++ version of LAMMPS + + -- -print (or -p) + # is the print level 0 - silent except for error messages + 1 - minimal (default) + 2 - verbose (usual for developing and + checking new data files for consistency) + 3 - even more verbose (additional debug info) + + -- -ignore (or -i) ignore errors about missing force field parameters + and treat them as warnings instead. + + -- -class (or -c) + # is the class of forcefield to use (I or 1 = Class I e.g., CVFF) + (II or 2 = Class II e.g., CFFx) + default is -class I + + -- -frc (or -f) specifies name of the forcefield file (e.g., cff91) + + If the file name includes a directory component (or drive letter on Windows), + then the name is used as is. Otherwise, the program looks for the forcefield + file in $BIOSYM_LIBRARY (or %BIOSYM_LIBRARY% on Windows). + If $BIOSYM_LIBRARY is not set, ../biosym_frc_files is used (for testing). + If the file name does not end in .frc, then .frc is appended to the name. + + For example, -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY + or ../biosym_frc_files) + + -frc cff/cff91 (assumes cff91.frc is in cff) + + -frc /usr/local/biosym/forcefields/cff95 + (assumes cff95.frc is in /usr/local/biosym/forcefields/) + + By default, the program uses $BIOSYM_LIBRARY/cvff.frc or ../biosym_frc_files/cvff.frc + + -- the LAMMPS data file is written to ROOTNAME.lammps{01/05}, + protocol and error information is written to the screen. + +**************************************************************** +* +* Msi2lmp3 +* +* This is the third version of a program that generates a LAMMPS +* data file based on the information in MSI .car (atom +* coordinates), .mdf (molecular topology) and .frc (forcefield) +* files. The .car and .mdf files are specific to a molecular +* system while the .frc file is specific to a forcefield version. +* The only coherency needed between .frc and .car/.mdf files are +* the atom types. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for deriving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* The current maintainer is only reluctantly doing so because John Mayo no longer +* needs this code. +* +* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with +* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values +* for number_of_dihedrals, etc. could be unpredictable in these systems. +* +* V3.3 was generated in response to a strange error reading a MDF file generated by +* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c +* seems to have fixed the problem. +* +* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files +* written by Accelys' Materials Studio GUI. +* +* V3.6 outputs to LAMMPS 2005 (C++ version). +* +* Contact: Kelly L. 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zkyP6ZQpFVnjoxv4@%D^7KL&tr6j)T1nOi_Qtl%ZoaBaLuQT4cSxj*NL`IEermYhDh zx0atcMr9Pjna#Oo<=ocMK;xa6Ski;7LRFKB4S&K$Yazpc=gJ>#Zj$y&e6-GI~xaesp(O;*5Ee33ufK?^}5`VW9~^?n)u=!*|Oz;XKyvD zF|lMjgWN{=W&Pa+E*ez*Zgnq`3VGPnilztNIDzh|P%reep5bM@!8@Hj5Ql=yn&Lrf{RlBq6Nkj zPd|41SwOh+;Y>rW;$b>!GO=#q!(>!RNsW)%^Ayr;9+O(1oo|ts;e%~os3Yi3K26W+ zSOh$_p;VUrp4vocf7ldYJxV0>ZlIoqI8k2nONSCCfh~y_t}Y6N?&?V?D@XG^HP06l zNPzAVKV5>5xV*iVnA~>_mh$FW4=;Pr!`?X@`BqYrkJ{0-XENI@7DWtqHX$62kjW= zcd1+tzq*tAN(x*y$%Cn`3gT5$DmP3mGf^hLii%7daFXpF3ZAZ1-38m4*~!6PsevPU zFtzhYTtzQ1E{inzwS>OUt;hocp6sEm2>JERx0uSS-*?5SP$A4A8=OJ6 znW`M^r#;hz#4Ta$jl1pHSIy_=D2`ZE7brbuCV{1m*hhch0Huu}mw`gEgKC8N{t=xJ ziv`AhiU+}6?V!3mcv)$((I6DJQE-pGPJ&y-6VIkkuOsz(8;x-K?5?^&tay%o@9owZ5v%9W9wwLKL2NgUjM%S`V&P;kjb8PGhNw@=4T&^ zVC&a64sR-Dh}f%iZ-1`c9r`nT?e+Ic@#BP|ImG z>Qnn)pQqpcvj0s}IJNy3MFCqo{r`cY@Lz7rd3wSx<(c1AtNH#eEdAe%+(g<#PP4#{jKrBj+IpbsA>Z4VtFukV0XX(bvH9- zS5JVNl#C=+C&$vm^`Ab!RaV%wENziCJjzH}tUeER8hdU4mI#BkF>|uD{FgQK)X%2` z5B7hc-^3nvWm}{($^~WR3eZJ4Tl{12oAkmiB>)CuwSllz>w!Qp90bw_0@<+de=L8~ zF#c`y-)GbSz|Qf{UHm=gUt%`4uGsSSe1EIZh`YJkpqv4Gzo<8-#1lJ9q${@GI(Fe$ zs)(91%EAqa)r#T!Tc$=5D-q+0awdSD4v97RtBrN46jn(F06kqg7Q}k{Ok2_Nfjf4K zE&%B1im?Xb;%Z6)zfl6{FY3rY3Pc{xmR8tf0EH4@<&pk=0bo!lR;tJf@C$>(_z~Ff zIeh_~{>Fe{#A%`WGZ;3=PfOXK!LW_fBXAZ2^CQmp1ww$J^K*c}kkdFl(-+DQhhzP9 z2IGSQPlc7vU@(3l|M|W^2=*SIvjZZar>vnfeL)cLDShWG27>_4+W`@PQS4uc*2LWT#?zz4&Fh4dN&e&mvtoX3E@eBrn{pl;L9T*z~XY8;ZI1Q&W z7#zlT%3eByfx$r79~kyzoZlPP?vzt^t}h7o$C|+q*!eYs!F-_e7#|-PnVGigJNmX=Y5aGPLIKvHADHK!1HrpBjfbwp0R_$q5S9f3xmV{h$|SJ zA9j9T7(e)r*o8w8fA|lJ{o#8!42*p^pIr+ah6Vq`{zG3l=zJW&u^TxbYgp_LKV#4S zALks4ohFwve!*h!f7`FCvze`fr8B{464bQy#HK4OQ&Izkas@!J-aAc8@=jJL0Cx3% zT}uHB076z^ONfP~g}H?#(h7-0AP^t~0*W+)SeYRa=0LEO2*Lks0x This is the class II cff91 forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 1.0 1 atom_types cff91 + 1.0 1 equivalence cff91 + 1.0 1 quartic_bond cff91 + 1.0 1 quartic_angle cff91 + 1.0 1 bond-bond cff91 + 1.0 1 bond-angle cff91 + 1.0 1 torsion_3 cff91 + 1.0 1 angle-angle-torsion_1 cff91 + 1.0 1 end_bond-torsion_3 cff91 + 1.0 1 middle_bond-torsion_3 cff91 + 1.0 1 angle-torsion_3 cff91 + 1.0 1 torsion-torsion_1 cff91 + 2.0 2 wilson_out_of_plane cff91 cff91_auto + 1.0 1 angle-angle cff91 + 1.0 1 bond-bond_1_3 cff91 + 2.0 2 auto_equivalence cff91_auto + 2.0 2 quadratic_bond cff91_auto + 2.0 2 quadratic_angle cff91_auto + 2.0 2 torsion_1 cff91_auto + 2.0 2 nonbond(9-6) cff91 + 2.0 2 bond_increments cff91 + + + + +#atom_types cff91 + +> Atom type definitions for any variant of cff91 +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connection Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 c 12.01115 C 4 generic SP3 carbon + 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy + 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's + 1.0 1 co 12.01115 C 4 sp3 carbon in acetals + 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring + 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring + 2.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen + 2.0 2 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens + 2.0 2 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens + 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies + 1.0 1 ca 12.01115 C 4 general amino acid alpha carbon (sp3) + 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine + 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon + 2.0 3 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon + 2.0 3 c=2 12.01115 C 3 non aromatic doubly bonded carbon + 2.0 4 c* 12.01115 C 3 carbon in carbonyl group, non_amides + 1.0 1 c" 12.01115 C 3 carbon in carbonyl group, non_amides + 1.0 1 c' 12.01115 C 3 carbon in carbonyl group of amides + 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon + 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring + 1.0 1 c- 12.01115 C 3 C in charged carboxylate + 1.0 1 cr 12.01115 C 3 C in neutral arginine + 1.0 1 c+ 12.01115 C 3 C in guanidinium group + 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S + 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond + 2.0 6 ct2 12.01115 C 2 sp carbon in CO2 + 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines + 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring + 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring + 2.0 2 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring + 2.0 2 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring + 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids)) + 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring + 2.0 2 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 2 nho 14.00670 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 2 nh+ 14.00670 N 3 protonated nitrogen in 6- membered ring with hydrogen attached + 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen + 2.0 3 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon + 2.0 3 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen + 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring + 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine + 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond + 1.0 1 nz 14.00670 N 1 sp nitrogen in N2 + 1.0 1 o 15.99940 O 2 generic SP3 oxygen + 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen + 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals + 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester + 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring + 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring + 1.0 1 o' 15.99940 O 1 oxygen in carbonyl group + 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring + 1.0 1 o* 15.99940 O 2 oxygen in water + 1.0 1 o- 15.99940 O 1 partial double oxygen bonded to something then bonded to another +! partial double oxygen + 1.0 1 h 1.007970 H 1 generic hydrogen bound to C, Si,or H + 1.0 1 h* 1.007970 H 1 hydrogen bonded to nitrogen, Oxygen + 1.0 1 h+ 1.007970 H 1 charged hydrogen in cations + 1.0 1 hs 1.007970 H 1 hydrogen bonded to sulfur + 1.0 1 hc 1.007970 H 1 hydrogen bonded to carbon + 1.0 1 hp 1.007970 H 1 hydrogen bonded to phosphorus + 1.0 1 ho 1.007970 H 1 hydrogen bonded to oxygen + 1.0 1 hn 1.007970 H 1 hydrogen bonded to nitrogen + 1.0 1 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 1.0 1 hw 1.007970 H 1 hydrogen in water + 1.0 1 dw 2.014000 D 1 deuterium in heivy water + 1.0 1 s 32.06400 S 2 sp3 sulfur + 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group + 2.0 2 s3e 32.06400 S 2 sulfur in three membered ring + 2.0 2 s4e 32.06400 S 2 sulfur in four membered ring + 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides + 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene) + 1.0 1 s' 32.06400 S 1 S in thioketone group + 1.0 1 s- 32.06400 S 1 partial double sulfur bonded to something then bonded to another +! partial double oxygen or sulfur + 1.0 1 p 30.97380 P 4 general phosphorous atom + 1.0 1 si 28.08600 Si 4 silicon atom + 1.0 1 ca+ 40.08000 Ca 1 calcium ion + 1.0 1 f 18.99840 F 1 fluorine atom + 1.0 1 cl 35.45300 Cl 1 chlorine atom + 1.0 1 Cl 35.45300 Cl 1 chlorine ion + 1.0 1 br 79.90900 Br 1 bromine atom + 1.0 1 Br 79.90900 Br 1 bromine ion + 1.0 1 i 126.9044 I 1 iodine atom + 1.0 1 Na 22.98980 Na 1 sodium ion + 1.0 1 lp 1.000000 L 1 lone pair + 1.0 1 ar 39.94800 Ar 0 Argon atom + + +#equivalence cff91 + + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 hs h h h h h + 1.0 1 hc h h h h h + 1.0 1 hp h h h h h + 1.0 1 h* h* h* h* h* h* + 1.0 1 hn h* h* h* h* h* + 1.0 1 hi h* hi h* h* h* + 1.0 1 ho h* h* h* h* h* + 1.0 1 hw h* h* h* h* h* + 1.0 1 h+ h+ h+ h+ h+ h+ + 1.0 1 dw h* h* h* h* h* + 1.0 1 c c c c c c + 1.0 1 c3 c c c c c + 1.0 1 c2 c c c c c + 1.0 1 co c c c c c + 1.0 1 c3m c c c c c + 1.0 1 c4m c c c c c + 2.0 2 coh c c c c c + 2.0 2 c3h c c c c c + 2.0 2 c4h c c c c c + 1.0 1 c1 c c c c c + 1.0 1 ca c c c c c + 1.0 1 cg c c c c c + 1.0 1 c= c= c= c= c= c= + 2.0 3 c=1 c= c=1 c= c=1 c= + 2.0 3 c=2 c= c=2 c= c=2 c= + 2.0 4 c* c* c* c* c* c* + 2.0 4 c" c* c* c* c* c* + 1.0 1 c' c' c' c' c' c' + 1.0 1 cp cp cp cp cp cp + 1.0 1 c5 cp cp cp cp cp + 1.0 1 cs cp cp cp cp cp + 1.0 1 ci cp cp cp cp cp + 1.0 1 cr cr cr cr cr cr + 1.0 1 c+ c+ c+ c+ c+ c+ + 1.0 1 c- c- c- c- c- c- + 2.0 7 ct c= ct ct ct ct + 2.0 6 ct2 c= ct2 ct2 ct2 ct2 + 1.0 1 n n n n n n + 2.0 2 n3n n n n n n + 2.0 2 n4n n n n n n + 1.0 1 na na na na na na + 1.0 1 n3m na na na na na + 1.0 1 n4m na na na na na + 1.0 1 nn nn nn nn nn nn + 1.0 1 nb nn nn nn nn nn + 1.0 1 n+ n+ n+ n+ n+ n+ + 1.0 1 n4 n+ n+ n+ n+ n+ + 1.0 1 np np np np np np + 2.0 2 npc nh nh nh nh nh + 1.0 1 nh nh nh nh nh nh + 2.0 2 nho nh nh nh nh nh + 2.0 2 nh+ nh nh+ nh nh nh + 1.0 1 nr nr nr nr nr nr + 1.0 1 n2 nr nr nr nr nr + 1.0 1 n= n= n= n= n= n= + 1.0 1 n=1 n= n=1 n= n=1 n= + 1.0 1 n=2 n= n=2 n= n=2 n= + 1.0 1 n1 nr nr nr nr nr + 1.0 1 ni nh nh nh nh nh + 2.0 5 nt n= nt nt nt nt + 1.0 10 nz n= nz nz nz nz + 1.0 1 o' o' o' o' o' o' + 1.0 1 op op op op op op + 1.0 1 o o o o o o + 1.0 1 oc o o o o o + 1.0 1 oe o o o o o + 1.0 1 o3e o o o o o + 1.0 1 o4e o o o o o + 1.0 1 o- o- o- o- o- o- + 1.0 1 o* o* o* o* o* o* + 1.0 1 oh o o o o o + 1.0 1 s s s s s s + 1.0 1 sc s s s s s + 2.0 2 s3e s s s s s + 2.0 2 s4e s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s s s s s + 1.0 1 sp sp sp sp sp sp + 1.0 11 s' sp s' s' s' s' + 1.0 11 s- sp s- s- s- s- + 1.0 1 p p p p p p + 1.0 1 pz p p p p p + 1.0 1 f f f f f f + 1.0 1 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.0 1 sz sz sz sz sz sz + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.0 1 ar ar ar ar ar ar + 2.0 9 ca+ ca+ ca+ ca+ ca+ ca+ + + + + +#auto_equivalence cff91_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 2 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hn h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 ho h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hs h h h_ h_ h_ h_ h_ h_ h_ + 2.0 2 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 hi h* hi h_ h_ h_ h_ h_ h_ h_ + 2.0 2 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_ + 2.0 2 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 2 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 cg c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 ca c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 cn c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c2 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c1 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 2 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 2 coh c c c_ c_ c_ c_ c_ c_ c_ + 2.0 2 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 2 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 2 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 2 ci cp ci cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 4 c* c* c* c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 4 c" c* c* c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 2 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 2 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 2 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 2 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 2 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 7 ct c= ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 6 ct2 c= ct ct2_ c_ ct2_ c_ ct_ c_ ct_ + 2.0 2 na na na na_ n_ na_ n_ na_ n_ na_ + 2.0 2 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 2 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 2 np np np np_ n_ np_ n_ np_ n_ np_ + 2.0 2 npc nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nh nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nho nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 2 ni nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 2 nn nn nn na_ n_ n_ n_ n_ n_ n_ + 2.0 2 nb nn nn np_ n_ n_ n_ n_ n_ n_ + 2.0 2 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 2 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 2 n n n n_ n_ n_ n_ n_ n_ n_ + 2.0 2 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 2 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 2 nr nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n2 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n1 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 2 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 2 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 2 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 2 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 2 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 2 o o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 2 oh o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 oc o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 oe o o o_ o_ o_ o_ o_ o_ o_ + 2.0 2 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 2 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 2 op op op op_ o_ op_ o_ o_ o_ op_ + 2.0 2 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 2 o- o- o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 2 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 s' s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 2 s- s s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 2 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 2 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 2 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 sh s s s_ s_ s_ s_ s_ s_ s_ + 2.0 2 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 2 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 2 pz p p p_ p_ p_ p_ p_ p_ p_ + 2.0 2 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 2 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 2 cl cl cl cl_ f_ cl_ cl_ cl_ cl_ cl_ + 2.0 2 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 2 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 2 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_ + 2.0 2 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 2 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 2 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 2 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 2 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.0 9 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + + + + + +#quartic_bond cff91 + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!---- --- ---- ---- ------- -------- --------- -------- + 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000 + 1.0 1 c c 1.5330 299.6700 -501.7700 679.8100 + 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415 + 2.0 3 c= c=1 1.3521 545.2663 -1005.6330 1225.7415 + 2.0 3 c= c=2 1.3521 545.2663 -1005.6330 1225.7415 + 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971 + 2.0 3 c c=1 1.5060 312.3517 -582.1861 339.8971 + 2.0 3 c c=2 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621 + 2.0 3 c=1 h 1.0883 365.7679 -725.5404 781.6621 + 2.0 3 c=2 h 1.0883 365.7679 -725.5404 781.6621 + 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142 + 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658 + 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842 + 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056 + 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722 + 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630 + 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103 + 1.0 4 c c* 1.5140 312.3719 -465.8290 473.8300 + 1.0 4 c* h 1.1220 304.8631 -623.3705 700.2828 + 1.0 4 c* o' 1.2160 823.7948 -1878.7940 2303.5311 + 1.0 4 c* o 1.3649 368.7309 -832.4784 1274.0231 + 1.0 1 c' o' 1.2195 820.7018 -1875.1000 2303.7600 + 1.0 1 c' n 1.4160 359.1591 -558.4730 1146.3810 + 1.0 1 c c' 1.5202 253.7067 -423.0370 396.9000 + 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000 + 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570 + 1.0 1 c' h 1.1110 325.5717 -632.1990 726.0003 + 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345 + 1.0 1 cp h 1.0862 377.7644 -803.4526 894.3173 + 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134 + 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437 + 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.1 1 hi nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909 + 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099 + 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090 + 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498 + 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655 + 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628 + 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671 + 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647 + 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000 + 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900 + 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200 + 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000 + 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500 + 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000 + 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000 + 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300 + 1.1 1 nr cr 1.3200 388.0000 0.0000 0.0000 + 1.1 1 n= cr 1.2600 560.0000 0.0000 0.0000 + 2.0 3 n=1 cr 1.2600 560.0000 0.0000 0.0000 + 2.0 3 n=2 cr 1.2600 560.0000 0.0000 0.0000 + 1.1 1 n= c 1.4750 336.0000 0.0000 0.0000 + 2.0 3 n=1 c 1.4750 336.0000 0.0000 0.0000 + 2.0 3 n=2 c 1.4750 336.0000 0.0000 0.0000 + 1.1 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200 + + + +#quartic_angle cff91 + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!---- --- ---- ---- ---- -------- ------- -------- -------- + 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318 + 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c= c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c= c=2 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c= 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056 + 2.0 3 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 2.0 3 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781 + 2.0 3 c c=1 h 117.2700 30.0944 -8.0826 -8.6781 + 2.0 3 c c=2 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121 + 2.0 3 c c c=1 111.7600 45.7026 -10.6396 -9.9121 + 2.0 3 c c c=2 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229 + 2.0 3 c=1 c h 110.0600 41.2784 -14.2963 5.2229 + 2.0 3 c=2 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218 + 2.0 3 h c=1 h 115.4900 29.6363 -12.4853 -6.2218 + 2.0 3 h c=2 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906 + 2.0 3 c c=1 c 121.0100 29.2704 -10.1175 -6.7906 + 2.0 3 c c=2 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=2 c c= 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 2.0 3 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729 + 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006 + 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838 + 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681 + 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062 + 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298 + 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120 + 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785 + 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003 + 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000 + 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687 + 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260 + 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206 + 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 + 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000 + 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000 + 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000 + 1.0 4 c c c* 108.4000 43.9594 -8.3924 -9.3379 + 1.0 4 c* c h 107.8594 38.0833 -17.5074 0.0000 + 1.0 4 c c* h 106.2000 27.4878 -1.9350 14.5545 + 1.0 4 c c* o' 119.3000 65.1016 -17.9766 0.0000 + 1.0 4 h c* o' 116.5000 59.6420 -21.9179 0.0000 + 1.0 4 c c* c 110.5884 34.6214 -7.0939 -7.4032 + 1.0 4 h c* h 108.6000 40.0764 -6.8139 -8.4349 + 1.0 4 o c* o' 118.9855 98.6813 -22.2485 10.3673 + 1.0 4 c c* o 100.3182 38.8631 -3.8323 -7.9802 + 1.0 4 c* o h* 111.2537 53.5303 -11.8454 -11.5405 + 1.0 4 c* c o 106.1764 74.4143 -12.6018 -48.7850 + 1.0 4 c o c* 102.9695 38.9739 -6.2595 -8.1710 + 1.0 4 h c* o 94.5209 32.3751 -0.6174 -6.5639 + 1.0 1 n c' o' 125.5420 92.5720 -34.4800 -11.1871 + 1.0 1 c c' o' 123.1451 55.5431 -17.2123 0.1348 + 1.0 1 c c' n 116.9257 39.4193 -10.9945 -8.7733 + 1.0 1 c n c' 111.0372 31.8958 -6.6942 -6.8370 + 1.0 1 c' n h* 117.9607 37.4964 -8.1837 0.0000 + 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000 + 1.0 1 c' c n 100.5663 52.0966 -5.2642 -10.7045 + 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243 + 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000 + 1.0 1 c c c' 108.5295 51.9747 -9.4851 -10.9985 + 1.0 1 c' c h 107.7336 40.6099 -28.8121 0.0000 + 1.0 1 h c' o' 117.8326 45.9187 -22.5264 0.0000 + 1.0 1 h c' n 110.3935 52.1647 -18.4845 0.0000 + 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000 + 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152 + 1.0 1 n c' n 122.5292 104.0857 -36.7315 -24.2616 + 1.0 1 c' n c' 121.9556 76.3105 -26.3166 -17.6944 + 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000 + 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000 + 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000 + 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000 + 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000 + 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000 + 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000 + 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000 + 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000 + 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000 + 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000 + 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000 + 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000 + 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000 + 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000 + 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000 + 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000 + 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000 + 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000 + 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000 + 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000 + 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000 + 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000 + 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000 + 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000 + 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000 + 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000 + 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372 + 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000 + 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350 + 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667 + 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860 + 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000 + 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000 + 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694 + 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820 + 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070 + 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271 + 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380 + 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000 + 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000 + 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000 + 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000 + 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000 + 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000 + 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000 + 1.1 1 cr nr h* 122.9480 40.482 -16.2028 0.0 + 1.1 1 n= cr nr 125.532 101.8765 -41.8094 0.0 + 2.0 3 n=1 cr nr 125.532 101.8765 -41.8094 0.0 + 2.0 3 n=2 cr nr 125.532 101.8765 -41.8094 0.0 + 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616 + 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000 + 1.1 1 n= c h 107.4989 62.7484 0.0000 0.0000 + 2.0 3 n=1 c h 107.4989 62.7484 0.0000 0.0000 + 2.0 3 n=2 c h 107.4989 62.7484 0.0000 0.0000 + 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000 + 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000 + 1.3 1 c' c n+ 100.5663 52.0966 -5.2642 -10.7045 + 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379 + 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000 + 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045 + 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710 + 1.5 1 cp c cp 111.0000 44.3234 -9.4454 0.0000 + + + + +#bond-bond cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 h c h 5.3316 + 1.0 1 c c h 3.3872 + 1.0 1 c c c 0.0000 + 1.0 1 c c= c= 17.7913 + 2.0 3 c c= c=1 17.7913 + 2.0 3 c c= c=2 17.7913 + 2.0 3 c c=1 c= 17.7913 + 2.0 3 c c=1 c=1 17.7913 + 2.0 3 c c=1 c=2 17.7913 + 2.0 3 c c=2 c= 17.7913 + 2.0 3 c c=2 c=1 17.7913 + 2.0 3 c c=2 c=2 17.7913 + 1.0 1 c= c= h 10.1047 + 2.0 3 c=1 c= h 10.1047 + 2.0 3 c=2 c= h 10.1047 + 2.0 3 c= c=1 h 10.1047 + 2.0 3 c=1 c=1 h 10.1047 + 2.0 3 c=2 c=1 h 10.1047 + 2.0 3 c= c=2 h 10.1047 + 2.0 3 c=1 c=2 h 10.1047 + 2.0 3 c=2 c=2 h 10.1047 + 1.0 1 c c= h 3.4394 + 2.0 3 c c=1 h 3.4394 + 2.0 3 c c=2 h 3.4394 + 1.0 1 c c c= 7.7827 + 2.0 3 c c c=1 7.7827 + 2.0 3 c c c=2 7.7827 + 1.0 1 c= c h 9.9922 + 2.0 3 c=1 c h 9.9922 + 2.0 3 c=2 c h 9.9922 + 1.0 1 h c= h 4.8506 + 2.0 3 h c=1 h 4.8506 + 2.0 3 h c=2 h 4.8506 + 1.0 1 c c= c 3.3730 + 2.0 3 c c=1 c 3.3730 + 2.0 3 c c=2 c 3.3730 + 1.0 1 c= c c= 3.3730 + 2.0 3 c= c c=1 3.3730 + 2.0 3 c= c c=2 3.3730 + 2.0 3 c=1 c c=1 3.3730 + 2.0 3 c=2 c c=2 3.3730 + 2.0 3 c=1 c c=2 3.3730 + 1.0 1 c o c -7.1131 + 1.0 1 h c o 23.1979 + 1.0 1 c c o 11.4318 + 1.0 1 c o h* -9.6879 + 1.0 1 c na c -2.1113 + 1.0 1 c na h* -6.4168 + 1.0 1 h* na h* -1.8749 + 1.0 1 c c na 4.6217 + 1.0 1 h c na 12.4260 + 1.0 1 c s h -0.5700 + 1.0 1 c c s 10.9186 + 1.0 1 h c s 7.0463 + 1.0 1 c s c -22.3144 + 1.0 1 c s s -3.6612 + 1.0 1 s c s -22.3144 + 1.0 1 h s s -0.0556 + 1.0 1 h s h -0.9847 + 1.0 4 c c c* 16.1683 + 1.0 4 c* c h 2.2522 + 1.0 4 c c* h -6.8198 + 1.0 4 c c* o' 77.5201 + 1.0 4 h c* o' 72.7273 + 1.0 4 c c* c -7.1992 + 1.0 4 h c* h -1.1646 + 1.0 4 o c* o' 210.1813 + 1.0 4 c c* o 19.1069 + 1.0 4 c* o h* -6.2138 + 1.0 4 c* c o 6.2211 + 1.0 4 c o c* 26.1360 + 1.0 4 h c* o 33.1111 + 1.0 1 n c' o' 138.4954 + 1.0 1 c c' o' 46.0685 + 1.0 1 c c' n -6.4788 + 1.0 1 c n c' 12.1186 + 1.0 1 c' n h* -4.3126 + 1.0 1 c n h* -3.4710 + 1.0 1 c' c n -3.8353 + 1.0 1 c c n 3.5446 + 1.0 1 h c n 15.2994 + 1.0 1 c c c' 5.4199 + 1.0 1 c' c h 0.7115 + 1.0 1 h c' o' 42.1741 + 1.0 1 h c' n 2.8000 + 1.0 1 h* n h* -0.5655 + 1.0 1 c n c -1.4980 + 1.0 1 n c' n 25.9530 + 1.0 1 c' n c' 25.9530 + 1.0 1 cp cp cp 68.2856 + 1.0 1 cp cp h 1.0795 + 1.0 1 cp np cp 125.0057 + 1.0 1 cp cp np 104.8601 + 1.0 1 h cp np 11.4027 + 1.0 1 np cp np 125.0057 + 1.0 1 cp np np 140.0177 + 1.0 1 cp nh h* 0.5187 + 1.1 1 cp nh hi 0.5187 + 1.0 1 cp nh cp 97.2420 + 1.0 1 cp cp nh 70.0451 + 1.0 1 h cp nh 0.8510 + 1.0 1 nh cp np 124.5049 + 1.0 1 cp nh np 99.0082 + 1.0 1 h* nh np 2.0609 + 1.1 1 hi nh np 2.0609 + 1.0 1 cp np nh 94.4808 + 1.0 1 cp op cp 109.9080 + 1.0 1 cp cp op 80.0290 + 1.0 1 h cp op 2.1806 + 1.0 1 np cp op 139.6091 + 1.0 1 cp sp cp 4.0747 + 1.0 1 cp cp sp 72.5954 + 1.0 1 h cp sp -1.0209 + 1.0 1 np cp sp 123.7272 + 1.0 1 nh cp nh 97.2420 + 1.0 1 cp cp o 48.4754 + 1.0 1 cp o h* 20.6577 + 1.0 1 c cp cp 12.0676 + 1.0 1 cp c h 2.9168 + 1.0 1 cp cp nn 46.9513 + 1.0 1 cp nn h* 4.5393 + 1.0 1 h* nn h* -9.9447 + 1.0 1 nn cp np 99.2160 + 1.0 1 h+ n+ h+ 2.8266 + 1.0 1 c n+ h+ 8.6951 + 1.0 1 c c n+ 16.4280 + 1.0 1 h c n+ -1.4797 + 1.0 1 c n+ c 14.9590 + 1.0 1 c- c h -1.1701 + 1.0 1 c c- o- 57.8750 + 1.0 1 o- c- o- 166.5900 + 1.0 1 c c c- 16.4650 + 1.0 1 h c- o- 55.5960 + 1.0 1 c+ nr h* 15.7970 + 1.0 1 h* nr h* 1.4574 + 1.0 1 nr c+ nr 88.8170 + 1.0 1 c c nr 22.7100 + 1.0 1 h c nr 5.6638 + 1.0 1 c nr c+ 48.6960 + 1.0 1 c nr h* 12.5630 + 1.1 1 c c n= 22.7100 + 2.0 3 c c n=1 22.7100 + 2.0 3 c c n=2 22.7100 + 1.1 1 h c n= 5.6638 + 2.0 3 h c n=1 5.6638 + 2.0 3 h c n=2 5.6638 + 1.1 1 c n= cr 48.6960 + 1.1 1 cr nr h* 0.00000 + 1.1 1 n= cr nr 116.9445 + 2.0 3 n=1 cr nr 116.9445 + 2.0 3 n=2 cr nr 116.9445 + 1.1 1 nr cr nr 25.9530 + 1.2 1 h* o* h* -9.5000 + 1.3 1 c' c n+ 0.0000 + 1.3 1 c c cp 0.0000 + 1.3 1 c cp np 0.0000 + 1.3 1 c- c n 0.0000 + + + + + +#bond-angle cff91 + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 h c h 18.1030 + 1.0 1 c c h 20.7540 11.4210 + 1.0 1 c c c 8.0160 + 1.0 1 c c= c= 31.5885 24.2252 + 2.0 3 c c= c=1 31.5885 24.2252 + 2.0 3 c c= c=2 31.5885 24.2252 + 2.0 3 c c=1 c= 31.5885 24.2252 + 2.0 3 c c=1 c=1 31.5885 24.2252 + 2.0 3 c c=1 c=2 31.5885 24.2252 + 2.0 3 c c=2 c= 31.5885 24.2252 + 2.0 3 c c=2 c=1 31.5885 24.2252 + 2.0 3 c c=2 c=2 31.5885 24.2252 + 1.0 1 c= c= h 23.3588 19.0592 + 2.0 3 c=1 c= h 23.3588 19.0592 + 2.0 3 c=2 c= h 23.3588 19.0592 + 2.0 3 c= c=1 h 23.3588 19.0592 + 2.0 3 c=1 c=1 h 23.3588 19.0592 + 2.0 3 c=2 c=1 h 23.3588 19.0592 + 2.0 3 c= c=2 h 23.3588 19.0592 + 2.0 3 c=1 c=2 h 23.3588 19.0592 + 2.0 3 c=2 c=2 h 23.3588 19.0592 + 1.0 1 c c= h 17.6452 15.3492 + 2.0 3 c c=1 h 17.6452 15.3492 + 2.0 3 c c=2 h 17.6452 15.3492 + 1.0 1 c c c= 15.9818 18.9779 + 2.0 3 c c c=1 15.9818 18.9779 + 2.0 3 c c c=2 15.9818 18.9779 + 1.0 1 c= c h 20.8767 14.2741 + 2.0 3 c=1 c h 20.8767 14.2741 + 2.0 3 c=2 c h 20.8767 14.2741 + 1.0 1 h c= h 17.9795 + 2.0 3 h c=1 h 17.9795 + 2.0 3 h c=2 h 17.9795 + 1.0 1 c c= c 4.9578 + 2.0 3 c c=1 c 4.9578 + 2.0 3 c c=2 c 4.9578 + 1.0 1 c= c c= 8.2266 + 2.0 3 c= c c=1 8.2266 8.2266 + 2.0 3 c= c c=2 8.2266 8.2266 + 2.0 3 c=1 c c=1 8.2266 + 2.0 3 c=2 c c=2 8.2266 + 2.0 3 c=1 c c=2 8.2266 8.2266 + 1.0 1 c o c -2.8112 + 1.0 1 h c o 4.6189 55.3270 + 1.0 1 c c o 2.6868 20.4033 + 1.0 1 c o h* 28.5800 18.9277 + 1.0 1 c na c -7.2229 + 1.0 1 c na h* 31.8096 20.5799 + 1.0 1 h* na h* 28.0322 + 1.0 1 c c na 6.0876 16.5702 + 1.0 1 h c na 13.4582 42.4332 + 1.0 1 c s h 10.7325 5.1221 + 1.0 1 c c s -3.5621 22.3865 + 1.0 1 h c s 9.3225 44.9874 + 1.0 1 c s c -13.0015 + 1.0 1 c s s -5.3481 13.1766 + 1.0 1 s c s -20.1517 + 1.0 1 h s s -4.4794 15.8741 + 1.0 1 h s h 7.8128 + 1.0 4 c c c* 17.6996 13.7504 + 1.0 4 c* c h 15.5988 14.6287 + 1.0 4 c c* h 10.1404 4.8798 + 1.0 4 c c* o' 31.8455 46.6613 + 1.0 4 h c* o' 12.4733 63.9355 + 1.0 4 c c* c 13.7595 + 1.0 4 h c* h 9.2776 + 1.0 4 o c* o' 57.0987 79.4497 + 1.0 4 c c* o 1.3435 4.6978 + 1.0 4 c* o h* 29.8208 22.5219 + 1.0 4 c* c o -12.1485 6.5577 + 1.0 4 c o c* -16.6748 21.5366 + 1.0 4 h c* o 7.7210 19.8871 + 1.0 1 n c' o' 62.7124 52.4045 + 1.0 1 c c' o' 34.9982 37.1298 + 1.0 1 c c' n 25.3712 6.0803 + 1.0 1 c n c' 3.7812 14.8633 + 1.0 1 c' n h* 29.5743 10.8422 + 1.0 1 c n h* 11.8828 5.9339 + 1.0 1 c' c n -5.1640 17.3942 + 1.0 1 c c n -5.4790 4.6031 + 1.0 1 h c n 10.6917 34.8907 + 1.0 1 c c c' 18.1678 15.8758 + 1.0 1 c' c h 12.4632 9.1765 + 1.0 1 h c' o' 15.2461 49.0551 + 1.0 1 h c' n 22.3253 31.3099 + 1.0 1 h* n h* 19.8125 + 1.0 1 c n c -2.0497 + 1.0 1 n c' n 68.0739 + 1.0 1 c' n c' 20.0533 + 1.0 1 cp cp cp 28.8708 + 1.0 1 cp cp h 20.0033 24.2183 + 1.0 1 cp np cp 111.2194 + 1.0 1 cp cp np 42.9246 93.4857 + 1.0 1 h cp np 19.5506 39.7430 + 1.0 1 np cp np 88.0095 + 1.0 1 cp np np 125.6977 126.6400 + 1.0 1 cp nh h* 7.7413 4.8660 + 1.1 1 cp nh hi 7.7413 4.8660 + 1.0 1 cp nh cp 113.4930 + 1.0 1 cp cp nh 64.0522 87.1000 + 1.0 1 h cp nh 20.9885 28.2335 + 1.0 1 nh cp np 105.2357 135.8199 + 1.0 1 cp nh np 128.9399 188.5399 + 1.0 1 h* nh np -0.5376 13.6130 + 1.1 1 hi nh np -0.5376 13.6130 + 1.0 1 cp np nh 139.9650 204.4943 + 1.0 1 cp op cp 222.4125 + 1.0 1 cp cp op 97.6770 187.8282 + 1.0 1 h cp op 18.9548 46.0338 + 1.0 1 np cp op 157.6130 201.2784 + 1.0 1 cp sp cp 187.8084 + 1.0 1 cp cp sp 98.2635 135.6617 + 1.0 1 h cp sp 19.9829 21.5045 + 1.0 1 np cp sp 158.8190 146.3903 + 1.0 1 nh cp nh 143.5717 + 1.0 1 cp cp o 58.4790 107.6806 + 1.0 1 cp o h* 53.8614 23.9224 + 1.0 1 c cp cp 47.0579 31.0771 + 1.0 1 cp c h 26.4608 11.7717 + 1.0 1 cp cp nn 39.4040 73.6548 + 1.0 1 cp nn h* 38.5704 16.5524 + 1.0 1 h* nn h* 17.1597 + 1.0 1 nn cp np 78.2291 53.0190 + 1.0 1 h+ n+ h+ 10.1080 + 1.0 1 c n+ h+ 27.8810 6.2182 + 1.0 1 c c n+ 14.0620 49.7730 + 1.0 1 h c n+ 15.8820 50.0180 + 1.0 1 c n+ c 23.0930 + 1.0 1 c- c h 11.8650 14.9650 + 1.0 1 c c- o- 51.5840 62.0560 + 1.0 1 o- c- o- 73.3500 + 1.0 1 c c c- 23.0840 19.1590 + 1.0 1 h c- o- 36.5860 60.2920 + 1.0 1 c+ nr h* 27.0330 7.9962 + 1.0 1 h* nr h* 8.4895 + 1.0 1 nr c+ nr 60.9880 + 1.0 1 c c nr 19.2440 59.4220 + 1.0 1 h c nr 6.4066 46.3730 + 1.0 1 c nr c+ 5.7957 39.5260 + 1.0 1 c nr h* 18.4860 7.8369 + 1.1 1 c c n= 19.2440 59.4220 + 2.0 3 c c n=1 19.2440 59.4220 + 2.0 3 c c n=2 19.2440 59.4220 + 1.1 1 h c n= 6.4066 46.3730 + 2.0 3 h c n=1 6.4066 46.3730 + 2.0 3 h c n=2 6.4066 46.3730 + 1.1 1 c n= cr 5.7957 39.5260 + 2.0 3 c n=1 cr 5.7957 39.5260 + 2.0 3 c n=2 cr 5.7957 39.5260 + 1.1 1 cr nr h* 24.8312 15.0778 + 1.1 1 n= cr nr 76.1093 72.8758 + 2.0 3 n=1 cr nr 76.1093 72.8758 + 2.0 3 n=2 cr nr 76.1093 72.8758 + 1.1 1 nr cr nr 68.0739 + 1.2 1 h* o* h* 22.3500 + 1.3 1 c' c n+ 0.0000 0.0000 + 1.3 1 c c cp 0.0000 0.0000 + 1.3 1 c cp np 0.0000 0.0000 + 1.3 1 c- c n 0.0000 0.0000 + + + +#torsion_3 cff91 + +> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ + 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0 + 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0 + 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0 + 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 2.0 3 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 2.0 3 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c=1 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 2.0 3 c c=2 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.0 3 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.0 3 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 2.0 3 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 2.0 3 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 2.0 3 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 2.0 3 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.0 3 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.0 3 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.0 3 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.0 3 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.0 3 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.0 3 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 2.0 3 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 2.0 3 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 2.0 3 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 2.0 3 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 2.0 3 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 2.0 3 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=1 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 2.0 3 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.2836 0.0 + 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0 + 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0 + 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0 + 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 + 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0 + 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0 + 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0 + 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0 + 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0 + 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0 + 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0 + 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0 + 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0 + 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0 + 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0 + 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0 + 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0 + 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0 + 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0 + 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0 + 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0 + 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0 + 1.0 4 c c c c* 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 1.0 4 c* c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0 + 1.0 4 c c c* h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 + 1.0 4 c c c* o' 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 1.0 4 h c c* h -0.5265 0.0 0.3627 0.0 -0.1792 0.0 + 1.0 4 h c c* o' -0.9975 0.0 0.9060 0.0 -0.0195 0.0 + 1.0 4 c c c* c 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 1.0 4 h c c* c -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 1.0 4 c* c c c* -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.0 4 h c c* o -0.6359 0.0 1.4807 0.0 -0.0438 0.0 + 1.0 4 o' c* o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 + 1.0 4 c c* o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0 + 1.0 4 o c c* o' 0.6444 0.0 0.7897 0.0 1.0604 0.0 + 1.0 4 o' c* o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 1.0 4 h c o c* 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 4 c c* o c -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 1.0 4 c c c* o 1.8341 0.0 2.0603 0.0 -0.0195 0.0 + 1.0 4 c c o c* 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 4 h c* o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 + 1.0 4 c* c o c* -1.8534 0.0 0.1981 0.0 0.2423 0.0 + 1.0 4 o c c* h -0.0390 0.0 1.4052 0.0 0.0757 0.0 + 1.0 4 h c* o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0 + 1.0 4 c* c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.0 1 o' c' n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0 + 1.0 1 o' c' n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0 + 1.0 1 c c' n c -0.7532 0.0 2.7392 0.0 0.0907 0.0 + 1.0 1 c c' n h* -0.8236 0.0 2.1467 0.0 -0.2142 0.0 + 1.0 1 h c c' o' -0.1804 0.0 0.0012 0.0 0.0371 0.0 + 1.0 1 h c c' n 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 1.0 1 c' c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.0 1 c c n c' 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.0 1 h c n c' 0.0219 0.0 -0.0260 0.0 0.0714 0.0 + 1.0 1 c' c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0 + 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0 + 1.0 1 n c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.0 1 n c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.0 1 c c c' o' 0.0442 0.0 0.0292 0.0 0.0562 0.0 + 1.0 1 c c c' n -0.0368 0.0 0.0389 0.0 -0.0529 0.0 + 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c' c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 h c' n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 + 1.0 1 h c' n h* -0.0078 0.0 2.6186 0.0 -0.0900 0.0 + 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0 + 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0 + 1.0 1 c' c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c' c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c' c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 + 1.0 1 n c' n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.0 1 o' c' n c' -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 1 h c' n c' 0.1907 0.0 1.1212 0.0 0.0426 0.0 + 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0 + 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0 + 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0 + 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0 + 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0 + 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0 + 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0 + 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0 + 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0 + 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0 + 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0 + 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0 + 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0 + 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0 + 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0 + 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0 + 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0 + 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0 + 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0 + 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0 + 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0 + 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0 + 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0 + 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0 + 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0 + 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0 + 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0 + 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0 + 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0 + 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0 + 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0 + 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0 + 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0 + 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0 + 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0 + 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0 + 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0 + 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0 + 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0 + 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0 + 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0 + 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0 + 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0 + 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0 + 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0 + 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0 + 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0 + 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0 + 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0 + 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0 + 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0 + 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0 + 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0 + 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0 + 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0 + 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0 + 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0 + 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0 + 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0 + 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 + 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0 + 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 + 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0 + 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 + 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.0 3 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.0 3 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c n= cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 2.0 3 c n=1 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 2.0 3 c n=2 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 2.0 3 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 2.0 3 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.0 3 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.0 3 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h* nr cr n= -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 2.0 3 h* nr cr n=1 -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 2.0 3 h* nr cr n=2 -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n= c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.0 3 n=1 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.0 3 n=2 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.3 1 c' c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 4 c* c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 n+ c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.3 1 c' c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.3 1 c- c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 n+ c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.3 1 c' c c c- 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 s c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c' c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.3 4 c* c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 4 c* c c c' -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.4 1 cp cp o c 0.0000 0.0 1.8000 0.0 0.0000 0.0 + 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + + + +#angle-angle-torsion_1 cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0)) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 h c c h -12.5640 + 1.0 1 c c c h -16.1640 + 1.0 1 c c c c -22.0450 + 1.0 1 c c= c= c -5.5205 + 2.0 3 c c= c=1 c -5.5205 + 2.0 3 c c= c=2 c -5.5205 + 1.0 1 c c= c= h -7.6912 + 2.0 3 c c= c=1 h -7.6912 + 2.0 3 c c= c=2 h -7.6912 + 2.0 3 c c=1 c= h -7.6912 + 2.0 3 c c=1 c=1 h -7.6912 + 2.0 3 c c=1 c=2 h -7.6912 + 2.0 3 c c=2 c= h -7.6912 + 2.0 3 c c=2 c=1 h -7.6912 + 2.0 3 c c=2 c=2 h -7.6912 + 1.0 1 h c= c= h -7.0058 + 2.0 3 h c= c=1 h -7.0058 + 2.0 3 h c= c=2 h -7.0058 + 1.0 1 c c c= c= -20.3707 + 2.0 3 c c c= c=1 -20.3707 + 2.0 3 c c c= c=2 -20.3707 + 2.0 3 c c c=1 c= -20.3707 + 2.0 3 c c c=1 c=1 -20.3707 + 2.0 3 c c c=1 c=2 -20.3707 + 2.0 3 c c c=2 c= -20.3707 + 2.0 3 c c c=2 c=1 -20.3707 + 2.0 3 c c c=2 c=2 -20.3707 + 1.0 1 h c c= c= -13.6826 + 2.0 3 h c c= c=1 -13.6826 + 2.0 3 h c c= c=2 -13.6826 + 2.0 3 h c c=1 c= -13.6826 + 2.0 3 h c c=1 c=1 -13.6826 + 2.0 3 h c c=1 c=2 -13.6826 + 2.0 3 h c c=2 c= -13.6826 + 2.0 3 h c c=2 c=1 -13.6826 + 2.0 3 h c c=2 c=2 -13.6826 + 1.0 1 c c c= h -16.8993 + 2.0 3 c c c=1 h -16.8993 + 2.0 3 c c c=2 h -16.8993 + 1.0 1 h c c= h -10.9512 + 2.0 3 h c c=1 h -10.9512 + 2.0 3 h c c=2 h -10.9512 + 1.0 1 c c c c= -27.9127 + 2.0 3 c c c c=1 -27.9127 + 2.0 3 c c c c=2 -27.9127 + 1.0 1 c= c c h -18.3717 + 2.0 3 c=1 c c h -18.3717 + 2.0 3 c=2 c c h -18.3717 + 1.0 1 h c c= c -12.8653 + 2.0 3 h c c=1 c -12.8653 + 2.0 3 h c c=2 c -12.8653 + 1.0 1 c c c= c -2.1072 + 2.0 3 c c c=1 c -2.1072 + 2.0 3 c c c=2 c -2.1072 + 1.0 1 c= c c= c= -20.1370 + 2.0 3 c= c c=1 c= -20.1370 + 2.0 3 c= c c=2 c= -20.1370 + 2.0 3 c= c c= c=1 -20.1370 + 2.0 3 c= c c=1 c=1 -20.1370 + 2.0 3 c= c c=2 c=1 -20.1370 + 2.0 3 c= c c= c=2 -20.1370 + 2.0 3 c= c c=1 c=2 -20.1370 + 2.0 3 c= c c=2 c=2 -20.1370 + 2.0 3 c=1 c c= c= -20.1370 + 2.0 3 c=1 c c=1 c= -20.1370 + 2.0 3 c=1 c c=2 c= -20.1370 + 2.0 3 c=1 c c= c=1 -20.1370 + 2.0 3 c=1 c c=1 c=1 -20.1370 + 2.0 3 c=1 c c=2 c=1 -20.1370 + 2.0 3 c=1 c c= c=2 -20.1370 + 2.0 3 c=1 c c=1 c=2 -20.1370 + 2.0 3 c=1 c c=2 c=2 -20.1370 + 2.0 3 c=2 c c= c= -20.1370 + 2.0 3 c=2 c c=1 c= -20.1370 + 2.0 3 c=2 c c=2 c= -20.1370 + 2.0 3 c=2 c c= c=1 -20.1370 + 2.0 3 c=2 c c=1 c=1 -20.1370 + 2.0 3 c=2 c c=2 c=1 -20.1370 + 2.0 3 c=2 c c= c=2 -20.1370 + 2.0 3 c=2 c c=1 c=2 -20.1370 + 2.0 3 c=2 c c=2 c=2 -20.1370 + 1.0 1 c= c c= h -8.3551 + 2.0 3 c=1 c c= h -8.3551 + 2.0 3 c=2 c c= h -8.3551 + 2.0 3 c= c c=1 h -8.3551 + 2.0 3 c=1 c c=1 h -8.3551 + 2.0 3 c=2 c c=1 h -8.3551 + 2.0 3 c= c c=2 h -8.3551 + 2.0 3 c=1 c c=2 h -8.3551 + 2.0 3 c=2 c c=2 h -8.3551 + 1.0 1 c= c c c= -9.6558 + 2.0 3 c=1 c c c= -9.6558 + 2.0 3 c=2 c c c= -9.6558 + 2.0 3 c=1 c c c=1 -9.6558 + 2.0 3 c=2 c c c=2 -9.6558 + 2.0 3 c=1 c c c=2 -9.6558 + 1.0 1 h c o c -16.4438 + 1.0 1 c c o c -19.0059 + 1.0 1 h c c o -20.2006 + 1.0 1 c c c o -29.0420 + 1.0 1 o c c o -14.0484 + 1.0 1 h c o h* -10.5093 + 1.0 1 c c o h* -12.1038 + 1.0 1 h c na c -12.5567 + 1.0 1 h c na h* -10.4258 + 1.0 1 c c na h* -7.5499 + 1.0 1 c c na c -24.3818 + 1.0 1 h c c na -15.7572 + 1.0 1 c c c na -27.3953 + 1.0 1 na c c na -11.2307 + 1.0 1 c c s h -28.1728 + 1.0 1 h c s h -18.6334 + 1.0 1 s c c s -13.9674 + 1.0 1 h c c s -13.1026 + 1.0 1 c c s c -32.8949 + 1.0 1 h c s c -26.4900 + 1.0 1 c s s c -16.7205 + 1.0 1 c c s s -24.3566 + 1.0 1 h c s s -19.9315 + 1.0 1 s c s c -16.2487 + 1.0 1 c c c s -26.7100 + 1.0 1 c s s h -28.2282 + 1.0 1 h s s h -20.9653 + 1.0 1 s c s h -7.5707 + 1.0 4 c c c c* -20.3304 + 1.0 4 c* c c h -14.3155 + 1.0 4 c c c* h -9.8926 + 1.0 4 c c c* o' -24.7000 + 1.0 4 h c c* h -9.3256 + 1.0 4 h c c* o' -23.1923 + 1.0 4 c c c* c -10.3309 + 1.0 4 h c c* c -12.8684 + 1.0 4 c* c c c* -4.2783 + 1.0 4 h c c* o -13.9734 + 1.0 4 o' c* o h* -16.1882 + 1.0 4 c c* o h* -10.5663 + 1.0 4 o c c* o' -23.6140 + 1.0 4 o' c* o c -32.9368 + 1.0 4 h c o c* -13.1500 + 1.0 4 c c* o c -12.2070 + 1.0 4 c c c* o -0.8819 + 1.0 4 c c o c* -15.7082 + 1.0 4 h c* o c -9.5860 + 1.0 4 c* c o c* -4.2319 + 1.0 4 o c c* h -2.0131 + 1.0 4 h c* o h* -6.2388 + 1.0 4 c* c c o -32.4436 + 1.0 1 o' c' n c -15.5547 + 1.0 1 o' c' n h* -7.3186 + 1.0 1 c c' n c -6.5335 + 1.0 1 c c' n h* -1.3234 + 1.0 1 h c c' o' -15.3496 + 1.0 1 h c c' n -12.2417 + 1.0 1 c' c n c' -9.2222 + 1.0 1 c c n c' -7.4314 + 1.0 1 h c n c' -8.1335 + 1.0 1 c' c n h* -0.9915 + 1.0 1 c c n h* -4.6337 + 1.0 1 h c n h* -6.6590 + 1.0 1 n c c' o' -6.5339 + 1.0 1 n c c' n -1.7888 + 1.0 1 c c c' o' -8.0190 + 1.0 1 c c c' n -5.4514 + 1.0 1 h c c n -12.7974 + 1.0 1 c' c c h -5.3624 + 1.0 1 h c' n c -5.5930 + 1.0 1 h c' n h* -5.3514 + 1.0 1 c c c n -1.0631 + 1.0 1 c c c c' -0.3801 + 1.0 1 c c n c -1.7549 + 1.0 1 h c n c -12.2367 + 1.0 1 c' c c c' 0.1398 + 1.0 1 c' c c n 0.3510 + 1.0 1 c' c n c 0.1586 + 1.0 1 n c' n h* -1.5159 + 1.0 1 o' c' n c' -3.3556 + 1.0 1 h c' n c' -0.7515 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h -4.8141 + 1.0 1 h cp cp h 0.3598 + 1.0 1 cp cp np cp 0.0000 + 1.0 1 h cp np cp -8.7021 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 h cp cp np -7.3709 + 1.0 1 np cp np cp 0.0000 + 1.0 1 np cp cp np 0.0000 + 1.0 1 cp np np cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.0 1 h cp np np -8.7693 + 1.0 1 cp cp nh h* 0.1778 + 1.0 1 h cp nh h* -1.9416 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 h cp nh cp -2.3617 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 h cp cp nh -1.3637 + 1.0 1 np cp nh cp 0.0000 + 1.0 1 np cp nh h* -5.3541 + 1.0 1 nh cp np cp 0.0000 + 1.0 1 nh cp cp np 0.0000 + 1.0 1 cp nh np cp 0.0000 + 1.0 1 h* nh np cp 5.3945 + 1.0 1 cp cp nh np 0.0000 + 1.0 1 h cp nh np 9.7176 + 1.0 1 cp cp np nh 0.0000 + 1.0 1 h cp np nh -8.1940 + 1.0 1 cp cp op cp 0.0000 + 1.0 1 h cp op cp -13.3085 + 1.0 1 cp cp cp op 0.0000 + 1.0 1 h cp cp op -6.0317 + 1.0 1 np cp op cp 0.0000 + 1.0 1 op cp np cp 0.0000 + 1.0 1 np cp cp op 0.0000 + 1.0 1 op cp np np 0.0000 + 1.0 1 cp cp sp cp 0.0000 + 1.0 1 h cp sp cp -12.4136 + 1.0 1 cp cp cp sp 0.0000 + 1.0 1 h cp cp sp -8.2210 + 1.0 1 np cp sp cp 0.0000 + 1.0 1 sp cp np cp 0.0000 + 1.0 1 np cp cp sp 0.0000 + 1.0 1 sp cp np np 0.0000 + 1.0 1 nh cp nh cp 0.0000 + 1.0 1 nh cp nh h* -0.3671 + 1.0 1 nh cp cp nh 0.0000 + 1.0 1 cp cp cp o -21.0247 + 1.0 1 h cp cp o 4.2296 + 1.0 1 cp cp o h* -4.6072 + 1.0 1 c cp cp cp -14.4097 + 1.0 1 c cp cp h 4.4444 + 1.0 1 h c cp cp -5.8888 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 h cp cp nn 0.0000 + 1.0 1 cp cp nn h* -7.1755 + 1.0 1 nn cp np cp 0.0000 + 1.0 1 np cp nn h* -8.0600 + 1.0 1 c c n+ h+ -15.9511 + 1.0 1 h c n+ h+ -9.0674 + 1.0 1 c c c n+ -41.0718 + 1.0 1 h c c n+ -18.9263 + 1.0 1 h c n+ c -14.0443 + 1.0 1 c c n+ c -18.1594 + 1.0 1 h c c- o- -19.4570 + 1.0 1 c c c c- -34.6290 + 1.0 1 c- c c h -15.6070 + 1.0 1 c c c- o- -28.7420 + 1.0 1 nr c+ nr h* -4.4896 + 1.0 1 h c c nr -27.5064 + 1.0 1 c c nr c+ -28.6245 + 1.0 1 c c nr h* -8.8981 + 1.0 1 h c nr c+ -8.0135 + 1.0 1 h c nr h* -9.6278 + 1.0 1 nr c+ nr c -14.5350 + 1.1 1 n= cr nr h* -4.4896 + 2.0 3 n=1 cr nr h* -4.4896 + 2.0 3 n=2 cr nr h* -4.4896 + 1.1 1 h c c n= -27.5064 + 2.0 3 h c c n=1 -27.5064 + 2.0 3 h c c n=2 -27.5064 + 1.1 1 c c n= cr -28.6245 + 2.0 3 c c n=1 cr -28.6245 + 2.0 3 c c n=2 cr -28.6245 + 1.1 1 h c n= cr -8.0135 + 2.0 3 h c n=1 cr -8.0135 + 2.0 3 h c n=2 cr -8.0135 + 1.1 1 nr cr n= c -14.5350 + 2.0 3 nr cr n=1 c -14.5350 + 2.0 3 nr cr n=2 c -14.5350 + 1.1 1 c c c n= 0.00000 + 2.0 3 c c c n=1 0.00000 + 2.0 3 c c c n=2 0.00000 + 1.3 1 c' c n+ h+ 0.00000 + 1.3 4 c* c n+ h+ 0.00000 + 1.3 1 n+ c c' o' 0.00000 + 1.3 1 n c c o 0.00000 + 1.3 1 cp c c n 0.00000 + 1.3 1 cp c c h 0.00000 + 1.3 1 c' c c cp 0.00000 + 1.3 1 c c cp cp 0.00000 + 1.3 1 c c cp np 0.00000 + 1.3 1 h c cp np 0.00000 + 1.3 1 c cp cp nh 0.00000 + 1.3 1 c cp np cp 0.00000 + 1.3 1 c- c n c' 0.00000 + 1.3 1 c- c n h* 0.00000 + 1.3 1 n c c- o- 0.00000 + 1.3 1 c- c c cp 0.00000 + 1.3 1 n+ c c' n 0.00000 + 1.3 1 c' c c c- 0.00000 + 1.3 1 s c c n 0.00000 + 1.3 1 c' c c s 0.00000 + 1.3 1 c- c c n 0.00000 + 1.3 1 c' c c o 0.00000 + 1.3 4 c* c c n 0.00000 + 1.3 4 c* c c c' 0.00000 + + + + + + + +#end_bond-torsion_3 cff91 + +> E = (R - R0) * SUM { V(n) * cos[n*phi] } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 h c c h 0.2130 0.3120 0.0777 + 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 c c c c -0.0732 0.0000 0.0000 + 1.0 1 c c= c= c -0.5916 0.0000 -0.5440 + 2.0 3 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 2.0 3 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 2.0 3 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c= h 0.7129 0.5161 0.0000 + 2.0 3 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 2.0 3 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 2.0 3 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 2.0 3 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 2.0 3 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 2.0 3 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 2.0 3 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 2.0 3 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 2.0 3 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 2.0 3 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 2.0 3 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 2.0 3 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 2.0 3 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 2.0 3 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 2.0 3 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 2.0 3 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 2.0 3 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 2.0 3 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 2.0 3 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c= c c c= 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 2.0 3 c=2 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c=1 1.0166 0.0000 0.0446 + 2.0 3 c=2 c c c=2 1.0166 0.0000 0.0446 + 2.0 3 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 1 o c c o 1.0165 0.7553 -0.4609 + 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 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0.0000 -0.5835 1.1220 0.3978 + 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000 + 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000 + 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000 + 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000 + 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000 + 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c n= cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c n=1 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2.0 3 c n=2 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + + + +#middle_bond-torsion_3 cff91 + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- -------- ------- ------- + 1.0 1 h c c h -14.2610 -0.5322 -0.4864 + 1.0 1 c c c h -14.8790 -3.6581 -0.3138 + 1.0 1 c c c c -17.7870 -7.1877 0.0000 + 1.0 1 c c= c= c -0.1899 5.5768 0.0000 + 2.0 3 c c= c=1 c -0.1899 5.5768 0.0000 + 2.0 3 c c= c=2 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c= h 1.1220 6.0669 0.0000 + 2.0 3 c c= c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c= c=2 h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c= h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c=1 c=2 h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c= h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c=1 h 1.1220 6.0669 0.0000 + 2.0 3 c c=2 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c= h 0.8558 6.3911 0.0000 + 2.0 3 h c= c=1 h 0.8558 6.3911 0.0000 + 2.0 3 h c= c=2 h 0.8558 6.3911 0.0000 + 1.0 1 c c c= c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c= -2.1444 0.0000 -0.1038 + 2.0 3 c c c= c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c=1 -2.1444 0.0000 -0.1038 + 2.0 3 c c c= c=2 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=1 c=2 -2.1444 0.0000 -0.1038 + 2.0 3 c c c=2 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 h c c= c= -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c= -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c= -1.5727 0.0000 0.6565 + 2.0 3 h c c= c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c=1 -1.5727 0.0000 0.6565 + 2.0 3 h c c= c=2 -1.5727 0.0000 0.6565 + 2.0 3 h c c=1 c=2 -1.5727 0.0000 0.6565 + 2.0 3 h c c=2 c=2 -1.5727 0.0000 0.6565 + 1.0 1 c c c= h 1.2814 0.0000 -1.1022 + 2.0 3 c c c=1 h 1.2814 0.0000 -1.1022 + 2.0 3 c c c=2 h 1.2814 0.0000 -1.1022 + 1.0 1 h c c= h 1.8730 0.0000 -0.3702 + 2.0 3 h c c=1 h 1.8730 0.0000 -0.3702 + 2.0 3 h c c=2 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c c= -2.2408 0.0000 -5.4870 + 2.0 3 c c c c=1 -2.2408 0.0000 -5.4870 + 2.0 3 c c c c=2 -2.2408 0.0000 -5.4870 + 1.0 1 c= c c h -5.0113 0.0000 0.5895 + 2.0 3 c=1 c c h -5.0113 0.0000 0.5895 + 2.0 3 c=2 c c h -5.0113 0.0000 0.5895 + 1.0 1 h c c= c 1.8427 0.0000 -0.2743 + 2.0 3 h c c=1 c 1.8427 0.0000 -0.2743 + 2.0 3 h c c=2 c 1.8427 0.0000 -0.2743 + 1.0 1 c c c= c 0.5332 0.0000 -3.2287 + 2.0 3 c c c=1 c 0.5332 0.0000 -3.2287 + 2.0 3 c c c=2 c 0.5332 0.0000 -3.2287 + 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c= c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c= c c=2 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c= -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c= c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939 + 2.0 3 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c= c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c= c c=2 h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c=1 c c=2 h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c= h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c=1 h 2.9454 0.0000 -0.2084 + 2.0 3 c=2 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c= c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=2 c c c= -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c=1 -0.3546 0.0000 0.0483 + 2.0 3 c=2 c c c=2 -0.3546 0.0000 0.0483 + 2.0 3 c=1 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 h c o c -6.8007 -4.6546 -1.4101 + 1.0 1 c c o c -5.9288 -2.7007 -0.3175 + 1.0 1 h c c o -16.7975 -1.2296 -0.2750 + 1.0 1 c c c o -21.8842 -7.6764 -0.6868 + 1.0 1 o c c o -17.2585 -3.6157 -0.8364 + 1.0 1 h c o h* 0.0000 0.9241 -0.5889 + 1.0 1 c c o h* 1.2472 0.0000 0.7485 + 1.0 1 h c na c -6.4529 -6.8122 -1.1632 + 1.0 1 h c na h* -3.4611 1.6996 -0.6007 + 1.0 1 c c na h* -2.2208 0.5479 -0.3527 + 1.0 1 c c na c -8.0036 -7.7321 -3.0640 + 1.0 1 h c c na -10.4959 -0.7647 -0.0545 + 1.0 1 c c c na -15.4174 -7.3055 -1.0749 + 1.0 1 na c c na -3.3497 1.0143 -3.0062 + 1.0 1 c c s h 0.5020 -1.0204 -0.9177 + 1.0 1 h c s h -0.3729 0.5373 -0.7035 + 1.0 1 s c c s 1.7001 -3.3479 -0.8067 + 1.0 1 h c c s -5.7537 -2.0104 0.2813 + 1.0 1 c c s c -2.5172 -2.0107 -2.8547 + 1.0 1 h c s c -0.6955 -2.9427 -1.2372 + 1.0 1 c s s c -0.2540 -4.3405 -0.5273 + 1.0 1 c c s s -0.3126 -0.7601 -0.9170 + 1.0 1 h c s s -0.2656 -2.0225 -0.6959 + 1.0 1 s c s c 1.0855 -2.3500 0.7030 + 1.0 1 c c c s -4.2593 -5.6468 -3.3835 + 1.0 1 c s s h -0.3517 -5.2531 -0.0775 + 1.0 1 h s s h -0.7575 -5.2517 -0.6380 + 1.0 1 s c s h 0.4519 -0.5196 0.2959 + 1.0 4 c c c c* -11.4432 -4.0489 -1.6027 + 1.0 4 c* c c h -10.0179 -2.8145 0.1665 + 1.0 4 c c c* h -21.9419 -7.2083 -2.8155 + 1.0 4 c c c* o' -24.0688 11.6419 -2.4192 + 1.0 4 h c c* h -15.5201 -4.9674 0.8183 + 1.0 4 h c c* o' -17.9965 9.9861 1.0989 + 1.0 4 c c c* c -23.1690 -7.7081 -2.7448 + 1.0 4 h c c* c -16.9266 -6.1382 0.9282 + 1.0 4 c* c c c* -1.9504 -1.9061 1.9001 + 1.0 4 h c c* o -13.7686 -2.5959 1.1934 + 1.0 4 o' c* o h* 5.2742 3.3850 -7.9263 + 1.0 4 c c* o h* 2.1452 0.5482 -2.3693 + 1.0 4 o c c* o' -5.3484 7.4360 -6.7454 + 1.0 4 o' c* o c 0.4552 7.3091 0.2842 + 1.0 4 h c o c* 7.7147 4.2557 -1.0118 + 1.0 4 c c* o c 1.3445 3.5515 -4.9202 + 1.0 4 c c c* o -17.3280 -5.7900 -3.2114 + 1.0 4 c c o c* 9.9416 2.6421 2.2333 + 1.0 4 h c* o c 0.1687 3.5065 -2.0722 + 1.0 4 c* c o c* 0.2579 3.9647 2.0421 + 1.0 4 o c c* h -0.5846 2.8755 3.8323 + 1.0 4 h c* o h* -1.8538 2.5766 -0.6194 + 1.0 4 c* c c o -13.0271 -8.7622 -5.6084 + 1.0 1 o' c' n c -8.8301 14.3079 -1.7716 + 1.0 1 o' c' n h* -0.9084 6.1447 -0.4852 + 1.0 1 c c' n c -9.2512 3.4093 -2.8365 + 1.0 1 c c' n h* -0.5298 4.7356 -1.0637 + 1.0 1 h c c' o' 0.2359 0.9139 0.9594 + 1.0 1 h c c' n 0.2296 -0.4149 0.8003 + 1.0 1 c' c n c' -4.7439 -5.1049 -5.4294 + 1.0 1 c c n c' -3.9501 -0.4002 -0.6798 + 1.0 1 h c n c' -0.6899 -2.2646 1.1579 + 1.0 1 c' c n h* -1.4517 4.0426 -0.5276 + 1.0 1 c c n h* -3.5406 -3.3866 0.0352 + 1.0 1 h c n h* -1.1752 2.8058 0.8083 + 1.0 1 n c c' o' -4.5035 4.8982 0.4274 + 1.0 1 n c c' n -4.3657 -2.2332 -5.4979 + 1.0 1 c c c' o' 0.3388 -0.1096 0.1219 + 1.0 1 c c c' n -2.0061 -1.5432 1.9095 + 1.0 1 h c c n -4.1028 -0.5941 -0.0470 + 1.0 1 c' c c h -3.5039 1.2458 -0.7610 + 1.0 1 h c' n c -11.7253 3.2050 -3.0119 + 1.0 1 h c' n h* -0.9656 5.2038 -2.3087 + 1.0 1 c c c n -4.2324 -3.3023 -1.3244 + 1.0 1 c c c c' -1.5945 0.2267 -0.6911 + 1.0 1 c c n c -4.7070 -1.0555 -2.9844 + 1.0 1 h c n c -2.2930 0.3254 0.9658 + 1.0 1 c' c c c' 1.4759 0.5852 -0.1863 + 1.0 1 c' c c n -1.2216 -4.0706 -3.3973 + 1.0 1 c' c n c 1.2610 -3.5631 -3.0902 + 1.0 1 n c' n h* -1.2443 -4.4363 2.2089 + 1.0 1 o' c' n c' -0.1118 -1.1990 0.6784 + 1.0 1 h c' n c' -0.4825 -0.0591 -0.8262 + 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000 + 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000 + 1.0 1 h cp cp h 0.0000 4.8228 0.0000 + 1.0 1 cp cp np cp 0.0000 6.8193 0.0000 + 1.0 1 h cp np cp 0.0000 5.5902 0.0000 + 1.0 1 cp cp cp np 0.0000 11.1878 0.0000 + 1.0 1 h cp cp np 0.0000 8.6527 0.0000 + 1.0 1 np cp np cp 0.0000 3.5336 0.0000 + 1.0 1 np cp cp np 0.0000 1.2134 0.0000 + 1.0 1 cp np np cp 0.0000 13.3902 0.0000 + 1.0 1 cp cp np np 0.0000 6.2778 0.0000 + 1.0 1 h cp np np 0.0000 6.1422 0.0000 + 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000 + 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000 + 1.0 1 h cp nh h* 0.0000 4.1961 0.0000 + 1.1 1 h cp nh hi 0.0000 4.1961 0.0000 + 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000 + 1.0 1 h cp nh cp 0.0000 1.1896 0.0000 + 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000 + 1.0 1 h cp cp nh 0.0000 6.3385 0.0000 + 1.0 1 np cp nh cp 0.0000 21.5895 0.0000 + 1.0 1 np cp nh h* 0.0000 0.1319 0.0000 + 1.1 1 np cp nh hi 0.0000 0.1319 0.0000 + 1.0 1 nh cp np cp 0.0000 27.4546 0.0000 + 1.0 1 nh cp cp np 0.0000 12.7701 0.0000 + 1.0 1 cp nh np cp 0.0000 3.9201 0.0000 + 1.0 1 h* nh np cp 0.0000 10.0181 0.0000 + 1.1 1 hi nh np cp 0.0000 10.0181 0.0000 + 1.0 1 cp cp nh np 0.0000 4.1700 0.0000 + 1.0 1 h cp nh np 0.0000 -1.5328 0.0000 + 1.0 1 cp cp np nh 0.0000 40.5311 0.0000 + 1.0 1 h cp np nh 0.0000 16.9791 0.0000 + 1.0 1 cp cp op cp 0.0000 42.2966 0.0000 + 1.0 1 h cp op cp 0.0000 3.1100 0.0000 + 1.0 1 cp cp cp op 0.0000 26.4272 0.0000 + 1.0 1 h cp cp op 0.0000 5.2006 0.0000 + 1.0 1 np cp op cp 0.0000 32.4564 0.0000 + 1.0 1 op cp np cp 0.0000 32.9586 0.0000 + 1.0 1 np cp cp op 0.0000 -0.4207 0.0000 + 1.0 1 op cp np np 0.0000 16.6039 0.0000 + 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000 + 1.0 1 h cp sp cp 0.0000 1.5349 0.0000 + 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000 + 1.0 1 h cp cp sp 0.0000 8.4859 0.0000 + 1.0 1 np cp sp cp 0.0000 54.8848 0.0000 + 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000 + 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000 + 1.0 1 sp cp np np 0.0000 -13.8045 0.0000 + 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000 + 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000 + 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000 + 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000 + 1.0 1 cp cp cp o 0.0000 4.8255 0.0000 + 1.0 1 h cp cp o 0.0000 5.5432 0.0000 + 1.0 1 cp cp o h* 1.1580 3.2697 3.5132 + 1.0 1 c cp cp cp 0.0000 9.1792 0.0000 + 1.0 1 c cp cp h 0.0000 3.9421 0.0000 + 1.0 1 h c cp cp -5.5679 1.4083 0.3010 + 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000 + 1.0 1 h cp cp nn 0.0000 2.2883 0.0000 + 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000 + 1.0 1 nn cp np cp 0.0000 1.2696 0.0000 + 1.0 1 np cp nn h* 0.0000 3.3310 0.0000 + 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264 + 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895 + 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141 + 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022 + 1.0 1 h c n+ c 0.7630 2.6303 -2.5974 + 1.0 1 c c n+ c 6.2579 -5.0818 6.0511 + 1.0 1 h c c- o- -5.7009 0.7758 -0.4090 + 1.0 1 c c c c- -15.9260 -5.9318 -2.5361 + 1.0 1 c- c c h -13.6420 -0.8843 0.2118 + 1.0 1 c c c- o- 0.6798 0.9388 -1.8478 + 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466 + 1.0 1 h c c nr -3.5152 -2.2975 -1.2765 + 1.0 1 c c nr c+ -1.4041 0.0273 3.4079 + 1.0 1 c c nr h* -2.3795 2.5294 -0.7295 + 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808 + 1.0 1 h c nr h* -0.4138 -2.8616 0.0071 + 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926 + 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466 + 2.0 3 n=1 cr nr h* 1.5296 4.9027 1.1466 + 2.0 3 n=2 cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 h c c n= -3.5152 -2.2975 -1.2765 + 2.0 3 h c c n=1 -3.5152 -2.2975 -1.2765 + 2.0 3 h c c n=2 -3.5152 -2.2975 -1.2765 + 1.1 1 c c n= cr -1.4041 0.0273 3.4079 + 2.0 3 c c n=1 cr -1.4041 0.0273 3.4079 + 2.0 3 c c n=2 cr -1.4041 0.0273 3.4079 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 + 2.0 3 c c c n=1 0.0000 0.0000 0.0000 + 2.0 3 c c c n=2 0.0000 0.0000 0.0000 + 1.1 1 h c n= c= 5.1711 0.3481 -1.7808 + 2.0 3 h c n=1 c= 5.1711 0.3481 -1.7808 + 2.0 3 h c n=2 c= 5.1711 0.3481 -1.7808 + 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926 + 2.0 3 nr cr n=1 c -0.1366 8.6368 -3.9926 + 2.0 3 nr cr n=2 c -0.1366 8.6368 -3.9926 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 + + +#angle-torsion_3 cff91 + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 h c c h -0.8085 0.5569 -0.2466 + 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 c c c c 0.3886 -0.3139 0.1389 + 1.0 1 c c= c= c -4.3970 2.5810 0.0000 + 2.0 3 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 2.0 3 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 2.0 3 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c= h -1.8911 3.2540 0.0000 + 2.0 3 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 2.0 3 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 2.0 3 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 2.0 3 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 2.0 3 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 2.0 3 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 2.0 3 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 2.0 3 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 2.0 3 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 2.0 3 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 2.0 3 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 2.0 3 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 2.0 3 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 2.0 3 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 2.0 3 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 2.0 3 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 2.0 3 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 2.0 3 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c= c c c= -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 2.0 3 c=2 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c=1 -0.4053 0.0000 0.4300 + 2.0 3 c=2 c c c=2 -0.4053 0.0000 0.4300 + 2.0 3 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 1 o c c o 0.5511 0.9737 -0.6673 + 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 + 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 + 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 + 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 + 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 + 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612 + 1.0 1 na c c na 1.3673 0.4528 -2.7700 + 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097 + 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611 + 1.0 1 s c c s -5.0565 -0.6355 0.6015 + 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553 + 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237 + 1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909 + 1.0 1 c s s c -5.9573 3.1622 -1.3506 + 1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261 + 1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014 + 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372 + 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423 + 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227 + 1.0 1 h s s h -2.7059 3.6628 -0.2319 + 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262 + 1.0 4 c c c c* -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141 + 1.0 4 c* c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277 + 1.0 4 c c c* h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 + 1.0 4 c c c* o' 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388 + 1.0 4 h c c* h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 + 1.0 4 h c c* o' 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932 + 1.0 4 c c c* c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 + 1.0 4 h c c* c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 + 1.0 4 c* c c c* -1.2721 1.3999 2.1186 + 1.0 4 h c c* o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 + 1.0 4 o' c* o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 + 1.0 4 c c* o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 + 1.0 4 o c c* o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 + 1.0 4 o' c* o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 4 h c o c* -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 4 c c* o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 4 c c c* o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 + 1.0 4 c c o c* -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 4 h c* o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 + 1.0 4 c* c o c* -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 + 1.0 4 o c c* h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 + 1.0 4 h c* o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 + 1.0 4 c* c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 + 1.0 1 o' c' n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 + 1.0 1 o' c' n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 + 1.0 1 c c' n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 + 1.0 1 c c' n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 + 1.0 1 h c c' o' 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 + 1.0 1 h c c' n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 + 1.0 1 c' c n c' 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 + 1.0 1 c c n c' -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 + 1.0 1 h c n c' -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 + 1.0 1 c' c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 + 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384 + 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445 + 1.0 1 n c c' o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 + 1.0 1 n c c' n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 + 1.0 1 c c c' o' 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 + 1.0 1 c c c' n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 + 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928 + 1.0 1 c' c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 + 1.0 1 h c' n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 + 1.0 1 h c' n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 + 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946 + 1.0 1 c c c c' -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 + 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540 + 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951 + 1.0 1 c' c c c' 3.4514 1.2507 -0.0448 + 1.0 1 c' c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 + 1.0 1 c' c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 + 1.0 1 n c' n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 + 1.0 1 o' c' n c' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 1 h c' n c' -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 + 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000 + 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 h cp cp h 0.0000 2.4501 0.0000 + 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000 + 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000 + 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000 + 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000 + 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000 + 1.0 1 np cp cp np 0.0000 16.0967 0.0000 + 1.0 1 cp np np cp 0.0000 8.9855 0.0000 + 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000 + 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000 + 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000 + 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000 + 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000 + 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000 + 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000 + 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000 + 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000 + 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000 + 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000 + 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000 + 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000 + 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000 + 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000 + 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000 + 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000 + 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000 + 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000 + 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000 + 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000 + 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000 + 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000 + 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000 + 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000 + 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000 + 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000 + 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000 + 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000 + 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000 + 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000 + 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000 + 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000 + 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000 + 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000 + 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000 + 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000 + 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 + 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 + 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000 + 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000 + 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000 + 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000 + 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000 + 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381 + 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881 + 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934 + 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627 + 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293 + 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272 + 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 + 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184 + 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670 + 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 + 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440 + 1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086 + 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 2.0 3 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 2.0 3 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 2.0 3 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 2.0 3 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 2.0 3 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 2.0 3 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 2.0 3 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 2.0 3 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 2.0 3 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000 + + +#torsion-torsion_1 cff91 + +> E = F * cos(phi) * cos(phi') } + +!Ver Ref I J K L M F +!---- --- ---- ---- ---- ---- ---- -------- + +#wilson_out_of_plane cff91 + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 1.0 1 c c= c= h 2.0765 0.0 + 1.0 1 c= c= h h 2.8561 0.0 + 1.0 1 c c= c c= 2.0568 0.0 + 1.0 1 c na c h* 0.0000 0.0 + 1.0 1 c na h* h* 0.0000 0.0 + 1.0 1 c na c c 0.0000 0.0 + 1.0 4 c c* h o' 38.4069 0.0 + 1.0 4 c c* c o' 38.7949 0.0 + 1.0 4 h c* h o' 37.8733 0.0 + 1.0 4 c c* o o' 46.9264 0.0 + 1.0 4 h c* o o' 45.3800 0.0 + 1.0 1 c c' n o' 24.3329 0.0 + 1.0 1 c n c' h* 0.0000 0.0 + 1.0 1 h c' n o' 23.1691 0.0 + 1.0 1 c' n h* h* 0.0000 0.0 + 1.0 1 c n c c' 0.0000 0.0 + 1.0 1 n c' n o' 27.0615 0.0 + 1.0 1 c' n c' h* 0.0000 0.0 + 1.0 1 cp cp cp h 7.6012 0.0 + 1.0 1 cp cp h np 10.4920 0.0 + 1.0 1 h cp np np 14.3802 0.0 + 1.0 1 cp nh cp h* 5.9154 0.0 + 1.0 1 cp cp h nh 7.9682 0.0 + 1.0 1 h cp nh np 8.8464 0.0 + 1.0 1 cp nh h* np 4.9959 0.0 + 1.0 1 cp cp h op 8.1654 0.0 + 1.0 1 h cp np op 10.8102 0.0 + 1.0 1 cp cp h sp 5.5684 0.0 + 1.0 1 h cp np sp 7.3414 0.0 + 1.0 1 h cp nh nh 10.2877 0.0 + 1.0 1 cp cp cp nh 8.3206 0.0 + 1.0 1 cp cp cp cp 7.1794 0.0 + 1.0 1 cp cp cp o 13.0421 0.0 + 1.0 1 c cp cp cp 6.9644 0.0 + 1.0 1 cp cp cp nn 10.7855 0.0 + 1.0 1 cp nn h* h* 0.0000 0.0 + 1.0 1 nn cp np np 15.0921 0.0 + 1.0 1 c c- o- o- 44.1500 0.0 + 1.0 1 h c- o- o- 45.7520 0.0 + 1.0 1 c+ nr h* h* 1.0035 0.0 + 1.0 1 nr c+ nr nr 54.4060 0.0 + 1.0 1 c nr c+ h* 0.3176 0.0 + 1.1 1 cr nr h* h* 1.0035 0.0 + 1.1 1 n= cr nr nr 54.4060 0.0 + 1.1 1 c n= cr h* 0.3176 0.0 + 1.3 1 cp cp c np 10.4920 0.0 + + +#angle-angle cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 h c h h -0.3157 + 1.0 1 h c c h -0.4825 + 1.0 1 c c h h 0.2738 + 1.0 1 c c c h -1.3199 + 1.0 1 c c h c 0.1184 + 1.0 1 c c c c -0.1729 + 1.0 1 c c= c= h 0.0000 + 1.0 1 c= c= c h 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c c c= h 0.9747 + 1.0 1 c= c c h -1.4639 + 1.0 1 h c c= h -8.2464 + 1.0 1 c c h c= 4.1941 + 1.0 1 c= c h h -0.1141 + 1.0 1 h c= c= h 0.0000 + 1.0 1 c= c= h h 0.0000 + 1.0 1 c c= c= c 0.0000 + 1.0 1 c c= c c= 0.0000 + 1.0 1 c= c c= h -6.5349 + 1.0 1 c= c h c= 0.4530 + 1.0 1 h c o h 2.1283 + 1.0 1 h c h o 2.4259 + 1.0 1 c c o h 0.1689 + 1.0 1 h c c o 2.5926 + 1.0 1 c c h o 3.9177 + 1.0 1 c c c o -0.8330 + 1.0 1 c c o c -3.5744 + 1.0 1 c na c h* -10.1289 + 1.0 1 c na h* c -1.6152 + 1.0 1 c na c c 0.4261 + 1.0 1 h* na c h* -9.9147 + 1.0 1 c na h* h* -6.1569 + 1.0 1 c c c na 2.1001 + 1.0 1 c c na c 5.9412 + 1.0 1 c c na h -2.5301 + 1.0 1 h c c na 0.5381 + 1.0 1 h c na h -3.5496 + 1.0 1 c c h na 2.4286 + 1.0 1 h c h na 2.4321 + 1.0 1 c c s h -0.0668 + 1.0 1 h c c s -3.0031 + 1.0 1 h c s h -0.0640 + 1.0 1 c c h s 2.7985 + 1.0 1 h c h s 0.5086 + 1.0 1 h c s s -1.3396 + 1.0 1 s c h s 0.4976 + 1.0 1 c c s c -0.8766 + 1.0 1 c c c s -0.2564 + 1.0 4 c c c c* -0.4167 + 1.0 4 c* c c h -4.5020 + 1.0 4 c c c* c -2.2400 + 1.0 4 c c c* h 0.8378 + 1.0 4 c c h c* 1.0992 + 1.0 4 h c* c o' 0.0000 + 1.0 4 c c* h o' 0.0000 + 1.0 4 c c* o' h 0.0000 + 1.0 4 h c c* h -0.3879 + 1.0 4 c* c h h -1.7653 + 1.0 4 c c* c o' 0.0000 + 1.0 4 c c* o' c 0.0000 + 1.0 4 h c* o' h 0.0000 + 1.0 4 h c* h o' 0.0000 + 1.0 4 c c* o' o 0.0000 + 1.0 4 o c* c o' 0.0000 + 1.0 4 c c* o o' 0.0000 + 1.0 4 h c c* o 4.7955 + 1.0 4 c* c o h -2.9540 + 1.0 4 c* c h o -0.4690 + 1.0 4 h c* o' o 0.0000 + 1.0 4 h c* o o' 0.0000 + 1.0 4 o c* h o' 0.0000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' 0.0000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 c n c' h* -1.4745 + 1.0 1 c' n c h* -3.4515 + 1.0 1 c n h* c' -4.1671 + 1.0 1 c c n c' 3.9738 + 1.0 1 c' c n h 3.0270 + 1.0 1 c c c' n 5.6826 + 1.0 1 h c c' n 0.0575 + 1.0 1 c c n h -0.6931 + 1.0 1 c' c c n -0.8489 + 1.0 1 h c c n -3.3697 + 1.0 1 c' c h n -1.6511 + 1.0 1 c c h n -0.8896 + 1.0 1 c c c' h 2.0403 + 1.0 1 c' c c h -1.8202 + 1.0 1 c c h c' 1.0827 + 1.0 1 h c c' h -3.4976 + 1.0 1 c' c h h -3.3867 + 1.0 1 h c n h 2.5621 + 1.0 1 h c h n 4.2659 + 1.0 1 h c' o' n 0.0000 + 1.0 1 h c' n o' 0.0000 + 1.0 1 n c' h o' 0.0000 + 1.0 1 h* n c' h* -5.8763 + 1.0 1 c' n h* h* -2.9106 + 1.0 1 c n c' c 3.7692 + 1.0 1 c n c c' -5.1828 + 1.0 1 c c n c -0.5000 + 1.0 1 c c c n 0.1524 + 1.0 1 n c' n o' 0.0000 + 1.0 1 n c' o' n 0.0000 + 1.0 1 c' n c' h* 0.1551 + 1.0 1 c' n h* c' -1.1643 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp h cp 0.0000 + 1.0 1 cp cp np h 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 cp nh h* cp 0.0000 + 1.0 1 cp nh cp h* 0.0000 + 1.0 1 cp cp nh h 0.0000 + 1.0 1 h cp cp nh 0.0000 + 1.0 1 cp cp h nh 0.0000 + 1.0 1 h cp nh np 0.0000 + 1.0 1 h cp np nh 0.0000 + 1.0 1 nh cp h np 0.0000 + 1.0 1 cp nh np h* 0.0000 + 1.0 1 h* nh cp np 0.0000 + 1.0 1 cp nh h* np 0.0000 + 1.0 1 cp cp op h 0.0000 + 1.0 1 h cp cp op 0.0000 + 1.0 1 cp cp h op 0.0000 + 1.0 1 h cp op np 0.0000 + 1.0 1 h cp np op 0.0000 + 1.0 1 np cp h op 0.0000 + 1.0 1 cp cp sp h 0.0000 + 1.0 1 h cp cp sp 0.0000 + 1.0 1 cp cp h sp 0.0000 + 1.0 1 h cp sp np 0.0000 + 1.0 1 h cp np sp 0.0000 + 1.0 1 np cp h sp 0.0000 + 1.0 1 h cp nh nh 0.0000 + 1.0 1 nh cp h nh 0.0000 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 h c cp h 3.0118 + 1.0 1 cp c h h 2.3794 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp nn cp 0.0000 + 1.0 1 h* nn cp h* -10.3104 + 1.0 1 cp nn h* h* -7.6640 + 1.0 1 nn cp np np 0.0000 + 1.0 1 np cp nn np 0.0000 + 1.0 1 h+ n+ h+ h+ -1.9852 + 1.0 1 h+ n+ c h+ -3.6257 + 1.0 1 c n+ h+ h+ -2.0310 + 1.0 1 c c n+ h 7.0292 + 1.0 1 h c c n+ 6.0274 + 1.0 1 h c n+ h 7.3365 + 1.0 1 c c h n+ 4.2440 + 1.0 1 h c h n+ 3.5475 + 1.0 1 c c n+ c -4.2781 + 1.0 1 c c c n+ -6.4251 + 1.0 1 c n+ c h+ -1.9692 + 1.0 1 c n+ h+ c -3.8350 + 1.0 1 c n+ c c -1.5155 + 1.0 1 c- c h h 2.7254 + 1.0 1 h c c- h -1.8086 + 1.0 1 o- c- c o- 0.0000 + 1.0 1 c c- o- o- 0.0000 + 1.0 1 c- c c h -1.0033 + 1.0 1 c c c- h -0.0414 + 1.0 1 c c h c- 2.4594 + 1.0 1 c c c c- -7.2391 + 1.0 1 c c c- c -13.2630 + 1.0 1 h c- o- o- 0.0000 + 1.0 1 o- c- h o- 0.0000 + 1.0 1 h* nr c+ h* 0.0000 + 1.0 1 c+ nr h* h* 0.0000 + 1.0 1 nr c+ nr nr 0.0000 + 1.1 1 h* nr cr h* 0.0000 + 1.1 1 cr nr h* h* 0.0000 + 1.1 1 n= cr nr nr 0.0000 + 1.1 1 nr cr n= nr 0.0000 + 1.0 1 h c c nr 1.0909 + 1.0 1 c c nr h -1.3055 + 1.0 1 c c h nr 2.7533 + 1.0 1 h c nr h -2.9474 + 1.0 1 h c h nr 1.7680 + 1.0 1 c+ nr c h* 0.0000 + 1.0 1 c nr c+ h* 0.0000 + 1.0 1 c nr h* c+ 0.0000 + 1.1 1 h c c n= 1.0909 + 1.1 1 c c n= h -1.3055 + 1.1 1 c c h n= 2.7533 + 1.1 1 h c n= h -2.9474 + 1.1 1 h c h n= 1.7680 + 1.3 1 c' c n+ h 3.0270 + 1.3 1 c' c h n+ -1.6511 + 1.3 1 h c c' n+ 0.0575 + 1.3 1 cp c c h -1.8202 + 1.3 1 c c h cp 1.0827 + 1.3 1 c c cp h 2.0403 + 1.3 1 np cp c cp 0.0000 + 1.3 1 c cp cp np 0.0000 + 1.3 1 c cp np cp 0.0000 + 1.3 1 c- c n h 3.0270 + 1.3 1 c- c h n -1.6511 + 1.3 1 c c n c- 3.9738 + 1.3 1 h c c- n 0.0575 + 1.3 1 c c c- n 5.6826 + 1.3 1 c- c c n -0.8489 + 1.3 1 c c n+ c' 3.9738 + 1.3 1 c' c c n+ -0.8489 + 1.3 1 c c c' n+ 5.6826 + +#bond-bond_1_3 cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J I' J' K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 cp cp cp cp -73.6169 + 1.0 1 cp cp cp h -6.2741 + 1.0 1 h cp cp h -1.7077 + 1.0 1 cp cp np cp -114.6133 + 1.0 1 h cp np cp 0.7474 + 1.0 1 cp cp cp np -114.6133 + 1.0 1 h cp cp np 0.7474 + 1.0 1 np cp np cp -133.9418 + 1.0 1 np cp cp np -133.9418 + 1.0 1 cp np np cp -133.9418 + 1.0 1 cp cp np np -149.4151 + 1.0 1 h cp np np -3.4334 + 1.0 1 cp cp nh h* -23.4360 + 1.1 1 cp cp nh hi -23.4360 + 1.0 1 h cp nh h* -1.9118 + 1.1 1 h cp nh hi -1.9118 + 1.0 1 cp cp nh cp -40.3954 + 1.0 1 h cp nh cp -6.2449 + 1.0 1 cp cp cp nh -40.3954 + 1.0 1 h cp cp nh -6.2449 + 1.0 1 np cp nh cp -54.0505 + 1.0 1 np cp nh h* -33.0647 + 1.1 1 np cp nh hi -33.0647 + 1.0 1 nh cp np cp -54.0505 + 1.0 1 nh cp cp np -54.0505 + 1.0 1 cp nh np cp -54.0505 + 1.0 1 h* nh np cp -33.0647 + 1.1 1 hi nh np cp -33.0647 + 1.0 1 cp cp nh np -66.7435 + 1.0 1 h cp nh np -1.3024 + 1.0 1 cp cp np nh -66.7435 + 1.0 1 h cp np nh -1.3024 + 1.0 1 cp cp op cp -73.8410 + 1.0 1 h cp op cp -1.7133 + 1.0 1 cp cp cp op -73.8410 + 1.0 1 h cp cp op -1.7133 + 1.0 1 np cp op cp -114.6594 + 1.0 1 op cp np cp -114.6594 + 1.0 1 np cp cp op -114.6594 + 1.0 1 op cp np np -101.5242 + 1.0 1 cp cp sp cp -54.3603 + 1.0 1 h cp sp cp 0.5491 + 1.0 1 cp cp cp sp -54.3603 + 1.0 1 h cp cp sp 0.5491 + 1.0 1 np cp sp cp -87.1462 + 1.0 1 sp cp np cp -87.1462 + 1.0 1 np cp cp sp -87.1462 + 1.0 1 sp cp np np -89.5542 + 1.0 1 nh cp nh cp -71.6221 + 1.0 1 nh cp nh h* -16.8062 + 1.1 1 nh cp nh hi -16.8062 + 1.0 1 nh cp cp nh -71.6221 + 1.0 1 cp cp cp o -2.2436 + 1.0 1 h cp cp o 2.0517 + 1.0 1 cp cp o h* 1.1590 + 1.0 1 c cp cp cp 2.5085 + 1.0 1 c cp cp h 0.8743 + 1.0 1 h c cp cp -3.4826 + 1.0 1 cp cp cp nn -9.7999 + 1.0 1 h cp cp nn -1.0746 + 1.0 1 cp cp nn h* 4.2366 + 1.0 1 nn cp np cp 6.4383 + 1.0 1 np cp nn h* -5.1852 + + + + +#quadratic_bond cff91_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 2 c3m_ c3m_ 1.5100 322.7158 + 2.0 2 c3m_ c4m_ 1.5260 322.7158 + 2.0 2 c3m_ c_ 1.5260 322.7158 + 2.0 2 c3m_ c'_ 1.5200 283.0924 + 2.0 2 c3m_ cp_ 1.5100 283.0924 + 2.0 2 c3m_ c=_ 1.5000 322.8000 + 2.0 3 c3m_ c=_1 1.5000 322.8000 + 2.0 3 c3m_ c=_2 1.5000 322.8000 + 2.0 3 c3m_ c=_3 1.5000 322.8000 + 2.0 2 c3m_ ct_ 1.4000 340.0000 + 2.0 6 c3m_ ct2_ 1.4000 340.0000 + 2.0 2 c3m_ na_ 1.4700 356.5988 + 2.0 2 c3m_ n3m_ 1.4850 356.5988 + 2.0 2 c3m_ n4m_ 1.4700 356.5988 + 2.0 2 c3m_ n_ 1.4600 377.5752 + 2.0 2 c3m_ np_ 1.4750 336.8000 + 2.0 2 c3m_ n=_ 1.4750 336.8000 + 2.0 3 c3m_ n=_1 1.4750 336.8000 + 2.0 3 c3m_ n=_2 1.4750 336.8000 + 2.0 3 c3m_ n=_3 1.4750 336.8000 + 2.0 2 c3m_ n+_ 1.4620 270.8836 + 2.0 2 c3m_ o_ 1.4250 273.2000 + 2.0 2 c3m_ o'_ 1.3800 318.9484 + 2.0 2 c3m_ o3e_ 1.4340 273.2000 + 2.0 2 c3m_ o4e_ 1.4250 273.2000 + 2.0 2 c3m_ op_ 1.3800 346.5484 + 2.0 2 c3m_ s_ 1.8000 228.0000 + 2.0 2 c3m_ sp_ 1.7700 242.5324 + 2.0 2 c3m_ s'_ 1.7700 257.3324 + 2.0 2 c3m_ s3e_ 1.8000 228.0000 + 2.0 2 c3m_ s4e_ 1.8000 228.0000 + 2.0 2 c3m_ h_ 1.1050 340.6175 + 2.0 2 c3m_ p_ 1.7500 249.1344 + 2.0 2 c3m_ f_ 1.3630 496.0000 + 2.0 2 c3m_ cl_ 1.7610 314.0000 + 2.0 2 c3m_ br_ 1.9200 223.6000 + 2.0 2 c3m_ si_ 1.8090 238.0000 + 2.0 2 c3m_ i_ 2.1200 200.0000 + 2.0 2 c4m_ c4m_ 1.5520 322.7158 + 2.0 2 c4m_ c_ 1.5260 322.7158 + 2.0 2 c4m_ c'_ 1.5200 283.0924 + 2.0 2 c4m_ cp_ 1.5100 283.0924 + 2.0 2 c4m_ c=_ 1.5000 322.8000 + 2.0 3 c4m_ c=_1 1.5000 322.8000 + 2.0 3 c4m_ c=_2 1.5000 322.8000 + 2.0 3 c4m_ c=_3 1.5000 322.8000 + 2.0 2 c4m_ ct_ 1.4000 340.0000 + 2.0 6 c4m_ ct2_ 1.4000 340.0000 + 2.0 2 c4m_ na_ 1.4700 356.5988 + 2.0 2 c4m_ n3m_ 1.4700 356.5988 + 2.0 2 c4m_ n4m_ 1.4670 356.5988 + 2.0 2 c4m_ n_ 1.4600 377.5752 + 2.0 2 c4m_ np_ 1.4750 336.8000 + 2.0 2 c4m_ n=_ 1.4750 336.8000 + 2.0 3 c4m_ n=_1 1.4750 336.8000 + 2.0 3 c4m_ n=_2 1.4750 336.8000 + 2.0 3 c4m_ n=_3 1.4750 336.8000 + 2.0 2 c4m_ n+_ 1.4620 270.8836 + 2.0 2 c4m_ o_ 1.4250 273.2000 + 2.0 2 c4m_ o'_ 1.3800 318.9484 + 2.0 2 c4m_ o3e_ 1.4250 273.2000 + 2.0 2 c4m_ o4e_ 1.4462 273.2000 + 2.0 2 c4m_ op_ 1.3800 346.5484 + 2.0 2 c4m_ s_ 1.8000 228.0000 + 2.0 2 c4m_ sp_ 1.7700 242.5324 + 2.0 2 c4m_ s'_ 1.7700 257.3324 + 2.0 2 c4m_ s3e_ 1.8000 228.0000 + 2.0 2 c4m_ s4e_ 1.8470 228.0000 + 2.0 2 c4m_ h_ 1.1050 340.6175 + 2.0 2 c4m_ p_ 1.7500 249.1344 + 2.0 2 c4m_ f_ 1.3630 496.0000 + 2.0 2 c4m_ cl_ 1.7610 314.0000 + 2.0 2 c4m_ br_ 1.9200 223.6000 + 2.0 2 c4m_ si_ 1.8090 238.0000 + 2.0 2 c4m_ i_ 2.1200 200.0000 + 2.0 2 c_ n3m_ 1.4700 356.5988 + 2.0 2 c_ n4m_ 1.4700 356.5988 + 2.0 2 c'_ n3m_ 1.4460 272.0000 + 2.0 2 c'_ n4m_ 1.4000 332.0000 + 2.0 2 c'_ s3e_ 1.7700 175.0035 + 2.0 2 c'_ s4e_ 1.7700 175.0035 + 2.0 2 cp_ n3m_ 1.4200 280.0000 + 2.0 2 cp_ n4m_ 1.4200 280.0000 + 2.0 2 cp_ s3e 1.7300 228.0000 + 2.0 2 cp_ s4e 1.7300 228.0000 + 2.0 2 c=_ n3m_ 1.4370 273.7168 + 2.0 2 c=_ n4m_ 1.4370 273.7168 + 2.0 3 c=_1 n3m_ 1.4370 273.7168 + 2.0 3 c=_1 n4m_ 1.4370 273.7168 + 2.0 3 c=_2 n3m_ 1.4370 273.7168 + 2.0 3 c=_2 n4m_ 1.4370 273.7168 + 2.0 3 c=_3 n3m_ 1.4370 273.7168 + 2.0 3 c=_3 n4m_ 1.4370 273.7168 + 2.0 2 c=_ s3e_ 1.7750 254.9440 + 2.0 2 c=_ s4e_ 1.7750 254.9440 + 2.0 3 c=_1 s3e_ 1.7750 254.9440 + 2.0 3 c=_1 s4e_ 1.7750 254.9440 + 2.0 3 c=_2 s3e_ 1.7750 254.9440 + 2.0 3 c=_2 s4e_ 1.7750 254.9440 + 2.0 3 c=_3 s3e_ 1.7750 254.9440 + 2.0 3 c=_3 s4e_ 1.7750 254.9440 + 2.0 2 ct_ n3m_ 1.3820 286.8096 + 2.0 6 ct2_ n3m_ 1.3820 286.8096 + 2.0 2 ct_ n4m_ 1.3820 286.8096 + 2.0 6 ct2_ n4m_ 1.3820 286.8096 + 2.0 2 ct_ s3e_ 1.7200 271.4328 + 2.0 6 ct2_ s3e_ 1.7200 271.4328 + 2.0 2 ct_ s4e_ 1.7200 271.4328 + 2.0 6 ct2_ s4e_ 1.7200 271.4328 + 2.0 2 na_ n3m_ 1.3940 220.8000 + 2.0 2 na_ n4m_ 1.3940 220.8000 + 2.0 2 na_ s3e_ 1.7320 206.9404 + 2.0 2 na_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ n3m_ 1.3940 220.8000 + 2.0 2 n3m_ n4m_ 1.3940 220.8000 + 2.0 2 n3m_ n_ 1.3670 221.6968 + 2.0 2 n3m_ np_ 1.3670 274.4968 + 2.0 2 n3m_ n=_ 1.3670 274.4968 + 2.0 3 n3m_ n=_1 1.3670 274.4968 + 2.0 3 n3m_ n=_2 1.3670 274.4968 + 2.0 3 n3m_ n=_3 1.3670 274.4968 + 2.0 2 n3m_ n+_ 1.3940 211.1592 + 2.0 2 n3m_ o_ 1.3250 301.3500 + 2.0 2 n3m_ op_ 1.3120 274.1760 + 2.0 2 n3m_ o'_ 1.3120 246.5760 + 2.0 2 n3m_ s_ 1.7320 206.9404 + 2.0 2 n3m_ sp_ 1.7020 190.9752 + 2.0 2 n3m_ s'_ 1.7020 205.7752 + 2.0 2 n3m_ s3e_ 1.7320 206.9404 + 2.0 2 n3m_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ p_ 1.6820 210.5400 + 2.0 2 n3m_ h_ 1.0260 457.4592 + 2.0 2 n3m_ f_ 1.3520 200.9852 + 2.0 2 n3m_ cl_ 1.6890 226.4260 + 2.0 2 n3m_ br_ 1.8370 203.8340 + 2.0 2 n3m_ i_ 2.0230 184.0104 + 2.0 2 n3m_ si_ 1.7920 204.4236 + 2.0 2 n4m_ n4m_ 1.3940 220.8000 + 2.0 2 n4m_ n_ 1.3670 221.6968 + 2.0 2 n4m_ np_ 1.3670 274.4968 + 2.0 2 n4m_ n=_ 1.3670 274.4968 + 2.0 3 n4m_ n=_1 1.3670 274.4968 + 2.0 3 n4m_ n=_2 1.3670 274.4968 + 2.0 3 n4m_ n=_3 1.3670 274.4968 + 2.0 2 n4m_ n+_ 1.3940 211.1592 + 2.0 2 n4m_ o_ 1.3250 301.3500 + 2.0 2 n4m_ op_ 1.3120 274.1760 + 2.0 2 n4m_ o'_ 1.3120 246.5760 + 2.0 2 n4m_ s_ 1.7320 206.9404 + 2.0 2 n4m_ sp_ 1.7020 190.9752 + 2.0 2 n4m_ s'_ 1.7020 205.7752 + 2.0 2 n4m_ s3e_ 1.7320 206.9404 + 2.0 2 n4m_ s4e_ 1.7320 206.9404 + 2.0 2 n4m_ p_ 1.6820 210.5400 + 2.0 2 n4m_ h_ 1.0260 457.4592 + 2.0 2 n4m_ f_ 1.3520 200.9852 + 2.0 2 n4m_ cl_ 1.6890 226.4260 + 2.0 2 n4m_ br_ 1.8370 203.8340 + 2.0 2 n4m_ i_ 2.0230 184.0104 + 2.0 2 n4m_ si_ 1.7920 204.4236 + 2.0 2 n_ s3e_ 1.7050 210.6208 + 2.0 2 n_ s4e_ 1.7050 210.6208 + 2.0 2 np_ s3e_ 1.7050 263.4208 + 2.0 2 np_ s4e_ 1.7050 263.4208 + 2.0 2 n=_ s3e_ 1.7050 263.4208 + 2.0 2 n=_ s4e_ 1.7050 263.4208 + 2.0 3 n=_1 s3e_ 1.7050 263.4208 + 2.0 3 n=_1 s4e_ 1.7050 263.4208 + 2.0 3 n=_2 s3e_ 1.7050 263.4208 + 2.0 3 n=_2 s4e_ 1.7050 263.4208 + 2.0 3 n=_3 s3e_ 1.7050 263.4208 + 2.0 3 n=_3 s4e_ 1.7050 263.4208 + 2.0 2 o_ s3e_ 1.6930 288.0848 + 2.0 2 o_ s4e_ 1.6930 288.0848 + 2.0 2 op_ s3e_ 1.6800 266.7748 + 2.0 2 op_ s4e_ 1.6800 266.7748 + 2.0 2 o'_ s3e_ 1.6500 239.5744 + 2.0 2 o'_ s4e_ 1.6500 239.5744 + 2.0 2 s_ s3e_ 2.1000 160.0000 + 2.0 2 s_ s4e_ 2.1000 160.0000 + 2.0 2 sp_ s3e_ 2.0400 175.1260 + 2.0 2 sp_ s4e_ 2.0400 175.1260 + 2.0 2 s'_ s3e_ 2.0400 189.9260 + 2.0 2 s'_ s4e_ 2.0400 189.9260 + 2.0 2 s3e_ s3e_ 2.0000 180.0000 + 2.0 2 s3e_ s4e_ 2.0000 180.0000 + 2.0 2 s3e_ p_ 2.0200 186.8792 + 2.0 2 s3e_ h_ 1.3300 274.1288 + 2.0 2 s3e_ f_ 1.6900 204.8184 + 2.0 2 s3e_ cl_ 2.0270 212.0812 + 2.0 2 s3e_ br_ 2.1750 187.8836 + 2.0 2 s3e_ i_ 2.3610 167.7624 + 2.0 2 s3e_ si_ 2.1300 177.2928 + 2.0 2 s4e_ s4e_ 2.0000 180.0000 + 2.0 2 s4e_ p_ 2.0200 186.8792 + 2.0 2 s4e_ h_ 1.3300 274.1288 + 2.0 2 s4e_ f_ 1.6900 204.8184 + 2.0 2 s4e_ cl_ 2.0270 212.0812 + 2.0 2 s4e_ br_ 2.1750 187.8836 + 2.0 2 s4e_ i_ 2.3610 167.7624 + 2.0 2 s4e_ si_ 2.1300 177.2928 + 2.0 2 c_ c_ 1.5260 322.7158 + 2.0 2 c_ c'_ 1.5200 283.0924 + 2.0 2 c_ cp_ 1.5100 283.0924 + 2.0 2 c_ c=_ 1.5000 322.8000 + 2.0 3 c_ c=_1 1.5000 322.8000 + 2.0 3 c_ c=_2 1.5000 322.8000 + 2.0 3 c_ c=_3 1.5000 322.8000 + 2.0 2 c_ ct_ 1.4000 340.0000 + 2.0 6 c_ ct2_ 1.4000 340.0000 + 2.0 2 c_ na_ 1.4700 356.5988 + 2.0 2 c_ n_ 1.4600 377.5752 + 2.0 2 c_ np_ 1.4750 336.8000 + 2.0 2 c_ n=_ 1.4750 336.8000 + 2.0 3 c_ n=_1 1.4750 336.8000 + 2.0 3 c_ n=_2 1.4750 336.8000 + 2.0 3 c_ n=_3 1.4750 336.8000 + 2.0 2 c_ n+_ 1.4620 270.8836 + 2.0 2 c_ o_ 1.4250 273.2000 + 2.0 2 c_ op_ 1.3800 346.5484 + 2.0 2 c_ o'_ 1.3800 318.9484 + 2.0 2 c_ s_ 1.8000 228.0000 + 2.0 2 c_ sp_ 1.7700 242.5324 + 2.0 2 c_ s'_ 1.7700 257.3324 + 2.0 2 c_ h_ 1.1050 340.6175 + 2.0 2 c_ p_ 1.7500 249.1344 + 2.0 2 c_ f_ 1.3630 496.0000 + 2.0 2 c_ cl_ 1.7610 314.0000 + 2.0 2 c_ br_ 1.9200 223.6000 + 2.0 2 c_ si_ 1.8090 238.0000 + 2.0 2 c_ i_ 2.1200 200.0000 + 2.0 2 c'_ c'_ 1.5000 266.4000 + 2.0 2 c'_ cp_ 1.5000 284.3316 + 2.0 2 c'_ c=_ 1.5000 322.8000 + 2.0 3 c'_ c=_1 1.5000 322.8000 + 2.0 3 c'_ c=_2 1.5000 322.8000 + 2.0 3 c'_ c=_3 1.5000 322.8000 + 2.0 2 c'_ ct_ 1.4200 311.1492 + 2.0 6 c'_ ct2_ 1.4200 311.1492 + 2.0 2 c'_ n_ 1.3600 388.0000 + 2.0 2 c'_ n=_ 1.4050 296.2996 + 2.0 3 c'_ n=_1 1.4050 296.2996 + 2.0 3 c'_ n=_2 1.4050 296.2996 + 2.0 3 c'_ n=_3 1.4050 296.2996 + 2.0 2 c'_ np_ 1.4050 296.2996 + 2.0 2 c'_ o_ 1.3400 400.0000 + 2.0 2 c'_ o'_ 1.2200 615.3220 + 2.0 2 c'_ o-_ 1.2500 572.8860 + 2.0 2 c'_ op_ 1.3500 294.1008 + 2.0 2 c'_ s_ 1.7700 175.0035 + 2.0 2 c'_ s'_ 1.6110 510.2775 + 2.0 2 c'_ s-_ 1.6800 280.3060 + 2.0 2 c'_ sp_ 1.7400 215.3532 + 2.0 2 c'_ h_ 1.1050 340.6175 + 2.0 2 c'_ p_ 1.7200 241.3820 + 2.0 2 c'_ f_ 1.3900 217.7092 + 2.0 2 c'_ cl_ 1.7270 249.8588 + 2.0 2 c'_ br_ 1.8750 228.2808 + 2.0 2 c'_ si_ 1.8300 239.3552 + 2.0 2 c'_ i_ 2.0610 208.6024 + 2.0 2 cp_ cp_ 1.3900 480.0000 + 2.0 2 cp_ c=_ 1.5000 322.8000 + 2.0 3 cp_ c=_1 1.5000 322.8000 + 2.0 3 cp_ c=_2 1.5000 322.8000 + 2.0 3 cp_ c=_3 1.5000 322.8000 + 2.0 2 cp_ ct_ 1.4000 321.6716 + 2.0 6 cp_ ct2_ 1.4000 321.6716 + 2.0 2 cp_ na_ 1.4120 257.7752 + 2.0 2 cp_ n_ 1.4200 280.0000 + 2.0 2 cp_ n=_ 1.3850 316.0380 + 2.0 3 cp_ n=_1 1.3850 316.0380 + 2.0 3 cp_ n=_2 1.3850 316.0380 + 2.0 3 cp_ n=_3 1.3850 316.0380 + 2.0 2 cp_ np_ 1.3500 440.0000 + 2.0 2 cp_ n+_ 1.4120 251.3344 + 2.0 2 cp_ o_ 1.3700 384.0000 + 2.0 2 cp_ o'_ 1.3300 297.4852 + 2.0 2 cp_ op_ 1.3700 420.0000 + 2.0 2 cp_ s_ 1.7300 228.0000 + 2.0 2 cp_ s'_ 1.7200 239.8024 + 2.0 2 cp_ sp_ 1.7106 320.0000 + 2.0 2 cp_ h_ 1.0800 363.4164 + 2.0 2 cp_ p_ 1.7000 235.0428 + 2.0 2 cp_ f_ 1.3630 496.0000 + 2.0 2 cp_ cl_ 1.7610 314.0000 + 2.0 2 cp_ br_ 1.9200 223.6000 + 2.0 2 cp_ i_ 2.0410 217.4512 + 2.0 2 cp_ si_ 1.8100 225.1676 + 2.0 2 ci_ ci_ 1.3900 280.0000 + 2.0 2 ci_ ni_ 1.3800 320.0000 + 2.0 2 ci_ h_ 1.0800 363.4164 + 2.0 2 c=_ c=_ 1.3300 655.2000 + 2.0 3 c=_3 c=_3 1.3300 655.2000 + 2.0 3 c=_1 c=_3 1.3300 655.2000 + 2.0 3 c=_2 c=_2 1.4100 480.0000 + 2.0 3 c=_1 c=_2 1.4800 320.0000 + 2.0 3 c=_1 c=_1 1.4800 320.0000 + 2.0 3 c=_2 c=_3 1.4800 320.0000 + 2.0 2 c=_ ct_ 1.4250 337.6424 + 2.0 6 c=_ ct2_ 1.3300 655.2000 + 2.0 2 c=_ na_ 1.4370 273.7168 + 2.0 2 c=_ n_ 1.4100 279.0740 + 2.0 3 c=_1 ct_ 1.4250 337.6424 + 2.0 3 c=_1 ct2_ 1.4250 337.6424 + 2.0 3 c=_1 na_ 1.4370 273.7168 + 2.0 3 c=_1 n_ 1.4100 279.0740 + 2.0 3 c=_2 ct_ 1.4250 337.6424 + 2.0 3 c=_2 ct2_ 1.3300 655.2000 + 2.0 3 c=_2 na_ 1.4370 273.7168 + 2.0 3 c=_2 n_ 1.4100 279.0740 + 2.0 3 c=_3 ct_ 1.4250 337.6424 + 2.0 3 c=_3 ct2_ 1.3300 655.2000 + 2.0 3 c=_3 na_ 1.4370 273.7168 + 2.0 3 c=_3 n_ 1.4100 279.0740 + 2.0 2 c=_ n=_ 1.2600 560.0000 + 2.0 3 c=_3 n=_3 1.2600 560.0000 + 2.0 3 c=_1 n=_3 1.2600 560.0000 + 2.0 3 c=_3 n=_1 1.2600 560.0000 + 2.0 3 c=_2 n=_2 1.3430 493.5268 + 2.0 3 c=_1 n=_2 1.4100 331.8740 + 2.0 3 c=_2 n=_1 1.4100 331.8740 + 2.0 3 c=_1 n=_1 1.4100 331.8740 + 2.0 3 c=_3 n=_2 1.4100 331.8740 + 2.0 3 c=_2 n=_3 1.4100 331.8740 + 2.0 2 c=_ np_ 1.4100 331.8740 + 2.0 2 c=_ o_ 1.3680 355.1988 + 2.0 2 c=_ op_ 1.3550 340.5116 + 2.0 2 c=_ o'_ 1.3550 312.9116 + 2.0 2 c=_ h_ 1.0900 361.6000 + 2.0 2 c=_ p_ 1.7250 250.9988 + 2.0 2 c=_ s_ 1.7750 254.9440 + 2.0 2 c=_ sp_ 1.7450 240.9880 + 2.0 2 c=_ s'_ 1.7450 255.7880 + 2.0 2 c=_ f_ 1.3950 285.1320 + 2.0 2 c=_ cl_ 1.7320 278.5132 + 2.0 2 c=_ br_ 1.8800 253.7008 + 2.0 2 c=_ i_ 2.0660 233.4432 + 2.0 2 c=_ si_ 1.8350 241.0424 + 2.0 3 c=_1 np_ 1.4100 331.8740 + 2.0 3 c=_1 o_ 1.3680 355.1988 + 2.0 3 c=_1 op_ 1.3550 340.5116 + 2.0 3 c=_1 o'_ 1.3550 312.9116 + 2.0 3 c=_1 h_ 1.0900 361.6000 + 2.0 3 c=_1 p_ 1.7250 250.9988 + 2.0 3 c=_1 s_ 1.7750 254.9440 + 2.0 3 c=_1 sp_ 1.7450 240.9880 + 2.0 3 c=_1 s'_ 1.7450 255.7880 + 2.0 3 c=_1 f_ 1.3950 285.1320 + 2.0 3 c=_1 cl_ 1.7320 278.5132 + 2.0 3 c=_1 br_ 1.8800 253.7008 + 2.0 3 c=_1 i_ 2.0660 233.4432 + 2.0 3 c=_1 si_ 1.8350 241.0424 + 2.0 3 c=_2 np_ 1.4100 331.8740 + 2.0 3 c=_2 o_ 1.3680 355.1988 + 2.0 3 c=_2 op_ 1.3550 340.5116 + 2.0 3 c=_2 o'_ 1.3550 312.9116 + 2.0 3 c=_2 h_ 1.0900 361.6000 + 2.0 3 c=_2 p_ 1.7250 250.9988 + 2.0 3 c=_2 s_ 1.7750 254.9440 + 2.0 3 c=_2 sp_ 1.7450 240.9880 + 2.0 3 c=_2 s'_ 1.7450 255.7880 + 2.0 3 c=_2 f_ 1.3950 285.1320 + 2.0 3 c=_2 cl_ 1.7320 278.5132 + 2.0 3 c=_2 br_ 1.8800 253.7008 + 2.0 3 c=_2 i_ 2.0660 233.4432 + 2.0 3 c=_2 si_ 1.8350 241.0424 + 2.0 3 c=_3 np_ 1.4100 331.8740 + 2.0 3 c=_3 o_ 1.3680 355.1988 + 2.0 3 c=_3 op_ 1.3550 340.5116 + 2.0 3 c=_3 o'_ 1.3550 312.9116 + 2.0 3 c=_3 h_ 1.0900 361.6000 + 2.0 3 c=_3 p_ 1.7250 250.9988 + 2.0 3 c=_3 s_ 1.7750 254.9440 + 2.0 3 c=_3 sp_ 1.7450 240.9880 + 2.0 3 c=_3 s'_ 1.7450 255.7880 + 2.0 3 c=_3 f_ 1.3950 285.1320 + 2.0 3 c=_3 cl_ 1.7320 278.5132 + 2.0 3 c=_3 br_ 1.8800 253.7008 + 2.0 3 c=_3 i_ 2.0660 233.4432 + 2.0 3 c=_3 si_ 1.8350 241.0424 + 2.0 2 cr_ n=_ 1.2600 560.0000 + 2.0 3 cr_ n=_1 1.2600 560.0000 + 2.0 3 cr_ n=_2 1.2600 560.0000 + 2.0 3 cr_ n=_3 1.2600 560.0000 + 2.0 2 cr_ n_ 1.3200 388.0000 + 2.0 2 ct_ ct_ 1.2040 800.0000 + 2.0 2 ct_ nt_ 1.1580 880.0000 + 2.0 2 ct_ na_ 1.3820 286.8096 + 2.0 2 ct_ n_ 1.3550 289.4448 + 2.0 2 ct_ n=_ 1.3550 342.2448 + 2.0 3 ct_ n=_1 1.3550 342.2448 + 2.0 3 ct_ n=_2 1.3550 342.2448 + 2.0 3 ct_ n=_3 1.3550 342.2448 + 2.0 2 ct_ n+_ 1.3820 278.3768 + 2.0 2 ct_ o_ 1.3130 367.8164 + 2.0 2 ct_ s_ 1.7200 271.4328 + 2.0 2 ct_ op_ 1.3000 346.4680 + 2.0 2 ct_ o'_ 1.3000 318.8680 + 2.0 2 ct_ sp_ 1.6900 256.0344 + 2.0 2 ct_ s'_ 1.6900 270.8344 + 2.0 2 ct_ p_ 1.6700 273.4668 + 2.0 2 ct_ h_ 1.0530 316.9016 + 2.0 2 ct_ f_ 1.3400 278.3932 + 2.0 2 ct_ cl_ 1.6770 292.1952 + 2.0 2 ct_ br_ 1.8250 268.8528 + 2.0 2 ct_ i_ 2.0110 248.9268 + 2.0 2 ct_ si_ 1.7800 267.2964 + 2.0 6 ct2_ ct2_ 1.2040 800.0000 + 2.0 6 ct2_ nt_ 1.1580 880.0000 + 2.0 6 ct2_ na_ 1.3820 286.8096 + 2.0 6 ct2_ n_ 1.3550 289.4448 + 2.0 6 ct2_ n=_ 1.2600 560.0000 + 2.0 6 ct2_ n=_1 1.3550 342.2448 + 2.0 6 ct2_ n=_2 1.2600 560.0000 + 2.0 6 ct2_ n=_3 1.2600 560.0000 + 2.0 6 ct2_ n+_ 1.3820 278.3768 + 2.0 6 ct2_ o_ 1.3130 367.8164 + 2.0 6 ct2_ s_ 1.7200 271.4328 + 2.0 6 ct2_ op_ 1.3000 346.4680 + 2.0 6 ct2_ o'_ 1.1600 615.3220 + 2.0 6 ct2_ sp_ 1.6900 256.0344 + 2.0 6 ct2_ s'_ 1.6000 510.2775 + 2.0 6 ct2_ p_ 1.6700 273.4668 + 2.0 6 ct2_ h_ 1.0530 316.9016 + 2.0 6 ct2_ f_ 1.3400 278.3932 + 2.0 6 ct2_ cl_ 1.6770 292.1952 + 2.0 6 ct2_ br_ 1.8250 268.8528 + 2.0 6 ct2_ i_ 2.0110 248.9268 + 2.0 6 ct2_ si_ 1.7800 267.2964 + 2.0 2 na_ na_ 1.3940 220.8000 + 2.0 2 na_ n_ 1.3670 221.6968 + 2.0 2 na_ np_ 1.3670 274.4968 + 2.0 2 na_ n=_ 1.3670 274.4968 + 2.0 3 na_ n=_1 1.3670 274.4968 + 2.0 3 na_ n=_2 1.3670 274.4968 + 2.0 3 na_ n=_3 1.3670 274.4968 + 2.0 2 na_ n+_ 1.3940 211.1592 + 2.0 2 na_ o_ 1.3250 301.3500 + 2.0 2 na_ s_ 1.7320 206.9404 + 2.0 2 na_ op_ 1.3120 274.1760 + 2.0 2 na_ o'_ 1.3120 246.5760 + 2.0 2 na_ sp_ 1.7020 190.9752 + 2.0 2 na_ s'_ 1.7020 205.7752 + 2.0 2 na_ p_ 1.6820 210.5400 + 2.0 2 na_ h_ 1.0260 457.4592 + 2.0 2 na_ f_ 1.3520 200.9852 + 2.0 2 na_ cl_ 1.6890 226.4260 + 2.0 2 na_ br_ 1.8370 203.8340 + 2.0 2 na_ i_ 2.0230 184.0104 + 2.0 2 na_ si_ 1.7920 204.4236 + 2.0 2 n_ n_ 1.3400 220.0000 + 2.0 2 n_ np_ 1.3400 272.8000 + 2.0 2 n_ n=_ 1.3400 272.8000 + 2.0 3 n_ n=_1 1.3400 272.8000 + 2.0 3 n_ n=_2 1.3400 272.8000 + 2.0 3 n_ n=_3 1.3400 272.8000 + 2.0 2 n_ n+_ 1.3670 210.6360 + 2.0 2 n_ o_ 1.2980 301.2632 + 2.0 2 n_ s_ 1.7050 210.6208 + 2.0 2 n_ op_ 1.2850 267.1080 + 2.0 2 n_ o'_ 1.2850 239.5080 + 2.0 2 n_ sp_ 1.6750 193.4844 + 2.0 2 n_ s'_ 1.6750 208.2844 + 2.0 2 n_ p_ 1.6550 219.9524 + 2.0 2 n_ h_ 1.0260 483.4512 + 2.0 2 n_ f_ 1.3250 189.3856 + 2.0 2 n_ cl_ 1.6620 227.5604 + 2.0 2 n_ br_ 1.8100 206.3980 + 2.0 2 n_ i_ 1.9960 186.6972 + 2.0 2 n_ si_ 1.7650 216.8064 + 2.0 2 np_ np_ 1.3400 408.0000 + 2.0 2 np_ n=_ 1.3400 325.6000 + 2.0 3 np_ n=_1 1.3400 325.6000 + 2.0 3 np_ n=_2 1.3400 325.6000 + 2.0 3 np_ n=_3 1.3400 325.6000 + 2.0 2 np_ n+_ 1.3670 263.4360 + 2.0 2 np_ o_ 1.2980 354.0632 + 2.0 2 np_ o'_ 1.2850 292.3080 + 2.0 2 np_ o-_ 1.2850 319.9080 + 2.0 2 np_ op_ 1.2850 319.9080 + 2.0 2 np_ s_ 1.7050 263.4208 + 2.0 2 np_ s'_ 1.6750 261.0844 + 2.0 2 np_ sp_ 1.6750 246.2844 + 2.0 2 np_ p_ 1.6550 272.7524 + 2.0 2 np_ h_ 1.0260 483.4512 + 2.0 2 np_ f_ 1.3250 242.1856 + 2.0 2 np_ cl_ 1.6620 280.3604 + 2.0 2 np_ br_ 1.8100 259.1980 + 2.0 2 np_ i_ 1.9960 239.4972 + 2.0 2 np_ si_ 1.7650 269.6064 + 2.0 2 n=_ n=_ 1.2100 651.2000 + 2.0 3 n=_3 n=_3 1.2100 651.2000 + 2.0 3 n=_1 n=_3 1.2100 651.2000 + 2.0 3 n=_2 n=_2 1.2760 488.0000 + 2.0 3 n=_1 n=_2 1.3400 325.6000 + 2.0 3 n=_1 n=_1 1.3400 325.6000 + 2.0 2 n=_2 n=_3 1.3400 325.6000 + 2.0 2 n=_ n+_ 1.3670 263.4360 + 2.0 2 n=_ o_ 1.2980 354.0632 + 2.0 3 n=_1 n+_ 1.3670 263.4360 + 2.0 3 n=_1 o_ 1.2980 354.0632 + 2.0 3 n=_2 n+_ 1.3670 263.4360 + 2.0 3 n=_2 o_ 1.2980 354.0632 + 2.0 3 n=_3 n+_ 1.3670 263.4360 + 2.0 3 n=_3 o_ 1.2980 354.0632 + 2.0 2 n=_ o'_ 1.1600 575.8720 + 2.0 3 n=_1 o'_ 1.2850 292.3080 + 2.0 3 n=_2 o'_ 1.2225 434.0900 + 2.0 3 n=_3 o'_ 1.1600 575.8720 + 2.0 2 n=_ o-_ 1.2850 319.9080 + 2.0 3 n=_1 o-_ 1.2850 319.9080 + 2.0 3 n=_2 o-_ 1.2850 319.9080 + 2.0 3 n=_3 o-_ 1.2850 319.9080 + 2.0 2 n=_ op_ 1.2850 319.9080 + 2.0 3 n=_1 op_ 1.2850 319.9080 + 2.0 3 n=_2 op_ 1.2850 319.9080 + 2.0 3 n=_3 op_ 1.2850 319.9080 + 2.0 2 n=_ s_ 1.7050 263.4208 + 2.0 3 n=_1 s_ 1.7050 263.4208 + 2.0 3 n=_2 s_ 1.7050 263.4208 + 2.0 2 n=_3 s_ 1.7050 263.4208 + 2.0 2 n=_ sp_ 1.6750 246.2844 + 2.0 3 n=_1 sp_ 1.6750 246.2844 + 2.0 3 n=_2 sp_ 1.6750 246.2844 + 2.0 2 n=_3 sp_ 1.6750 246.2844 + 2.0 2 n=_ s'_ 1.5900 489.2400 + 2.0 3 n=_1 s'_ 1.6750 261.0844 + 2.0 3 n=_2 s'_ 1.6325 375.1624 + 2.0 3 n=_3 s'_ 1.5900 489.2400 + 2.0 2 n=_ p_ 1.6550 272.7524 + 2.0 2 n=_ h_ 1.0380 551.2061 + 2.0 2 n=_ f_ 1.3250 242.1856 + 2.0 2 n=_ cl_ 1.6620 280.3604 + 2.0 2 n=_ br_ 1.8100 259.1980 + 2.0 2 n=_ i_ 1.9960 239.4972 + 2.0 2 n=_ si_ 1.7650 269.6064 + 2.0 3 n=_1 p_ 1.6550 272.7524 + 2.0 3 n=_1 h_ 1.0380 551.2061 + 2.0 3 n=_1 f_ 1.3250 242.1856 + 2.0 3 n=_1 cl_ 1.6620 280.3604 + 2.0 3 n=_1 br_ 1.8100 259.1980 + 2.0 3 n=_1 i_ 1.9960 239.4972 + 2.0 3 n=_1 si_ 1.7650 269.6064 + 2.0 3 n=_2 p_ 1.6550 272.7524 + 2.0 3 n=_2 h_ 1.0380 551.2061 + 2.0 3 n=_2 f_ 1.3250 242.1856 + 2.0 3 n=_2 cl_ 1.6620 280.3604 + 2.0 3 n=_2 br_ 1.8100 259.1980 + 2.0 3 n=_2 i_ 1.9960 239.4972 + 2.0 3 n=_2 si_ 1.7650 269.6064 + 2.0 3 n=_3 p_ 1.6550 272.7524 + 2.0 3 n=_3 h_ 1.0380 551.2061 + 2.0 3 n=_3 f_ 1.3250 242.1856 + 2.0 3 n=_3 cl_ 1.6620 280.3604 + 2.0 3 n=_3 br_ 1.8100 259.1980 + 2.0 3 n=_3 i_ 1.9960 239.4972 + 2.0 3 n=_3 si_ 1.7650 269.6064 + 2.0 2 n+_ n+_ 1.3940 193.5604 + 2.0 2 n+_ o_ 1.3250 291.0020 + 2.0 2 n+_ s_ 1.7320 200.1168 + 2.0 2 n+_ op_ 1.3120 261.7060 + 2.0 2 n+_ o'_ 1.3120 234.1060 + 2.0 2 n+_ sp_ 1.7020 183.2952 + 2.0 2 n+_ s'_ 1.7020 198.0952 + 2.0 2 n+_ p_ 1.6820 209.1536 + 2.0 2 n+_ h_ 1.0650 461.1848 + 2.0 2 n+_ f_ 1.3520 178.0372 + 2.0 2 n+_ cl_ 1.6890 217.7248 + 2.0 2 n+_ br_ 1.8370 196.5940 + 2.0 2 n+_ i_ 2.0230 177.2764 + 2.0 2 n+_ si_ 1.7920 206.9412 + 2.0 2 nz_ nz_ 1.0976 1632.4955 + 2.0 2 nt_ nt_ 1.0976 1632.4955 + 2.0 2 o_ o_ 1.2080 833.6868 + 2.0 2 o_ s_ 1.6930 288.0848 + 2.0 2 o_ op_ 1.2430 350.7720 + 2.0 2 o_ o'_ 1.2430 323.1720 + 2.0 2 o_ sp_ 1.6330 271.9584 + 2.0 2 o_ s'_ 1.6330 286.7584 + 2.0 2 o_ p_ 1.6100 245.2000 + 2.0 2 o_ si_ 1.6650 392.8000 + 2.0 2 o_ h_ 0.9600 493.8480 + 2.0 2 o_ f_ 1.4180 224.0000 + 2.0 2 o_ cl_ 1.6500 307.0632 + 2.0 2 o_ br_ 1.7980 284.7988 + 2.0 2 o_ i_ 1.9840 264.9868 + 2.0 2 o'_ o'_ 1.1100 484.8000 + 2.0 2 o'_ op_ 1.2300 272.4000 + 2.0 2 o'_ s_ 1.5900 360.4188 + 2.0 2 o'_ sp_ 1.5600 341.2736 + 2.0 2 o'_ s'_ 1.5400 421.5188 + 2.0 2 o'_ p_ 1.4800 524.0000 + 2.0 2 o'_ h_ 0.9830 458.4610 + 2.0 2 o'_ f_ 1.2700 204.0505 + 2.0 2 o'_ cl_ 1.6070 251.7939 + 2.0 2 o'_ br_ 1.7550 233.2954 + 2.0 2 o'_ i_ 1.9410 213.2317 + 2.0 2 o'_ si_ 1.6500 454.7464 + 2.0 2 op_ op_ 1.2300 300.0000 + 2.0 2 op_ s_ 1.6800 266.7748 + 2.0 2 op_ sp_ 1.6500 247.8440 + 2.0 2 op_ s'_ 1.6200 262.9744 + 2.0 2 op_ p_ 1.6300 286.0904 + 2.0 2 op_ h_ 0.9830 486.0610 + 2.0 2 op_ f_ 1.2700 231.6505 + 2.0 2 op_ cl_ 1.6070 279.3939 + 2.0 2 op_ br_ 1.7550 260.8954 + 2.0 2 op_ i_ 1.9410 240.8317 + 2.0 2 op_ si 1.5870 292.2400 + 2.0 2 o-_ p_ 1.4800 428.0000 + 2.0 2 s_ s_ 2.0547 180.0000 + 2.0 2 s_ sp_ 2.0400 175.1260 + 2.0 2 s_ s'_ 2.0400 189.9260 + 2.0 2 s_ p_ 2.0200 186.8792 + 2.0 2 s_ h_ 1.3300 274.1288 + 2.0 2 s_ f_ 1.6900 204.8184 + 2.0 2 s_ cl_ 2.0270 212.0812 + 2.0 2 s_ br_ 2.1750 187.8836 + 2.0 2 s_ i_ 2.3610 167.7624 + 2.0 2 s_ si_ 2.1300 177.2928 + 2.0 2 s'_ s'_ 1.9700 320.0000 + 2.0 2 s'_ p_ 1.9700 255.2524 + 2.0 2 s'_ h_ 1.3730 316.8138 + 2.0 2 s'_ f_ 1.6600 195.3021 + 2.0 2 s'_ cl_ 1.9970 211.1368 + 2.0 2 s'_ br_ 2.1450 187.6017 + 2.0 2 s'_ i_ 2.3310 167.6272 + 2.0 2 s'_ si_ 2.0800 247.5744 + 2.0 2 s-_ p_ 1.9800 210.9800 + 2.0 2 sp_ sp_ 2.0100 160.0000 + 2.0 2 sp_ s'_ 1.9900 240.0000 + 2.0 2 sp_ p_ 1.9900 175.1796 + 2.0 2 sp_ h_ 1.3730 236.5449 + 2.0 2 sp_ f_ 1.6600 180.5021 + 2.0 2 sp_ cl_ 1.9970 196.3368 + 2.0 2 sp_ br_ 2.1450 172.8017 + 2.0 2 sp_ i_ 2.3310 152.8272 + 2.0 2 sp_ si_ 2.1000 167.4260 + 2.0 2 p_ p_ 1.9700 176.0000 + 2.0 2 p_ h_ 1.4300 224.0000 + 2.0 2 p_ f_ 1.5400 230.3664 + 2.0 2 p_ cl_ 2.0430 208.8228 + 2.0 2 p_ br_ 2.1800 183.1472 + 2.0 2 p_ i_ 2.3110 162.7080 + 2.0 2 p_ si_ 1.9170 168.2072 + 2.0 2 h_ h_ 0.7461 398.7301 + 2.0 2 h_ f_ 1.0230 520.7304 + 2.0 2 h_ cl_ 1.3600 345.9024 + 2.0 2 h_ br_ 1.5080 314.1728 + 2.0 2 h_ i_ 1.6940 292.0432 + 2.0 2 h_ si_ 1.4630 288.3168 + 2.0 2 d_ d_ 0.7416 398.2392 + 2.0 2 f_ f_ 1.4170 259.0683 + 2.0 2 f_ cl_ 1.6470 207.1180 + 2.0 2 f_ br_ 1.7950 193.5000 + 2.0 2 f_ i_ 1.9810 174.1664 + 2.0 2 f_ si_ 1.5870 297.3400 + 2.0 2 cl_ cl_ 1.9880 236.5339 + 2.0 2 cl_ br_ 2.1320 209.1876 + 2.0 2 cl_ i_ 2.3180 189.3396 + 2.0 2 cl_ si_ 2.0870 207.9748 + 2.0 2 br_ br_ 2.2900 175.6329 + 2.0 2 br_ i_ 2.4660 165.6156 + 2.0 2 br_ si_ 2.2350 180.2320 + 2.0 2 i_ i_ 2.6620 123.2110 + 2.0 2 i_ si_ 2.4210 158.9664 + 2.0 2 si_ si_ 2.1900 144.0000 + +#quadratic_angle cff91_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 2 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 2 c_ c3m_ *7 109.5000 46.0000 + 2.0 2 n_ c3m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 n_ c3m_ c_ 112.0000 50.0000 + 2.0 2 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 2 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 2 o_ c3m_ *5 109.5000 70.0000 + 2.0 2 o'_ c3m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 2 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 2 s_ c3m_ *4 109.5000 62.0000 + 2.0 2 s'_ c3m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 2 h_ c3m_ *2 109.5000 44.0000 + 2.0 2 f_ c3m_ *3 107.8000 95.0000 + 2.0 2 f_ c3m_ h_ 107.1000 62.0000 + 2.0 2 si_ c3m_ *1 112.3000 34.6000 + 2.0 2 * c3m_ * 109.5000 60.0000 + 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 2 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 2 c_ c4m_ *7 109.5000 46.0000 + 2.0 2 n_ c4m_ *6 109.5000 50.0000 + 2.0 2 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 2 n_ c4m_ c_ 112.0000 50.0000 + 2.0 2 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 2 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 2 o_ c4m_ *5 109.5000 70.0000 + 2.0 2 o'_ c4m_ *5 109.5000 70.0000 + 2.0 2 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 2 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 2 s_ c4m_ *4 109.5000 62.0000 + 2.0 2 s'_ c4m_ *4 109.5000 62.0000 + 2.0 2 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 2 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 2 h_ c4m_ *2 109.5000 44.0000 + 2.0 2 f_ c4m_ *3 107.8000 95.0000 + 2.0 2 f_ c4m_ h_ 107.1000 62.0000 + 2.0 2 si_ c4m_ *1 112.3000 34.6000 + 2.0 2 * c4m_ * 109.5000 60.0000 + 2.0 2 c3m_ c_ *7 109.5000 46.0000 + 2.0 2 c4m_ c_ *7 109.5000 46.0000 + 2.0 2 n3m_ c_ *6 109.5000 50.0000 + 2.0 2 n4m_ c_ *6 109.5000 50.0000 + 2.0 2 n3m_ c_ c_ 114.0000 50.0000 + 2.0 2 n4m_ c_ c_ 114.0000 50.0000 + 2.0 2 n_ c_ c3m_ 114.0000 50.0000 + 2.0 2 n_ c_ c4m_ 114.0000 50.0000 + 2.0 2 s3m_ c_ *4 109.5000 62.0000 + 2.0 2 s4m_ c_ *4 109.5000 62.0000 + 2.0 2 c3m_ c'_ *9 120.0000 40.0000 + 2.0 2 c4m_ c'_ *9 120.0000 40.0000 + 2.0 2 n3m_ c'_ *8 120.0000 53.5000 + 2.0 2 n4m_ c'_ *8 120.0000 53.5000 + 2.0 2 s3e_ c'_ *5 120.0000 40.0000 + 2.0 2 s4e_ c'_ *5 120.0000 40.0000 + 2.0 2 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 2 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 2 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 2 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 2 c3m_ cp_ *7 120.0000 80.0000 + 2.0 2 c4m_ cp_ *7 120.0000 80.0000 + 2.0 2 n3m_ cp_ *6 120.0000 102.0000 + 2.0 2 n4m_ cp_ *6 120.0000 102.0000 + 2.0 2 s3e_ cp_ *4 120.0000 89.0000 + 2.0 2 s4e_ cp_ *4 120.0000 89.0000 + 2.0 2 c3m_ c=_ *7 120.0000 36.2000 + 2.0 2 c4m_ c=_ *7 120.0000 36.2000 + 2.0 2 n3m_ c=_ *6 120.0000 90.0000 + 2.0 2 n4m_ c=_ *6 120.0000 90.0000 + 2.0 2 s3e_ c=_ *4 120.0000 40.0000 + 2.0 2 s4e_ c=_ *4 120.0000 40.0000 + 2.0 2 c3m_ na_ *9 109.0000 80.0000 + 2.0 2 c4m_ na_ *9 109.0000 80.0000 + 2.0 2 n3m_ na_ *8 109.0000 80.0000 + 2.0 2 n4m_ na_ *8 109.0000 80.0000 + 2.0 2 s3e_ na_ *5 109.0000 80.0000 + 2.0 2 s4e_ na_ *5 109.0000 80.0000 + 2.0 2 c_ n3m_ *9 114.0000 80.0000 + 2.0 2 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 2 n_ n3m_ *8 109.0000 80.0000 + 2.0 2 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 2 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 2 o_ n3m_ *7 109.0000 80.0000 + 2.0 2 o'_ n3m_ *6 114.0000 80.0000 + 2.0 2 s_ n3m_ *5 109.0000 80.0000 + 2.0 2 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 2 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 2 s'_ n3m_ *4 114.0000 80.0000 + 2.0 2 h_ n3m_ *3 110.0000 41.6000 + 2.0 2 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 2 f_ n3m_ *2 109.0000 80.0000 + 2.0 2 si_ n3m_ *1 109.0000 41.6000 + 2.0 2 * n3m_ * 109.0000 80.0000 + 2.0 2 c_ n4m_ *9 110.0000 80.0000 + 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 2 n_ n4m_ *8 109.0000 80.0000 + 2.0 2 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 2 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 2 o_ n4m_ *7 109.0000 80.0000 + 2.0 2 o'_ n4m_ *6 114.0000 80.0000 + 2.0 2 s_ n4m_ *5 109.0000 80.0000 + 2.0 2 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 2 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 2 s'_ n4m_ *4 114.0000 80.0000 + 2.0 2 h_ n4m_ *3 110.0000 41.6000 + 2.0 2 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 2 f_ n4m_ *2 109.0000 80.0000 + 2.0 2 si_ n4m_ *1 109.0000 41.6000 + 2.0 2 * n4m_ * 109.0000 80.0000 + 2.0 2 c3m_ n_ *9 120.0000 50.0000 + 2.0 2 c4m_ n_ *9 120.0000 50.0000 + 2.0 2 s3e_ n_ *5 120.0000 50.0000 + 2.0 2 s4e_ n_ *5 120.0000 50.0000 + 2.0 2 c3m_ np_ *7 120.0000 75.0000 + 2.0 2 c4m_ np_ *7 120.0000 75.0000 + 2.0 2 s3e_ np_ *4 120.0000 75.0000 + 2.0 2 s4e_ np_ *4 120.0000 75.0000 + 2.0 2 c3m_ o_ *7 109.5000 60.0000 + 2.0 2 c4m_ o_ *7 109.5000 60.0000 + 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 2 n3m_ o_ *6 120.0000 72.0000 + 2.0 2 n4m_ o_ *6 120.0010 72.0000 + 2.0 2 s3e_ o_ *4 109.5000 60.0000 + 2.0 2 s4e_ o_ *4 109.5000 60.0000 + 2.0 2 * op_ * 108.0000 75.0000 + 2.0 2 si_ op_ *1 106.0000 27.5000 + 2.0 2 c3m_ s_ *7 99.0000 58.0000 + 2.0 2 c4m_ s_ *7 99.0000 58.0000 + 2.0 2 n3m_ s_ *6 113.1000 42.3000 + 2.0 2 n4m_ s_ *6 113.1000 42.3000 + 2.0 2 s3e_ s_ *4 103.5000 75.0000 + 2.0 2 s4e_ s_ *4 103.5000 75.0000 + 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 2 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 2 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 2 c_ s3e_ *7 99.0000 58.0000 + 2.0 2 n_ s3e_ *6 113.1000 42.3000 + 2.0 2 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 2 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 2 o_ s3e_ *5 113.1000 42.3000 + 2.0 2 o'_ s3e_ *5 113.1000 42.3000 + 2.0 2 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 2 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 2 s'_ s3e_ *4 109.5000 75.0000 + 2.0 2 s_ s3e_ *4 109.5000 75.0000 + 2.0 2 h_ s3e_ *2 112.0000 31.8000 + 2.0 2 f_ s3e_ *3 109.5000 75.0000 + 2.0 2 si_ s3e_ *1 109.5000 48.0000 + 2.0 2 * s3e_ * 109.5000 75.0000 + 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 2 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 2 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 2 c_ s4e_ *7 99.0000 58.0000 + 2.0 2 n_ s4e_ *6 113.1000 42.3000 + 2.0 2 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 2 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 2 o_ s4e_ *5 113.1000 42.3000 + 2.0 2 o'_ s4e_ *5 113.1000 42.3000 + 2.0 2 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 2 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 2 s'_ s4e_ *4 109.5000 75.0000 + 2.0 2 s_ s4e_ *4 109.5000 75.0000 + 2.0 2 h_ s4e_ *2 112.0000 31.8000 + 2.0 2 f_ s4e_ *3 109.5000 75.0000 + 2.0 2 si_ s4e_ *1 109.5000 48.0000 + 2.0 2 * s4e_ * 109.5000 75.0000 + 2.0 2 c3m_ sp_ *7 92.5670 126.5060 + 2.0 2 c4m_ sp_ *7 92.5670 126.5060 + 2.0 2 c3m_ p_ *9 109.5000 45.0000 + 2.0 2 c4m_ p_ *9 109.5000 45.0000 + 2.0 2 c3m_ si_ *7 113.5000 44.4000 + 2.0 2 c4m_ si_ *7 113.5000 44.4000 + 2.0 2 c_ c_ *7 109.5000 46.0000 + 2.0 2 n_ c_ *6 109.5000 50.0000 + 2.0 2 n_ c_ c_ 114.0000 50.0000 + 2.0 2 o_ c_ *5 109.5000 70.0000 + 2.0 2 s_ c_ *4 109.5000 62.0000 + 2.0 2 s'_ c_ *4 109.5000 62.0000 + 2.0 2 c_ c_ o_ 110.5000 46.0000 + 2.0 2 c_ c_ s_ 115.0000 46.0000 + 2.0 2 h_ c_ *2 109.5000 44.0000 + 2.0 2 f_ c_ *3 107.8000 95.0000 + 2.0 2 f_ c_ h_ 107.1000 62.0000 + 2.0 2 si_ c_ *1 112.3000 34.6000 + 2.0 2 * c_ * 109.5000 60.0000 + 2.0 2 c_ c'_ c_ 115.0000 40.0000 + 2.0 2 c_ c'_ *9 120.0000 40.0000 + 2.0 2 n_ c'_ *8 120.0000 53.5000 + 2.0 2 o_ c'_ *7 110.0000 122.0000 + 2.0 2 o'_ c'_ *6 120.0000 68.0000 + 2.0 2 s_ c'_ *5 120.0000 40.0000 + 2.0 2 s'_ c'_ *4 123.0000 80.0000 + 2.0 2 h_ c'_ *2 110.0000 55.0000 + 2.0 2 n_ c'_ n_ 120.0000 102.0000 + 2.0 2 n_ c'_ c_ 114.0000 82.0000 + 2.0 2 o'_ c'_ o_ 123.0000 145.0000 + 2.0 2 o'_ c'_ h_ 120.0000 55.0000 + 2.0 2 o'_ c'_ n_ 123.0000 145.0000 + 2.0 2 h_ c'_ h_ 117.0200 26.3900 + 2.0 2 f_ c'_ *3 120.0000 99.0000 + 2.0 2 si_ c'_ *1 120.0000 34.6000 + 2.0 2 * c'_ * 120.0000 65.0000 + 2.0 2 c_ cp_ *7 120.0000 80.0000 + 2.0 2 n_ cp_ *6 120.0000 102.0000 + 2.0 2 o_ cp_ *5 120.0000 60.0000 + 2.0 2 o'_ cp_ *5 120.0000 60.0000 + 2.0 2 s_ cp_ *4 120.0000 89.0000 + 2.0 2 s_ cp_ c_ 114.0000 89.0000 + 2.0 2 s'_ cp_ *4 120.0000 60.0000 + 2.0 2 h_ cp_ *2 120.0000 37.0000 + 2.0 2 f_ cp_ *3 120.0000 99.0000 + 2.0 2 si_ cp_ *1 120.0000 34.6000 + 2.0 2 * cp_ * 120.0000 65.0000 + 2.0 2 c_ c=_ *7 120.0000 36.2000 + 2.0 2 n_ c=_ *6 120.0000 90.0000 + 2.0 2 o_ c=_ *5 120.0000 68.0000 + 2.0 2 o'_ c=_ *5 120.0000 68.0000 + 2.0 2 s'_ c=_ *4 120.0000 40.0000 + 2.0 2 s_ c=_ *4 120.0000 40.0000 + 2.0 2 h_ c=_ *2 120.0000 37.5000 + 2.0 2 f_ c=_ *3 120.0000 96.0000 + 2.0 2 si_ c=_ *1 120.0000 34.6000 + 2.0 2 * c=_ * 120.0000 60.0000 + 2.0 2 * ct_ * 180.0000 200.0000 + 2.0 6 * ct2_ * 180.0000 200.0000 + 2.0 2 c_ na_ *9 109.0000 80.0000 + 2.0 2 n_ na_ *8 109.0000 80.0000 + 2.0 2 o_ na_ *7 109.0000 80.0000 + 2.0 2 o'_ na_ *6 114.0000 80.0000 + 2.0 2 s_ na_ *5 109.0000 80.0000 + 2.0 2 s'_ na_ *4 114.0000 80.0000 + 2.0 2 f_ na_ *2 109.0000 80.0000 + 2.0 2 h_ na_ *3 110.0000 41.6000 + 2.0 2 si_ na_ *1 109.0000 41.6000 + 2.0 2 * na_ * 109.0000 80.0000 + 2.0 2 c_ n_ *9 120.0000 50.0000 + 2.0 2 n_ n_ *8 120.0000 50.0000 + 2.0 2 o_ n_ *7 120.0000 50.0000 + 2.0 2 o'_ n_ *6 120.0000 80.0000 + 2.0 2 s_ n_ *5 120.0000 50.0000 + 2.0 2 s'_ n_ *4 120.0000 70.0000 + 2.0 2 f_ n_ *2 120.0000 50.0000 + 2.0 2 h_ n_ *3 122.0000 35.0000 + 2.0 2 si_ n_ *1 120.0000 35.0000 + 2.0 2 * n_ * 120.0000 50.0000 + 2.0 2 c_ np_ *7 120.0000 75.0000 + 2.0 2 n_ np_ *6 120.0000 75.0000 + 2.0 2 o_ np_ *5 120.0000 75.0000 + 2.0 2 o'_ np_ *5 120.0000 75.0000 + 2.0 2 s_ np_ *4 120.0000 75.0000 + 2.0 2 s'_ np_ *4 120.0000 75.0000 + 2.0 2 f_ np_ *2 120.0000 75.0000 + 2.0 2 h_ np_ *3 120.0000 27.5000 + 2.0 2 si_ np_ *1 120.0000 27.5000 + 2.0 2 * np_ * 120.0000 75.0000 + 2.0 2 * nt_ * 180.0 50.0 + 2.0 2 c_ o_ *7 109.5000 60.0000 + 2.0 2 n_ o_ *6 120.0000 72.0000 + 2.0 2 o_ o_ *5 109.5000 60.0000 + 2.0 2 o'_ o_ *5 109.5000 60.0000 + 2.0 2 s_ o_ *4 109.5000 60.0000 + 2.0 2 s'_ o_ *4 109.5000 60.0000 + 2.0 2 h_ o_ *2 109.0000 58.5000 + 2.0 2 h_ o*_ h_ 104.5000 50.0000 + 2.0 2 f_ o_ *3 109.5000 60.0000 + 2.0 2 si_ o_ *1 124.1000 56.4000 + 2.0 2 si_ o_ si 149.8000 31.1000 + 2.0 2 * o_ * 109.5000 60.0000 + 2.0 2 c_ s_ *7 102.0000 58.0000 + 2.0 2 n_ s_ *6 113.1000 42.3000 + 2.0 2 o_ s_ *5 113.1000 42.3000 + 2.0 2 o'_ s_ *5 113.1000 42.3000 + 2.0 2 s_ s_ *4 103.5000 75.0000 + 2.0 2 s'_ s_ *4 109.5000 75.0000 + 2.0 2 h_ s_ *2 112.0000 31.8000 + 2.0 2 f_ s_ *3 109.5000 75.0000 + 2.0 2 si_ s_ *1 109.5000 48.0000 + 2.0 2 * s_ * 109.5000 50.0000 + 2.0 2 c_ sp_ *7 92.5670 126.5060 + 2.0 2 n_ sp_ *6 92.5670 126.5060 + 2.0 2 o_ sp_ *5 92.5670 126.5060 + 2.0 2 o'_ sp_ *5 92.5670 126.5060 + 2.0 2 s_ sp_ *4 92.5670 126.5060 + 2.0 2 s'_ sp_ *4 92.5670 126.5060 + 2.0 2 h_ sp_ *2 96.0000 48.0000 + 2.0 2 f_ sp_ *3 92.5670 126.5060 + 2.0 2 si_ sp_ *1 96.0000 48.0000 + 2.0 2 * sp_ * 92.5670 120.0000 + 2.0 2 c_ p_ *9 109.5000 45.0000 + 2.0 2 n_ p_ *8 109.5000 45.0000 + 2.0 2 o_ p_ *7 109.5000 45.0000 + 2.0 2 o'_ p_ *6 120.0000 110.0000 + 2.0 2 s_ p_ *5 109.5000 45.0000 + 2.0 2 s'_ p_ *4 120.0000 100.0000 + 2.0 2 h_ p_ *2 109.5000 45.0000 + 2.0 2 f_ p_ *3 109.5000 45.0000 + 2.0 2 si_ p_ *1 109.5000 30.0000 + 2.0 2 * p_ * 109.5000 45.0000 + 2.0 2 c_ si_ *7 113.5000 44.4000 + 2.0 2 n_ si_ *6 113.5000 44.4000 + 2.0 2 o_ si_ *5 113.1000 42.3000 + 2.0 2 s_ si_ *4 113.1000 42.3000 + 2.0 2 h_ si_ *2 112.0000 31.8000 + 2.0 2 f_ si_ *3 117.3000 44.1000 + 2.0 2 si_ si_ *1 113.4000 33.3000 + 2.0 2 * si_ * 113.5000 44.4000 + + + +#torsion_1 cff91_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 2 * c_ n3n_ * 0.0500 3 0. + 2.0 2 * c'_ n3n_ * 0.7000 2 180. + 2.0 2 * cp_ n3n_ * 0.5000 2 180. + 2.0 2 * c=_ n3n_ * 0.5000 2 180. + 2.0 3 * c=_1 n3n_ * 0.7000 2 180. + 2.0 3 * c=_2 n3n_ * 0.7000 2 180. + 2.0 3 * c=_3 n3n_ * 0.7000 2 180. + 2.0 2 * ct_ n3n_ * 0.0000 0 0. + 2.0 2 * na_ n3n_ * 0.0000 0 0. + 2.0 2 * n_ n3n_ * 0.0500 2 180. + 2.0 2 * n3n_ n3n_ * 0.0500 2 180. + 2.0 2 * np_ n3n_ * 0.0500 2 180. + 2.0 2 * n=_ n3n_ * 0.0500 2 180. + 2.0 3 * n=_1 n3n_ * 0.0500 2 180. + 2.0 3 * n=_2 n3n_ * 0.0500 2 180. + 2.0 3 * n=_3 n3n_ * 0.0500 2 180. + 2.0 2 * o_ n3n_ * 0.3000 3 0. + 2.0 2 * s_ n3n_ * 0.3000 2 0. + 2.0 2 * si_ n3n_ * 0.0500 3 0. + 2.0 2 * c_ c_ * 0.1580 3 0. + 2.0 2 * c_ c'_ * 0.0000 0 0. + 2.0 2 * c_ cp_ * 0.0000 0 0. + 2.0 2 * c_ c=_ * 0.2110 3 0. + 2.0 3 * c_ c=_1 * 0.2110 3 0. + 2.0 3 * c_ c=_2 * 0.2110 3 0. + 2.0 3 * c_ c=_3 * 0.2110 3 0. + 2.0 2 * c_ ct_ * 0.0000 0 0. + 2.0 2 * c_ na_ * 0.0500 3 0. + 2.0 2 * c_ n_ * 0.0000 0 0. + 2.0 2 * c_ np_ * 0.0000 0 0. + 2.0 2 * c_ n=_ * 0.0000 0 0. + 2.0 3 * c_ n=_1 * 0.0000 0 0. + 2.0 3 * c_ n=_2 * 0.0000 0 0. + 2.0 3 * c_ n=_3 * 0.0000 0 0. + 2.0 2 * c_ o_ * 0.1300 3 0. + 2.0 2 * c_ s_ * 0.1367 3 0. + 2.0 2 * c_ p_ * 0.0000 0 0. + 2.0 2 * c_ si_ * 0.1111 3 0. + 2.0 2 * c'_ c'_ * 0.4500 2 180. + 2.0 2 * c'_ cp_ * 2.5000 2 180. + 2.0 2 * c'_ c=_ * 0.4500 2 180. + 2.0 3 * c'_ c=_1 * 0.4500 2 180. + 2.0 3 * c'_ c=_2 * 0.4500 2 180. + 2.0 3 * c'_ c=_3 * 0.4500 2 180. + 2.0 2 * c'_ ct_ * 0.0000 0 0. + 2.0 2 * c'_ n_ * 3.2000 2 180. + 2.0 2 * c'_ n_ h_ 1.2000 2 180. + 2.0 2 * c'_ n=_ * 0.9000 2 180. + 2.0 3 * c'_ n=_1 * 0.9000 2 180. + 2.0 3 * c'_ n=_2 * 0.9000 2 180. + 2.0 3 * c'_ n=_3 * 0.9000 2 180. + 2.0 2 * c'_ np_ * 5.0000 2 180. + 2.0 2 * c'_ np_ h 1.0000 2 180. + 2.0 2 * c'_ o_ * 2.2500 2 180. + 2.0 2 * c'_ op_ * 2.2500 2 180. + 2.0 2 * c'_ s_ * 1.5000 2 180. + 2.0 2 * c'_ sp_ * 1.5000 2 180. + 2.0 2 * c'_ si_ * 0.0000 0 0. + 2.0 2 * cp_ cp_ * 3.0000 2 180. + 2.0 2 * cp_ c=_ * 0.5000 2 180. + 2.0 3 * cp_ c=_1 * 0.5000 2 180. + 2.0 3 * cp_ c=_2 * 0.5000 2 180. + 2.0 3 * cp_ c=_3 * 0.5000 2 180. + 2.0 2 * cp_ ct_ * 0.0000 0 0. + 2.0 2 * cp_ na_ * 2.2500 2 180. + 2.0 2 * cp_ n_ * 2.2500 2 180. + 2.0 2 * cp_ np_ * 2.0000 2 180. + 2.0 2 * cp_ np_ h_ 1.0000 2 180. + 2.0 2 * cp_ n=_ * 1.2500 2 180. + 2.0 3 * cp_ n=_1 * 1.2500 2 180. + 2.0 3 * cp_ n=_2 * 1.2500 2 180. + 2.0 3 * cp_ n=_3 * 1.2500 2 180. + 2.0 2 * cp_ o_ * 1.8000 2 180. + 2.0 2 * cp_ o_ h_ 0.7500 2 180. + 2.0 2 * cp_ op_ * 6.0000 2 180. + 2.0 2 * cp_ s_ * 1.5000 2 180. + 2.0 2 * cp_ sp_ * 6.0000 2 180. + 2.0 2 * cp_ si_ * 0.1667 3 0. + 2.0 2 * cp_ p_ * 0.2500 3 0. + 2.0 2 * c=_ c=_ * 4.0750 2 180. + 2.0 3 * c=_3 c=_3 * 4.0750 2 180. + 2.0 3 * c=_1 c=_3 * 4.0750 2 180. + 2.0 3 * c=_2 c=_2 * 3.0000 2 180. + 2.0 3 * c=_1 c=_1 * 0.6250 2 180. + 2.0 3 * c=_1 c=_2 * 0.6250 2 180. + 2.0 3 * c=_2 c=_3 * 0.6250 2 180. + 2.0 2 * c=_ ct_ * 0.0000 0 0. + 2.0 2 * c=_ na_ * 0.0000 0 0. + 2.0 2 * c=_ n_ * 1.2500 2 180. + 2.0 2 * c=_ np_ * 1.5000 2 180. + 2.0 2 * c=_ np_ h_ 0.7500 2 180. + 2.0 3 * c=_1 ct_ * 0.0000 0 0. + 2.0 3 * c=_1 na_ * 0.0000 0 0. + 2.0 3 * c=_1 n_ * 1.2500 2 180. + 2.0 3 * c=_1 np_ * 1.5000 2 180. + 2.0 3 * c=_1 np_ h_ 0.7500 2 180. + 2.0 3 * c=_2 ct_ * 0.0000 0 0. + 2.0 3 * c=_2 na_ * 0.0000 0 0. + 2.0 3 * c=_2 n_ * 1.2500 2 180. + 2.0 3 * c=_2 np_ * 1.5000 2 180. + 2.0 3 * c=_2 np_ h_ 0.7500 2 180. + 2.0 3 * c=_3 ct_ * 0.0000 0 0. + 2.0 3 * c=_3 na_ * 0.0000 0 0. + 2.0 3 * c=_3 n_ * 1.2500 2 180. + 2.0 3 * c=_3 np_ * 1.5000 2 180. + 2.0 3 * c=_3 np_ h_ 0.7500 2 180. + 2.0 2 * c=_ n=_ * 8.1500 2 180. + 2.0 3 * c=_3 n=_3 * 8.1500 2 180. + 2.0 3 * c=_1 n=_3 * 8.1500 2 180. + 2.0 3 * c=_3 n=_1 * 8.1500 2 180. + 2.0 3 * c=_2 n=_2 * 2.5000 2 180. + 2.0 3 * c=_1 n=_1 * 0.6250 2 180. + 2.0 3 * c=_1 n=_2 * 0.6250 2 180. + 2.0 3 * c=_2 n=_1 * 0.6250 2 180. + 2.0 3 * c=_2 n=_3 * 0.6250 2 180. + 2.0 3 * c=_3 n=_2 * 0.6250 2 180. + 2.0 2 * c=_ o_ * 0.9000 2 180. + 2.0 2 * c=_ op_ * 4.0000 2 180. + 2.0 2 * c=_ s_ * 1.5000 2 180. + 2.0 2 * c=_ sp_ * 6.0000 2 180. + 2.0 2 * c=_ si_ * 0.2110 3 0. + 2.0 2 * c=_ p_ * 1.2500 2 180. + 2.0 3 * c=_1 o_ * 0.9000 2 180. + 2.0 3 * c=_1 op_ * 4.0000 2 180. + 2.0 3 * c=_1 s_ * 1.5000 2 180. + 2.0 3 * c=_1 sp_ * 6.0000 2 180. + 2.0 3 * c=_1 si_ * 0.2110 3 0. + 2.0 3 * c=_1 p_ * 1.2500 2 180. + 2.0 3 * c=_2 o_ * 0.9000 2 180. + 2.0 3 * c=_2 op_ * 4.0000 2 180. + 2.0 3 * c=_2 s_ * 1.5000 2 180. + 2.0 3 * c=_2 sp_ * 6.0000 2 180. + 2.0 3 * c=_2 si_ * 0.2110 3 0. + 2.0 3 * c=_2 p_ * 1.2500 2 180. + 2.0 3 * c=_3 o_ * 0.9000 2 180. + 2.0 3 * c=_3 op_ * 4.0000 2 180. + 2.0 3 * c=_3 s_ * 1.5000 2 180. + 2.0 3 * c=_3 sp_ * 6.0000 2 180. + 2.0 3 * c=_3 si_ * 0.2110 3 0. + 2.0 3 * c=_3 p_ * 1.2500 2 180. + 2.0 2 * c+_ n_ * 3.4000 2 180. + 2.0 2 * ct_ ct_ * 0.0000 0 0. + 2.0 2 * ct_ na_ * 0.0000 0 0. + 2.0 2 * ct_ n_ * 0.0000 0 0. + 2.0 2 * ct_ np_ * 0.0000 0 0. + 2.0 2 * ct_ o_ * 0.0000 0 0. + 2.0 2 * ct_ s_ * 0.0000 0 0. + 2.0 2 * ct_ si_ * 0.0000 0 0. + 2.0 2 * na_ na_ * 0.2500 3 0. + 2.0 2 * na_ n_ * 0.0000 0 0. + 2.0 2 * na_ np_ * 0.0000 0 0. + 2.0 2 * na_ n=_ * 0.0000 0 0. + 2.0 3 * na_ n=_1 * 0.0000 0 0. + 2.0 3 * na_ n=_2 * 0.0000 0 0. + 2.0 3 * na_ n=_3 * 0.0000 0 0. + 2.0 2 * na_ o_ * 0.0975 3 0. + 2.0 2 * na_ s_ * 0.0975 3 0. + 2.0 2 * na_ si_ * 0.0667 3 0. + 2.0 2 * n_ n_ * 0.3750 2 180. + 2.0 2 * n_ np_ * 0.7500 2 180. + 2.0 2 * n_ np_ h_ 0.3750 2 180. + 2.0 2 * n_ n=_ * 0.7500 2 180. + 2.0 3 * n_ n=_1 * 0.7500 2 180. + 2.0 3 * n_ n=_2 * 0.7500 2 180. + 2.0 3 * n_ n=_3 * 0.7500 2 180. + 2.0 2 * n_ o_ * 0.5000 2 180. + 2.0 2 * n_ s_ * 0.5000 2 180. + 2.0 2 * n_ si_ * 0.0000 0 0. + 2.0 2 * np_ n=_ * 1.5000 2 180. + 2.0 3 * np_ n=_1 * 1.5000 2 180. + 2.0 3 * np_ n=_2 * 1.5000 2 180. + 2.0 3 * np_ n=_3 * 1.5000 2 180. + 2.0 2 * np_ np_ * 11.0000 2 180. + 2.0 2 * np_ o_ * 1.0000 2 180. + 2.0 2 * np_ op_ * 11.0000 2 180. + 2.0 2 * np_ s_ * 1.0000 2 180. + 2.0 2 * np_ sp_ * 10.0000 2 180. + 2.0 2 * np_ si_ * 0.2500 2 180. + 2.0 2 h_ np_ n=_ * 0.7500 2 180. + 2.0 3 h_ np_ n=_1 * 0.7500 2 180. + 2.0 3 h_ np_ n=_2 * 0.7500 2 180. + 2.0 3 h_ np_ n=_3 * 0.7500 2 180. + 2.0 2 h_ np_ np_ * 5.5000 2 180. + 2.0 2 h_ np_ o_ * 0.5000 2 180. + 2.0 2 h_ np_ op_ * 5.50000 2 180. + 2.0 2 h_ np_ s_ * 0.5000 2 180. + 2.0 2 h_ np_ sp_ * 5.5000 2 180. + 2.0 2 h_ np_ si_ * 0.1250 2 180. + 2.0 2 * n=_ n=_ * 15.0000 2 180. + 2.0 3 * n=_3 n=_3 * 15.0000 2 180. + 2.0 3 * n=_1 n=_3 * 15.0000 2 180. + 2.0 3 * n=_2 n=_2 * 7.5000 2 180. + 2.0 3 * n=_1 n=_1 * 1.5000 2 180. + 2.0 3 * n=_1 n=_2 * 1.5000 2 180. + 2.0 3 * n=_2 n=_3 * 1.5000 2 180. + 2.0 2 * n=_ o_ * 0.7000 2 180. + 2.0 2 * n=_ s_ * 0.7000 2 180. + 2.0 2 * n=_ si_ * 0.2333 2 180. + 2.0 3 * n=_1 o_ * 0.7000 2 180. + 2.0 3 * n=_1 s_ * 0.7000 2 180. + 2.0 3 * n=_1 si_ * 0.2333 2 180. + 2.0 3 * n=_2 o_ * 0.7000 2 180. + 2.0 3 * n=_2 s_ * 0.7000 2 180. + 2.0 3 * n=_2 si_ * 0.2333 2 180. + 2.0 3 * n=_3 o_ * 0.7000 2 180. + 2.0 3 * n=_3 s_ * 0.7000 2 180. + 2.0 3 * n=_3 si_ * 0.2333 2 180. + 2.0 8 * o_ o_ * 5.0000 2 0. + 2.0 8 * o_ s_ * 5.0000 2 0. + 2.0 2 * o_ si_ * 0.3333 3 0. + 2.0 2 * o_ p_ * 0.3750 3 0. + 2.0 2 * s_ s_ * 5.5000 2 0. + 2.0 2 * s_ si_ * 0.2333 3 0. + 2.0 2 * s_ p_ * 0.3750 3 0. + 2.0 2 * si_ si_ * 0.1667 3 0. + 2.0 2 * si_ p_ * 0.0000 3 0. + + + + + + + +#wilson_out_of_plane cff91_auto + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 2.0 1 * c'_ * * 36.0000 0.0 + 2.0 1 * cp_ * * 10.0000 0.0 + 2.0 1 * c=_ * * 2.0568 0.0 + 2.0 1 * c+_ * * 54.4060 0.0 + 2.0 1 * na_ * * 0.0000 0.0 + 2.0 1 * n_ * * 0.1000 0.0 + 2.0 1 * np_ * * 5.5000 0.0 + 2.0 1 * n=_ * * 0.5000 0.0 + 2.0 1 * nr_ * * 1.0035 0.0 + 2.0 1 * o_ * * 0.0000 0.0 + 2.0 1 * s_ * * 0.0000 0.0 + 2.0 1 * p_ * * 0.0000 0.0 + + + + +#nonbond(9-6) cff91 + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij)* = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@combination sixth-power +@type r-eps + +!Ver Ref I r eps +!---- --- ---- --------- --------- + 2.0 1 c 4.0100 0.0540 + 2.0 4 c* 3.3080 0.1200 + 2.0 1 c' 3.3080 0.1200 + 2.0 1 cp 4.0100 0.0640 + 2.0 1 c= 4.0100 0.0640 + 2.0 3 c=1 4.0100 0.0640 + 2.0 3 c=2 4.0100 0.0640 + 2.0 1 c- 3.9080 0.1200 + 2.0 1 c+ 3.3080 0.1200 + 2.0 1 cr 3.3080 0.1200 + 2.0 1 na 4.0700 0.0650 + 2.0 1 n 4.0700 0.1060 + 2.0 1 nr 4.0700 0.1060 + 2.0 1 np 3.5700 0.0410 + 2.0 1 nh 4.0700 0.1340 + 2.0 1 nn 4.0700 0.0650 + 2.0 1 n= 4.1210 0.0620 + 2.0 3 n=1 4.1210 0.0620 + 2.0 3 n=2 4.1210 0.0620 + 2.0 1 n+ 3.2620 0.0650 + 2.0 1 o 3.5350 0.2400 + 2.0 1 o* 3.6080 0.2740 + 2.0 1 o' 3.5350 0.2670 + 2.0 1 op 3.5350 0.1090 + 2.0 1 o- 3.5960 0.1670 + 2.0 1 s 4.0270 0.0710 + 2.0 1 sp 4.0270 0.0710 + 2.0 1 h 2.9950 0.0200 + 2.0 1 h* 1.0980 0.0130 + 2.0 1 h+ 1.0980 0.0130 + 2.0 2 p 4.2950 0.2150 + 2.0 2 f 3.2850 0.3050 + 2.0 2 cl 3.9150 0.3050 + 2.0 2 Cl 4.0000 0.4000 + 2.0 2 br 4.2150 0.3050 + 2.0 2 Br 4.3000 0.3600 + 2.0 2 i 4.8000 0.4000 + 2.0 2 si 4.4350 0.0950 + 2.0 2 Na 3.1440 0.5000 + 2.0 2 ca+ 3.4720 0.0500 + +#bond_increments cff91 + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 1.0 1 c c 0.0000 0.0000 + 1.0 4 c* c 0.0000 0.0000 + 1.0 1 c' c 0.0000 0.0000 + 1.0 1 cp c 0.0000 0.0000 + 1.0 1 c= c 0.0000 0.0000 + 2.0 3 c=1 c 0.0000 0.0000 + 2.0 3 c=2 c 0.0000 0.0000 + 1.0 1 cr c 0.0000 0.0000 + 1.0 1 c- c 0.2300 -0.2300 + 1.0 1 ct c -0.0400 0.0400 + 2.0 6 ct2 c -0.0400 0.0400 + 1.0 1 na c -0.0827 0.0827 + 1.0 1 n c -0.2108 0.2108 + 1.0 2 nn c -0.2108 0.2108 + 1.0 1 nr c -0.4802 0.4802 + 1.0 2 np c -0.1100 0.1100 + 1.0 2 nh c -0.0610 0.0610 + 1.0 1 n= c -0.3000 0.3000 + 2.0 3 n=1 c -0.3000 0.3000 + 2.0 3 n=2 c -0.3000 0.3000 + 1.0 1 n+ c -0.1571 0.4071 + 1.0 2 nt c -0.3640 0.3640 + 1.0 1 o c -0.1133 0.1133 + 2.0 2 op c -0.3957 0.3957 + 1.0 1 s c -0.0650 0.0650 + 2.0 2 s' c -0.1180 0.1180 + 2.0 2 sp c -0.1180 0.1180 + 1.0 1 h c 0.0530 -0.0530 + 2.0 2 p c -0.0110 0.0110 + 2.0 2 f c -0.2750 0.2750 + 2.0 2 cl c -0.2260 0.2260 + 2.0 2 br c -0.1920 0.1920 + 2.0 2 i c -0.1120 0.1120 + 2.0 2 si c 0.1767 -0.1767 + 2.0 2 c' c' 0.0000 0.0000 + 2.0 4 c* c' 0.0000 0.0000 + 2.0 4 c* c* 0.0000 0.0000 + 2.0 2 cp c' 0.0000 0.0000 + 2.0 2 c= c' 0.0000 0.0000 + 2.0 3 c=1 c' 0.0000 0.0000 + 2.0 3 c=2 c' 0.0000 0.0000 + 2.0 2 c- c' 0.1368 -0.1368 + 2.0 2 ct c' 0.0927 -0.0927 + 2.0 6 ct2 c' 0.0927 -0.0927 + 1.0 1 n c' 0.0000 0.0000 + 2.0 2 nn c' -0.0362 0.0362 + 2.0 2 np c' -0.0362 0.0362 + 2.0 2 nh c' 0.1422 -0.1422 + 2.0 2 n= c' -0.0362 0.0362 + 2.0 3 n=1 c' -0.0362 0.0362 + 2.0 3 n=2 c' -0.0362 0.0362 + 2.0 2 n+ c' 0.1169 0.1331 + 2.0 2 nt c' -0.1641 0.1641 + 2.0 4 cp c* 0.0000 0.0000 + 2.0 4 c= c* 0.0000 0.0000 + 2.0 4 c=1 c* 0.0000 0.0000 + 2.0 4 c=2 c* 0.0000 0.0000 + 2.0 4 c- c* 0.1368 -0.1368 + 2.0 4 ct c* 0.0927 -0.0927 + 2.0 6 ct2 c* 0.0927 -0.0927 + 1.0 4 n c* 0.0000 0.0000 + 2.0 4 nn c* -0.0362 0.0362 + 2.0 4 np c* -0.0362 0.0362 + 2.0 4 nh c* 0.1422 -0.1422 + 2.0 4 n= c* -0.0362 0.0362 + 2.0 4 n=1 c* -0.0362 0.0362 + 2.0 4 n=2 c* -0.0362 0.0362 + 2.0 4 n+ c* 0.1169 0.1331 + 2.0 4 nt c* -0.1641 0.1641 + 1.0 1 o c' -0.0030 0.0030 + 1.0 4 o c* -0.0030 0.0030 + 1.0 1 o' c' -0.3964 0.3964 + 1.0 4 o' c* -0.3964 0.3964 + 1.0 1 op c' -0.0283 0.0283 + 1.0 1 sp c' 0.0130 -0.0130 + 2.0 2 s c' 0.0140 -0.0140 + 2.0 2 s' c' 0.0000 0.0000 + 1.0 4 op c* -0.0283 0.0283 + 1.0 4 sp c* 0.0130 -0.0130 + 2.0 4 s c* 0.0140 -0.0140 + 2.0 4 s' c* 0.0000 0.0000 + 1.0 1 h c' 0.0456 -0.0456 + 1.0 4 h c* 0.0456 -0.0456 + 2.0 2 p c' 0.2396 -0.2396 + 2.0 2 f c' -0.1300 0.1300 + 2.0 2 cl c' -0.1020 0.1020 + 2.0 2 br c' -0.0800 0.0800 + 2.0 2 i c' 0.1291 -0.1291 + 2.0 2 si c' 0.4405 -0.4405 + 2.0 4 p c* 0.2396 -0.2396 + 2.0 4 f c* -0.1300 0.1300 + 2.0 4 cl c* -0.1020 0.1020 + 2.0 4 br c* -0.0800 0.0800 + 2.0 4 i c* 0.1291 -0.1291 + 2.0 4 si c* 0.4405 -0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 2.0 2 c= cp 0.0000 0.0000 + 2.0 3 c=1 cp 0.0000 0.0000 + 2.0 3 c=2 cp 0.0000 0.0000 + 2.0 2 c- cp -0.0424 0.0424 + 2.0 2 ct cp -0.0852 0.0852 + 2.0 6 ct2 cp -0.0852 0.0852 + 1.0 1 na cp 0.0000 0.0000 + 1.0 1 n cp 0.0000 0.0000 + 2.0 2 n+ cp -0.0489 0.2989 + 1.0 1 nn cp -0.0827 0.0827 + 1.0 1 np cp -0.2405 0.2405 + 1.0 1 nh cp 0.0500 -0.0500 + 2.0 2 n= cp -0.1993 0.1993 + 2.0 3 n=1 cp -0.1993 0.1993 + 2.0 3 n=2 cp -0.1993 0.1993 + 1.0 1 o cp -0.0265 0.0265 + 2.0 2 o' cp -0.3964 0.3964 + 1.0 1 op cp -0.0283 0.0283 + 1.0 1 sp cp 0.0130 -0.0130 + 2.0 2 s cp 0.0120 -0.0120 + 2.0 2 s' cp -0.0732 0.0732 + 1.0 1 h cp 0.1268 -0.1268 + 1.0 2 p cp 0.0380 -0.0380 + 2.0 2 f cp -0.1300 0.1300 + 2.0 2 cl cp -0.1020 0.1020 + 2.0 2 br cp -0.0800 0.0800 + 2.0 2 i cp -0.0642 0.0642 + 2.0 2 si cp 0.2270 -0.2270 + 2.0 1 c= c= 0.0000 0.0000 + 2.0 3 c=1 c= 0.0000 0.0000 + 2.0 3 c=2 c= 0.0000 0.0000 + 2.0 3 c=1 c=1 0.0000 0.0000 + 2.0 3 c=1 c=2 0.0000 0.0000 + 2.0 3 c=2 c=2 0.0000 0.0000 + 2.0 2 ct c= -0.0852 0.0852 + 2.0 6 ct2 c= -0.0852 0.0852 + 1.0 1 na c= 0.0000 0.0000 + 1.0 1 n c= 0.0000 0.0000 + 2.0 2 nn c= 0.0000 0.0000 + 2.0 2 n+ c= -0.0489 0.2989 + 1.0 1 np c= 0.0000 0.0000 + 1.0 1 nh c= 0.0000 0.0000 + 2.0 2 n= c= -0.3000 0.3000 + 2.0 2 n=1 c= -0.3000 0.3000 + 2.0 2 n=2 c= -0.3000 0.3000 + 2.0 3 n= c=1 -0.3000 0.3000 + 2.0 3 n=1 c=1 -0.3000 0.3000 + 2.0 3 n=2 c=1 -0.3000 0.3000 + 2.0 3 n= c=2 -0.3000 0.3000 + 2.0 3 n=1 c=2 -0.3000 0.3000 + 2.0 3 n=2 c=2 -0.3000 0.3000 + 1.0 1 o c= -0.0265 0.0265 + 2.0 2 op c= -0.3583 0.3583 + 2.0 2 o' c= -0.3583 0.3583 + 2.0 2 s c= 0.0120 -0.0120 + 2.0 2 sp c= -0.0732 0.0732 + 2.0 2 s' c= -0.0732 0.0732 + 1.0 1 h c= 0.1268 -0.1268 + 2.0 2 p c= 0.0380 -0.0380 + 2.0 2 f c= -0.1300 0.1300 + 2.0 2 cl c= -0.1020 0.1020 + 2.0 2 br c= -0.0800 0.0800 + 2.0 2 i c= -0.0642 0.0642 + 2.0 2 si c= 0.2270 -0.2270 + 2.0 3 ct c=1 -0.0852 0.0852 + 2.0 6 ct2 c=1 -0.0852 0.0852 + 2.0 3 na c=1 0.0000 0.0000 + 2.0 3 n c=1 0.0000 0.0000 + 2.0 3 nn c=1 0.0000 0.0000 + 2.0 3 n+ c=1 -0.0489 0.2989 + 2.0 3 np c=1 0.0000 0.0000 + 2.0 3 nh c=1 0.0000 0.0000 + 2.0 3 o c=1 -0.0265 0.0265 + 2.0 3 op c=1 -0.3583 0.3583 + 2.0 3 o' c=1 -0.3583 0.3583 + 2.0 3 s c=1 0.0120 -0.0120 + 2.0 3 sp c=1 -0.0732 0.0732 + 2.0 3 s' c=1 -0.0732 0.0732 + 2.0 3 h c=1 0.1268 -0.1268 + 2.0 3 p c=1 0.0380 -0.0380 + 2.0 3 f c=1 -0.1300 0.1300 + 2.0 3 cl c=1 -0.1020 0.1020 + 2.0 3 br c=1 -0.0800 0.0800 + 2.0 3 i c=1 -0.0642 0.0642 + 2.0 3 si c=1 0.2270 -0.2270 + 2.0 3 ct c=2 -0.0852 0.0852 + 2.0 6 ct2 c=2 -0.0852 0.0852 + 1.0 3 na c=2 0.0000 0.0000 + 2.0 3 n c=2 0.0000 0.0000 + 2.0 3 nn c=2 0.0000 0.0000 + 2.0 3 n+ c=2 -0.0489 0.2989 + 2.0 3 np c=2 0.0000 0.0000 + 2.0 3 nh c=2 0.0000 0.0000 + 2.0 3 o c=2 -0.0265 0.0265 + 2.0 3 op c=2 -0.3583 0.3583 + 2.0 3 o' c=2 -0.3583 0.3583 + 2.0 3 s c=2 0.0120 -0.0120 + 2.0 3 sp c=2 -0.0732 0.0732 + 2.0 3 s' c=2 -0.0732 0.0732 + 2.0 3 h c=2 0.1268 -0.1268 + 2.0 3 p c=2 0.0380 -0.0380 + 2.0 3 f c=2 -0.1300 0.1300 + 2.0 3 cl c=2 -0.1020 0.1020 + 2.0 3 br c=2 -0.0800 0.0800 + 2.0 3 i c=2 -0.0642 0.0642 + 2.0 3 si c=2 0.2270 -0.2270 + 1.0 1 n= cr -0.4000 0.4000 + 2.0 3 n=1 cr -0.4000 0.4000 + 2.0 3 n=2 cr -0.4000 0.4000 + 2.0 2 nr cr -0.0000 0.0000 + 1.0 1 o- c- -0.5337 0.0337 + 1.0 1 h c- 0.0530 -0.0530 + 2.0 2 c- c- 0.0000 0.0000 + 2.0 2 ct c- -0.0432 0.0432 + 2.0 6 ct2 c- -0.0432 0.0432 + 2.0 2 n c- -0.1607 0.1607 + 2.0 2 n+ c- -0.0097 0.2597 + 2.0 2 nn c- -0.1607 0.1607 + 2.0 2 np c- -0.1607 0.1607 + 2.0 2 n= c- -0.1607 0.1607 + 2.0 3 n=1 c- -0.1607 0.1607 + 2.0 3 n=2 c- -0.1607 0.1607 + 2.0 2 nh c- 0.0176 -0.0176 + 2.0 2 o c- -0.1012 0.1012 + 2.0 2 op c- -0.3241 0.3241 + 2.0 2 o' c- -0.3241 0.3241 + 2.0 2 s c- 0.0087 -0.0087 + 2.0 2 s- c- -0.3777 -0.1223 + 2.0 2 p c- 0.0857 -0.0857 + 2.0 2 f c- -0.2241 0.2241 + 2.0 2 cl c- -0.0747 0.0747 + 2.0 2 br c- -0.0281 0.0281 + 2.0 2 i c- -0.0185 0.0185 + 2.0 2 si c- 0.2775 -0.2775 + 1.0 1 nr c+ 0.0680 0.2653 + 1.0 1 ct ct 0.0000 0.0000 + 1.0 6 ct2 ct2 0.0000 0.0000 + 2.0 2 na ct 0.0636 -0.0636 + 2.0 2 n ct -0.1204 0.1204 + 2.0 2 nn ct -0.0920 0.0920 + 2.0 2 n+ ct 0.1508 0.0992 + 2.0 2 nt ct -0.2454 0.2454 + 2.0 2 np ct -0.1204 0.1204 + 2.0 2 nh ct 0.0568 -0.0568 + 2.0 2 n= ct -0.1204 0.1204 + 2.0 3 n=1 ct -0.1204 0.1204 + 2.0 3 n=2 ct -0.1204 0.1204 + 2.0 2 o ct -0.0675 0.0675 + 2.0 2 op ct -0.2874 0.2874 + 2.0 2 o' ct -0.2874 0.2874 + 2.0 2 s ct 0.0581 -0.0581 + 2.0 2 sp ct 0.0135 -0.0135 + 2.0 2 s' ct 0.0135 -0.0135 + 2.0 2 p ct 0.1335 -0.1335 + 2.0 2 h ct 0.2052 -0.2052 + 2.0 2 f ct -0.1873 0.1873 + 2.0 2 cl ct -0.0319 0.0319 + 2.0 2 br ct 0.0173 -0.0173 + 2.0 2 i ct 0.0281 -0.0281 + 2.0 6 na ct2 0.0636 -0.0636 + 2.0 6 n ct2 -0.1204 0.1204 + 2.0 6 nn ct2 -0.0920 0.0920 + 2.0 6 n+ ct2 0.1508 0.0992 + 2.0 2 nt ct2 -0.2454 0.2454 + 2.0 6 np ct2 -0.1204 0.1204 + 2.0 6 nh ct2 0.0568 -0.0568 + 2.0 6 n= ct2 -0.1204 0.1204 + 2.0 6 n=1 ct2 -0.1204 0.1204 + 2.0 6 n=2 ct2 -0.1204 0.1204 + 2.0 6 o ct2 -0.0675 0.0675 + 2.0 6 op ct2 -0.2874 0.2874 + 2.0 6 o' ct2 -0.2874 0.2874 + 2.0 6 s ct2 0.0581 -0.0581 + 2.0 6 sp ct2 0.0135 -0.0135 + 2.0 6 s' ct2 0.0135 -0.0135 + 2.0 6 p ct2 0.1335 -0.1335 + 2.0 6 h ct2 0.2052 -0.2052 + 2.0 6 f ct2 -0.1873 0.1873 + 2.0 6 cl ct2 -0.0319 0.0319 + 2.0 6 br ct2 0.0173 -0.0173 + 2.0 6 i ct2 0.0281 -0.0281 + 2.0 6 si ct2 0.3266 -0.3266 + 2.0 2 na na 0.0000 0.0000 + 2.0 2 n na -0.0742 0.0742 + 2.0 2 nn na -0.0371 0.0371 + 2.0 2 np na -0.0742 0.0742 + 2.0 2 nh na 0.0919 -0.0919 + 2.0 2 n+ na 0.0850 0.1650 + 2.0 2 nt na -0.1927 0.1927 + 2.0 2 n= na -0.0742 0.0742 + 2.0 3 n=1 na -0.0742 0.0742 + 2.0 3 n=2 na -0.0742 0.0742 + 2.0 2 o na -0.0254 0.0254 + 2.0 2 op na -0.2369 0.2369 + 2.0 2 o' na -0.2369 0.2369 + 2.0 2 s na 0.0966 -0.0966 + 2.0 2 sp na 0.0551 -0.0551 + 2.0 2 s' na 0.0551 -0.0551 + 2.0 2 p na 0.2518 -0.2518 + 2.0 2 f na -0.1415 0.1415 + 2.0 2 cl na 0.0117 -0.0117 + 2.0 2 br na 0.0601 -0.0601 + 2.0 2 i na 0.0714 -0.0714 + 2.0 2 si na 0.3501 -0.3501 + 1.0 1 h* na 0.2487 -0.2487 + 2.0 2 n n 0.0000 0.0000 + 2.0 2 nn n 0.0000 0.0000 + 2.0 2 np n 0.0000 0.0000 + 2.0 2 nh n 0.1637 -0.1637 + 2.0 2 n= n 0.0000 0.0000 + 2.0 3 n=1 n 0.0000 0.0000 + 2.0 3 n=2 n 0.0000 0.0000 + 2.0 2 n+ n 0.1617 0.0883 + 2.0 2 nt n -0.1186 0.1186 + 2.0 2 o n 0.0427 -0.0427 + 2.0 2 op n -0.1684 0.1684 + 2.0 2 o' n -0.1684 0.1684 + 2.0 2 s n 0.1753 -0.1753 + 2.0 2 sp n 0.1346 -0.1346 + 2.0 2 s' n 0.1346 -0.1346 + 1.0 1 h* n 0.4395 -0.4395 + 2.0 2 p n 0.3359 -0.3359 + 2.0 2 f n -0.0731 0.0731 + 2.0 2 cl n 0.0897 -0.0897 + 2.0 2 br n 0.1422 -0.1422 + 2.0 2 i n 0.1554 -0.1554 + 2.0 2 si n 0.4368 -0.4368 + 2.0 2 nn nn 0.0000 0.0000 + 2.0 2 np nn 0.0000 0.0000 + 2.0 2 nh nn 0.1637 -0.1637 + 2.0 2 n= nn 0.0000 0.0000 + 2.0 3 n=1 nn 0.0000 0.0000 + 2.0 3 n=2 nn 0.0000 0.0000 + 2.0 2 n+ nn 0.1617 0.0883 + 2.0 2 nt nn -0.1186 0.1186 + 2.0 2 o nn 0.0427 -0.0427 + 2.0 2 op nn -0.1684 0.1684 + 2.0 2 o' nn -0.1684 0.1684 + 2.0 2 s nn 0.1753 -0.1753 + 2.0 2 sp nn 0.1346 -0.1346 + 2.0 2 s' nn 0.1346 -0.1346 + 1.0 1 h* nn 0.2487 -0.2487 + 2.0 2 p nn 0.3359 -0.3359 + 2.0 2 f nn -0.0731 0.0731 + 2.0 2 cl nn 0.0897 -0.0897 + 2.0 2 br nn 0.1422 -0.1422 + 2.0 2 i nn 0.1554 -0.1554 + 2.0 2 si nn 0.4368 -0.4368 + 1.0 1 np np 0.0000 0.0000 + 1.0 1 nh np -0.2823 0.2823 + 2.0 2 n= np 0.0000 0.0000 + 2.0 3 n=1 np 0.0000 0.0000 + 2.0 3 n=2 np 0.0000 0.0000 + 2.0 2 n+ np 0.1617 0.0883 + 2.0 2 nt np -0.1186 0.1186 + 2.0 2 o np 0.0427 -0.0427 + 2.0 2 op np -0.1684 0.1684 + 2.0 2 o' np -0.1684 0.1684 + 2.0 2 o- np -0.1684 0.1684 + 2.0 2 s np 0.1753 -0.1753 + 2.0 2 sp np 0.1346 -0.1346 + 2.0 2 s' np 0.1346 -0.1346 + 2.0 2 h* np 0.3278 -0.3278 + 2.0 2 p np 0.3359 -0.3359 + 2.0 2 f np -0.0731 0.0731 + 2.0 2 cl np 0.0897 -0.0897 + 2.0 2 br np 0.1422 -0.1422 + 2.0 2 i np 0.1554 -0.1554 + 2.0 2 si np 0.4368 -0.4368 + 2.0 2 nh nh 0.0000 0.0000 + 2.0 2 n= nh -0.1637 0.1637 + 2.0 3 n=1 nh -0.1637 0.1637 + 2.0 3 n=2 nh -0.1637 0.1637 + 2.0 2 n+ nh -0.0044 0.2544 + 2.0 2 nt nh -0.2783 0.2783 + 2.0 2 o nh -0.1090 0.1090 + 2.0 2 op nh -0.3148 0.3148 + 2.0 2 o' nh -0.3148 0.3148 + 2.0 2 s nh -0.0046 0.0046 + 2.0 2 sp nh -0.0454 0.0454 + 2.0 2 s' nh -0.0454 0.0454 + 1.0 1 h* nh 0.3925 -0.3925 + 1.0 1 hi nh 0.3925 0.1075 + 2.0 2 p nh 0.1375 -0.1375 + 2.0 2 f nh -0.2220 0.2220 + 2.0 2 cl nh -0.0854 0.0854 + 2.0 2 br nh -0.0438 0.0438 + 2.0 2 i nh -0.0356 0.0358 + 2.0 2 si nh 0.2278 -0.2278 + 2.0 2 n= n= 0.0000 0.0000 + 2.0 3 n=1 n= 0.0000 0.0000 + 2.0 3 n=2 n= 0.0000 0.0000 + 2.0 3 n=1 n=1 0.0000 0.0000 + 2.0 3 n=2 n=2 0.0000 0.0000 + 2.0 3 n=1 n=2 0.0000 0.0000 + 2.0 2 n+ n= 0.1617 0.0883 + 2.0 2 nt n= -0.1186 0.1186 + 2.0 2 nt n=1 -0.1186 0.1186 + 2.0 2 nt n=2 -0.1186 0.1186 + 2.0 2 o n= 0.0427 -0.0427 + 2.0 2 op n= -0.1684 0.1684 + 2.0 2 o' n= -0.1684 0.1684 + 2.0 2 o- n= -0.1684 0.1684 + 2.0 2 s n= 0.1753 -0.1753 + 2.0 2 sp n= 0.1346 -0.1346 + 2.0 2 s' n= 0.1346 -0.1346 + 2.0 2 h* n= 0.3278 -0.3278 + 2.0 2 p n= 0.3359 -0.3359 + 2.0 2 f n= -0.0731 0.0731 + 2.0 2 cl n= 0.0897 -0.0897 + 2.0 2 br n= 0.1422 -0.1422 + 2.0 2 i n= 0.1554 -0.1554 + 2.0 2 si n= 0.4368 -0.4368 + 2.0 3 n+ n=1 0.1617 0.0883 + 2.0 3 o n=1 0.0427 -0.0427 + 2.0 3 op n=1 -0.1684 0.1684 + 2.0 3 o' n=1 -0.1684 0.1684 + 2.0 3 s n=1 0.1753 -0.1753 + 2.0 3 sp n=1 0.1346 -0.1346 + 2.0 3 s' n=1 0.1346 -0.1346 + 2.0 3 h* n=1 0.3278 -0.3278 + 2.0 3 p n=1 0.3359 -0.3359 + 2.0 3 f n=1 -0.0731 0.0731 + 2.0 3 cl n=1 0.0897 -0.0897 + 2.0 3 br n=1 0.1422 -0.1422 + 2.0 3 i n=1 0.1554 -0.1554 + 2.0 3 si n=1 0.4368 -0.4368 + 2.0 3 n+ n=2 0.1617 0.0883 + 2.0 3 o n=2 0.0427 -0.0427 + 2.0 3 op n=2 -0.1684 0.1684 + 2.0 3 s n=2 0.1753 -0.1753 + 2.0 3 sp n=2 0.1346 -0.1346 + 2.0 3 o' n=2 -0.1684 0.1684 + 2.0 3 s' n=2 0.1346 -0.1346 + 2.0 3 h* n=2 0.3278 -0.3278 + 2.0 3 p n=2 0.3359 -0.3359 + 2.0 3 f n=2 -0.0731 0.0731 + 2.0 3 cl n=2 0.0897 -0.0897 + 2.0 3 br n=2 0.1422 -0.1422 + 2.0 3 i n=2 0.1554 -0.1554 + 2.0 3 si n=2 0.4368 -0.4368 + 2.0 2 n+ n+ 0.0000 0.0000 + 2.0 2 o n+ 0.1250 0.1250 + 2.0 2 op n+ -0.0918 0.3418 + 2.0 2 o' n+ -0.0918 0.3418 + 2.0 2 s n+ 0.2755 -0.0255 + 2.0 2 sp n+ 0.2341 0.0159 + 2.0 2 s' n+ 0.2341 0.0159 + 1.0 1 h+ n+ 0.2800 -0.0300 + 2.0 2 p n+ 0.4494 -0.1994 + 2.0 2 f n+ 0.0062 0.2438 + 2.0 2 cl n+ 0.1858 0.0642 + 2.0 2 br n+ 0.2452 0.0048 + 2.0 2 i n+ 0.2615 -0.0115 + 2.0 2 si n+ 0.5583 -0.3083 + 1.0 1 h* nr 0.4068 -0.4068 + 2.0 2 nt nt 0.0000 0.0000 + 2.0 2 o nt 0.1523 -0.1523 + 2.0 2 op nt -0.0585 0.0585 + 2.0 2 o' nt -0.0585 0.0585 + 2.0 2 s nt 0.3010 -0.3010 + 2.0 2 sp nt 0.2612 -0.2612 + 2.0 2 s' nt 0.2612 -0.2612 + 2.0 2 p nt 0.4691 -0.4691 + 2.0 2 h nt 0.4688 -0.4688 + 2.0 2 f nt 0.0367 -0.0367 + 2.0 2 cl nt 0.2141 -0.2141 + 2.0 2 br nt 0.2727 -0.2727 + 2.0 2 i nt 0.2889 -0.2889 + 2.0 2 si nt 0.5738 -0.5738 + 1.0 1 h* o* 0.3991 -0.3991 + 1.0 1 h* o 0.4241 -0.4241 + 2.0 2 o o 0.0000 0.0000 + 2.0 2 op o -0.1962 0.1962 + 2.0 2 o' o -0.1962 0.1962 + 2.0 2 s o 0.1143 -0.1143 + 2.0 2 sp o 0.0766 -0.0766 + 2.0 2 s' o 0.0766 -0.0766 + 2.0 2 p o 0.2548 -0.2548 + 2.0 2 f o -0.1077 0.1077 + 2.0 2 cl o 0.0367 -0.0367 + 2.0 2 br o 0.0818 -0.0818 + 2.0 2 i o 0.0924 -0.0924 + 2.0 2 si o 0.3425 -0.3425 + 2.0 2 op op 0.0000 0.0000 + 2.0 2 o' op 0.0000 0.0000 + 2.0 2 s op 0.3386 -0.3386 + 2.0 2 sp op 0.3024 -0.3024 + 2.0 2 s' op 0.3024 -0.3024 + 2.0 2 p op 0.4933 -0.4933 + 2.0 2 h op 0.4943 -0.4943 + 2.0 2 f op 0.0888 -0.0888 + 2.0 2 cl op 0.2585 -0.2585 + 2.0 2 br op 0.3140 -0.3140 + 2.0 2 i op 0.3297 -0.3297 + 2.0 2 si op 0.5883 -0.5883 + 2.0 2 o' o' 0.0000 0.0000 + 2.0 2 s o' 0.3386 -0.3386 + 2.0 2 sp o' 0.3024 -0.3024 + 2.0 2 s' o' 0.3024 -0.3024 + 2.0 2 p o' 0.4933 -0.4933 + 2.0 2 h o' 0.4943 -0.4943 + 2.0 2 f o' 0.0888 -0.0888 + 2.0 2 cl o' 0.2585 -0.2585 + 2.0 2 br o' 0.3140 -0.3140 + 2.0 2 i o' 0.3297 -0.3297 + 2.0 2 si o' 0.5883 -0.5883 + 2.0 2 p o- 0.3500 -0.8500 + 2.0 2 s s 0.0000 0.0000 + 2.0 2 sp s -0.0455 0.0455 + 2.0 2 s' s -0.0455 0.0455 + 2.0 2 p s 0.1600 -0.1600 + 2.0 2 h s 0.1392 -0.1392 + 2.0 2 f s -0.2380 0.2380 + 2.0 2 cl s -0.0898 0.0898 + 2.0 2 br s -0.0437 0.0437 + 2.0 2 i s -0.0345 0.0345 + 2.0 2 si s 0.2634 -0.2634 + 2.0 2 sp sp 0.0000 0.0000 + 2.0 2 s' sp 0.0000 0.0000 + 2.0 2 p sp 0.2106 -0.2106 + 2.0 2 h sp 0.1932 -0.1932 + 2.0 2 f sp -0.2011 0.2011 + 2.0 2 cl sp -0.0457 0.0457 + 2.0 2 br sp 0.0034 -0.0034 + 2.0 2 i sp 0.0140 -0.0140 + 2.0 2 si sp 0.3172 -0.3172 + 2.0 2 s' s' 0.0000 0.0000 + 2.0 2 p s' 0.2106 -0.2106 + 2.0 2 h s' 0.1932 -0.1932 + 2.0 2 f s' -0.2011 0.2011 + 2.0 2 cl s' -0.0457 0.0457 + 2.0 2 br s' 0.0034 -0.0034 + 2.0 2 i s' 0.0140 -0.0140 + 2.0 2 si s' 0.3172 -0.3172 + 2.0 2 p s- 0.1824 -0.6824 + 2.0 2 p p 0.0000 0.0000 + 2.0 2 h p -0.0356 0.0356 + 2.0 2 f p -0.3869 0.3869 + 2.0 2 cl p -0.2544 0.2544 + 2.0 2 br p -0.2156 0.2156 + 2.0 2 i p -0.2110 0.2110 + 2.0 2 si p 0.1069 -0.1069 + 2.0 2 h h 0.0000 0.0000 + 2.0 2 f h -0.3823 0.3823 + 2.0 2 cl h -0.2404 0.2404 + 2.0 2 br h -0.1978 0.1978 + 2.0 2 i h -0.1923 0.1923 + 2.0 2 si h 0.1537 -0.1537 + 2.0 2 f f 0.0000 0.0000 + 2.0 2 cl f 0.1589 -0.1589 + 2.0 2 br f 0.2099 -0.2099 + 2.0 2 i f 0.2234 -0.2234 + 2.0 2 si f 0.4789 -0.4789 + 2.0 2 cl cl 0.0000 0.0000 + 2.0 2 br cl 0.0507 -0.0507 + 2.0 2 i cl 0.0623 -0.0623 + 2.0 2 si cl 0.3598 -0.3598 + 2.0 2 br br 0.0000 0.0000 + 2.0 2 i br 0.0110 -0.0110 + 2.0 2 si br 0.3273 -0.3273 + 2.0 2 i i 0.0000 0.0000 + 2.0 2 si i 0.3263 -0.3263 + 2.0 2 si si 0.0000 0.0000 + +#reference 1 +cff91 forcefield created +December 1991 +@Author Biosym Technologies inc +@Date 25-December-91 + +#reference 2 +automatic parameter assignment included +September 1992 +@Author Shenghua Shi +@Date 17-August-92 + +#reference 3 +for conjugated systems +September 1992 +@Author Shenghua Shi +@Date 17-August-92 + +#reference 4 +atom type c" changed to c* +September 1992 +@Author Shenghua Shi +@Date 19-October-92 + +#reference 5 +nonbond parameter for nt set equivalent to n= +December 1992 +@Author Shenghua Shi +@Date 04-December-92 + +#reference 6 +add a new atom type ct2 for carbon in CO2 +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 7 +nonbond parameter for ct set equivalent to c= +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 8 +the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed +from (1.00 3) to (5.00 2) +July 1993 +@Author Shenghua Shi +@Date 12-July-93 + +#reference 9 +atom type ca+ is added into the equivalence Table +July 1993 +@Author Shenghua Shi +@Date 30-July-93 + +#reference 10 +vdw parameter for nz is set equivalent to nt == n= +September 93 +@Author Shenghua Shi +@Date 23-September-93 + +#reference 11 +vdw parameter for s' and s- have been set equivalent to sp +April 94 +@Author Shenghua Shi +@Date 06-April-94 + + +#end + + diff --git a/tools/msi2lmp/biosym_frc_files/clayff.frc b/tools/msi2lmp/biosym_frc_files/clayff.frc new file mode 100644 index 0000000000..bdc9c2c004 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/clayff.frc @@ -0,0 +1,154 @@ +!CLAYFF forcefield + +#atom_types cvff + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 st 28.08550 Si 4 + 1.0 1 ao 26.98154 Al 6 + 1.0 1 at 26.98154 Al 4 + 1.0 1 mgo 24.30500 Mg 6 + 1.0 1 cao 40.08000 Ca 6 + 1.0 1 feo 55.84700 Fe 6 + 1.0 1 lio 6.941000 Li 6 + 1.0 1 ob 15.99940 O 2 + 1.0 1 obss 15.99940 O 3 + 1.0 1 obts 15.99940 O 2 + 1.0 1 obos 15.99940 O 2 + 1.0 1 ohs 15.99940 O 2 + 1.0 1 oh 15.99940 O 2 + 1.0 1 oh- 15.99940 O 1 + 1.0 1 o* 15.99940 O 2 + 1.0 1 ho 1.007970 H 1 + 1.0 1 h* 1.007970 H 1 + 1.0 1 Na 22.99000 Na 0 + 1.0 1 K 39.10 K 0 + 1.0 1 Cs 132.9100 Cs 0 + 1.0 1 Ca 40.07980 Ca 0 + 1.0 1 Ba 137.3300 Ba 0 + 1.0 1 Mg 24.3050 Mg 0 + 1.0 1 Sr 87.6200 Sr 0 + 1.0 1 Pb 207.2000 Pb 0 + 1.0 1 Cl 35.45300 Cl 0 + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + + + +#hbond_definition cvff + + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.3 23 no o- 1.2178 140.2486 2.0000 + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.1 28 oh ho 1.0000 553.9350 + 2.1 28 ohs ho 1.0000 553.9350 + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 cp cp c' 120.0000 34.6799 + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 st 12.3645 0.00954 + 1.0 1 ao 196.1446 0.03230 + 1.0 1 at 12.3645 0.00954 + 1.0 1 mgo 1636.3265 0.07688 + 1.0 1 cao 17814.73 0.5987 + 1.0 1 feo 702.54 0.0504 + 1.0 1 lio 112.01 0.0201 + 1.0 1 ob 629358.0000 625.50000 + 1.0 1 obss 629358.0000 625.50000 + 1.0 1 obts 629358.0000 625.50000 + 1.0 1 obos 629358.0000 625.50000 + 1.0 1 ohs 629358.0000 625.50000 + 1.0 1 oh 629358.0000 625.50000 + 1.0 1 oh- 629358.0000 625.50000 + 1.0 1 o* 629358.0000 625.50000 + 1.0 1 ho 0.00000001 0.00000 + 1.0 1 h* 0.00000001 0.00000 + 1.0 1 Na 14763.1719 87.65132 + 1.0 1 K 754506.86 549.37 + 1.0 1 Cs 3998193.96 1264.63 + 1.0 1 Ca 125966.6068 224.46969 + 1.0 1 Ba 1799606.56 582.25 + 1.0 1 Mg 1369.00 69.22 + 1.0 1 Sr 1185860.37 688.73 + 1.0 1 Pb 861150.71 638.08 + 1.0 1 Cl 21081006.97 2905.31 + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 + diff --git a/tools/msi2lmp/biosym_frc_files/compass_published.frc b/tools/msi2lmp/biosym_frc_files/compass_published.frc new file mode 100644 index 0000000000..6c2e681b5c --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/compass_published.frc @@ -0,0 +1,1381 @@ +!BIOSYM forcefield 1 + +#version compass_published.frc 1.1 30-Jun-09 +#version compass_published.frc 1.0 01-Jun-09 + +#define compass + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 1.0 1 atom_types compass + 1.0 1 equivalence compass + 1.0 1 quartic_bond compass + 1.0 1 quartic_angle compass + 1.0 1 bond-bond compass + 1.0 1 bond-bond_1_3 compass + 1.0 1 bond-angle compass + 1.0 1 torsion_3 compass + 1.0 1 end_bond-torsion_3 compass + 1.0 1 middle_bond-torsion_3 compass + 1.0 1 angle-torsion_3 compass + 1.0 1 wilson_out_of_plane compass + 1.0 1 angle-angle compass + 1.0 1 angle-angle-torsion_1 compass + 1.0 1 nonbond(9-6) compass + 1.0 1 bond_increments compass + 1.0 1 templates compass + +#atom_types compass + +> Atom type definitions for any variant of compass +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 5 ar 39.94400 Ar argon + 1.0 1 c3a 12.01115 C aromatic carbon + 1.0 5 c1o 12.01115 C carbon in CO + 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 + 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] + 1.0 1 c4 12.01115 C generic sp3 carbon + 1.0 8 c41o 12.01115 C carbon, sp3, in methanol + 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols + 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached + 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached + 1.0 3 c4o 12.01115 C alpha carbon + 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 + 1.0 1 h1 1.00797 H nonpolar hydrogen + 1.0 5 h1h 1.00797 H hydrogen in H2 + 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F + 1.0 5 he 4.00300 He helium + 1.0 5 kr 83.80000 Kr krypton + 1.0 5 n1n 14.00670 N nitrogen in N2 + 1.0 5 n1o 14.00670 N nitrogen in NO + 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 + 1.0 4 n2= 14.00670 N nitrogen + 1.0 5 n2o 14.00670 N nitrogen in NO2 + 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 + 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 + 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen + 1.0 6 n3o 14.00670 N nitrogen in nitro group + 1.0 5 ne 20.18300 Ne neon + 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] + 1.0 5 o1=* 15.99940 O oxygen in CO2 + 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) + 1.0 5 o1c 15.99940 O oxygen in CO + 1.0 5 o1n 15.99940 O oxygen in NO + 1.0 5 o1o 15.99940 O oxygen in O2 + 1.0 2 o2 15.99940 O generic oxygen with two bonds attached + 1.0 3 o2e 15.99940 O ether oxygen + 1.0 3 o2h 15.99940 O hydroxyl oxygen + 1.0 6 o2n 15.99940 O oxygen in nitrates + 1.0 7 o2s 15.99940 O ester oxygen + 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites + 1.0 4 p4= 30.97380 P phosphorous + 1.0 5 s1= 32.06400 S sulfur in CS2 + 1.0 5 s2= 32.06400 S sulfur in SO2 + 1.0 2 si4 28.08600 Si generic silicon with four bonds attached + 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] + 1.0 5 xe 131.30000 Xe xenon + + +#equivalence compass + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 5 ar ar ar ar ar ar + 1.0 5 c1o c1o c1o c1o c1o c1o + 1.0 5 c2= c2= c2= c2= c2= c2= + 1.0 1 c3a c3a c3a c3a c3a c3a + 1.0 7 c3' c3' c3' c3' c3' c3' + 1.0 1 c4 c4 c4 c4 c4 c4 + 1.0 8 c41o c41o c4 c4 c4 c4 + 1.0 8 c43o c43o c4 c4 c4 c4 + 1.0 1 c43 c43 c4 c4 c4 c4 + 1.0 1 c44 c44 c4 c4 c4 c4 + 1.0 3 c4o c4o c4 c4 c4 c4 + 1.0 9 c4z c4z c4 c4 c4 c4 + 1.0 1 h1 h1 h1 h1 h1 h1 + 1.0 5 h1h h1h h1h h1 h1 h1 + 1.0 3 h1o h1o h1 h1 h1 h1 + 1.0 5 he he he he he he + 1.0 5 kr kr kr kr kr kr + 1.0 5 n1n n1n n1n n1n n1n n1n + 1.0 5 n1o n1o n1o n1o n1o n1o + 1.0 9 n1z n1z n1t n1t n1t n1t + 1.0 4 n2= n2= n2= n2= n2= n2= + 1.0 5 n2o n2o n2o n2o n2o n2o + 1.0 9 n2t n2t n2t n2t n2t n2t + 1.0 9 n2z n2z n2z n2z n2z n2z + 1.0 7 n3m n3m n3m n3m n3m n3m + 1.0 6 n3o n3o n3o n3o n3o n3o + 1.0 5 ne ne ne ne ne ne + 1.0 5 o1= o1= o1= o1= o1= o1= + 1.0 5 o1=* o1=* o1= o1= o1= o1= + 1.0 6 o12 o12 o1= o1= o1= o1= + 1.0 5 o1c o1c o1c o1c o1c o1c + 1.0 5 o1n o1n o1n o1n o1n o1n + 1.0 5 o1o o1o o1o o1o o1o o1o + 1.0 2 o2 o2 o2 o2 o2 o2 + 1.0 3 o2h o2h o2h o2 o2 o2 + 1.0 3 o2e o2e o2e o2 o2 o2 + 1.0 6 o2n o2n o2n o2n o2 o2 + 1.0 7 o2s o2s o2e o2 o2 o2 + 1.0 2 o2z o2z o2z o2z o2z o2z + 1.0 4 p4= p4= p4= p4= p4= p4= + 1.0 5 s1= s1= s1= s1= s1= s1= + 1.0 5 s2= s2= s2= s2= s2= s2= + 1.0 2 si4 si4 si4 si4 si4 si4 + 1.0 2 si4c si4c si4 si4 si4 si4 + 1.0 5 xe xe xe xe xe xe + + +#quartic_bond compass + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!---- --- ---- ---- ------- -------- --------- -------- + 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 + 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 + 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 + 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 + 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 + 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 + 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 + 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 + 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 + 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 + 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 + 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 + 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 + 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 + 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 + 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 + 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 + 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 + 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 + 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 + 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 + 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 + 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 + 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 + 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 + 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 + 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 + 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 + 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 + 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 + 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 + 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 + 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 + 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 + 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 + 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 + 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 + 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 + 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 + 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 + 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 + 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 + 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 + 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 + 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 + 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 + 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 + 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 + 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 + + +#quartic_angle compass + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!---- --- ---- ---- ---- -------- ------- -------- -------- + 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 + 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 + 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 + 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 + 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 + 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 + 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 + 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 + 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 + 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 + 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 + 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 + 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 + 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 + 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 + 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 + 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 + 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 + 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 + 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 + 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 + 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 + 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 + 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 + 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 + 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 + 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 + 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 + 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 + 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 + 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 + 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 + 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 + 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 + 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 + 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 + 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 + 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 + 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 + 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 + 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 + 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 + 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 + 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 + 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 + 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 + 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 + 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 + 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 + 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 + 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 + 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 + 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 + 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 + 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 + 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 + 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 + 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 + 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 + 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 + 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 + 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 + 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 + 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 + 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 + 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 + 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 + 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 + 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 + 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 + 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 + 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 + 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 + 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 + 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 + 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 + 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 + 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 + 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 + 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 + 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 + 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 + 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 + 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 + +#bond-bond compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a 68.2856 + 1.0 1 c3a c3a c4 12.0676 + 1.0 1 c3a c3a h1 1.0795 + 1.0 1 c3a c4 h1 2.9168 + 1.0 1 c4 c4 h1 3.3872 + 1.0 1 h1 c4 h1 5.3316 + 1.1 2 h1 c4 si4 6.3820 + 1.0 2 h1 o2z si4 6.3820 + 1.0 2 si4 o2z si4 41.1143 + 1.0 2 c4 si4 o2z 5.4896 + 1.0 2 h1 si4 o2z 11.6183 + 1.0 2 o2z si4 o2z 41.1143 + 1.0 3 c3a c3a o2 48.4754 + 1.0 3 h1 c3a o2 4.5800 + 1.0 3 c4 c4 o2 11.4318 + 1.0 3 h1 c4 o2 23.1979 + 1.0 3 o2 c4 o2 8.2983 + 1.0 3 c3a o2 h1 20.6577 + 1.0 3 c4 o2 c4 -7.1131 + 1.0 3 c4 o2 h1 -9.6879 + 1.0 4 c4 c4 n2= 22.7100 + 1.0 4 h1 c4 n2= 5.6640 + 1.0 4 h1 c4 p4= 1.0500 + 1.0 4 c4 n2= h1 12.5630 + 1.0 4 h1 n2= h1 1.4570 + 1.0 4 h1 n2= p4= -18.2870 + 1.0 4 p4= n2= p4= 20.0000 + 1.0 4 c4 p4= c4 6.2460 + 1.0 4 c4 p4= h1 3.8820 + 1.0 4 c4 p4= n2= 1.0720 + 1.0 4 h1 p4= h1 20.0000 + 1.0 4 h1 p4= n2= 12.5700 + 1.0 4 n2= p4= n2= 20.0000 + 1.0 5 o1= c2= o1= 275.4350 + 1.0 5 s1= c2= s1= 100.7369 + 1.0 5 o1= n2o o1= 20.0000 + 1.0 5 o1= s2= o1= 20.0000 + 1.0 6 c3a c3a n3o 21.0495 + 1.0 6 c4 c4 o2n 11.4318 + 1.0 6 h1 c4 n3o 3.3770 + 1.0 6 h1 c4 o2n 23.1979 + 1.0 6 c3a n3o o1= 93.7948 + 1.0 6 o2n n3o o1= 80.0000 + 1.0 6 c4 n3o o1= 48.1403 + 1.0 6 h1 n3o o1= 14.8226 + 1.0 6 o1= n3o o1= 265.7106 + 1.0 7 c3' o2 c3a 69.5999 + 1.0 7 c3' c4 h1 2.2522 + 1.0 7 c3' n3m c3' 25.9530 + 1.0 7 c3a c4 o2 0.0000 + 1.0 7 c3a o2 c3a 0.0000 + 1.0 7 c3' c3a c3a 37.8749 + 1.0 7 c3a c3' n3m 0.0000 + 1.0 7 c3a c3' o1= 116.9445 + 1.0 7 c3a c3a n3m 37.8749 + 1.0 7 c3a n3m c3' 0.0000 + 1.0 7 o1= c3' o2 210.1813 + 1.0 7 c4 c3' o1= 77.5201 + 1.0 7 c4 c3' o2 19.1069 + 1.0 7 n3m c3' o1= 138.4954 + 1.0 9 h1 n2z n2t 14.9026 + 1.0 9 n2z n2t n1t 204.9909 + 1.0 9 n2t n2z c4 84.2075 + 1.0 9 n2z c4 h1 18.4621 + 1.0 9 n2z c4 c4 36.9309 + 1.0 10 h1 c4 si4 1.6561 + 1.0 10 c3a c3a si4 21.3938 + 1.0 10 c3a si4 h1 3.9264 + 1.0 10 c4 si4 c4 3.7419 + 1.0 10 c4 si4 h1 3.9340 + 1.0 10 c4 si4 si4 2.3030 + 1.0 10 h1 si4 h1 4.6408 + 1.0 10 h1 si4 si4 3.5172 + 1.0 10 si4 si4 si4 6.0704 + + +#bond-bond_1_3 compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K L K(b,b') +!--- --- ----- ----- ----- ----- -------- + 1.0 1 c3a c3a c3a c3a 53.0000 + 1.0 1 c3a c3a c3a c4 2.5085 + 1.0 1 c3a c3a c3a h1 -6.2741 + 1.0 1 c4 c3a c3a h1 0.8743 + 1.0 1 h1 c3a c3a h1 -1.7077 + 1.0 1 c3a c3a c4 h1 -3.4826 + 1.0 3 c3a c3a c3a o2 -2.2436 + 1.0 3 h1 c3a c3a o2 -2.0517 + 1.0 3 c3a c3a o2 h1 1.1590 + + +#bond-angle compass + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c3a c3a c3a 28.8708 + 1.0 1 c3a c3a c4 31.0771 47.0579 + 1.0 1 c3a c3a h1 20.0033 24.2183 + 1.0 1 c3a c4 h1 26.4608 11.7717 + 1.0 1 c4 c4 c4 8.0160 + 1.0 1 c4 c4 h1 20.7540 11.4210 + 1.0 1 h1 c4 h1 18.1030 + 1.0 2 h1 o2z si4 18.0902 31.0726 + 1.0 2 si4 o2z si4 28.6686 + 1.0 2 c4 si4 o2z 6.4278 20.5669 + 1.0 2 h1 si4 o2z 6.4278 20.5669 + 1.0 2 o2z si4 o2z 23.4380 + 1.0 3 c3a c3a o2 58.4790 107.6806 + 1.0 3 c4 c4 o2 2.6868 20.4033 + 1.0 3 h1 c4 o2 4.6189 55.3270 + 1.0 3 c3a o2 h1 53.8614 23.9224 + 1.0 3 c4 o2 c4 -2.8112 + 1.0 3 c4 o2 h1 28.5800 18.9277 + 1.0 4 c4 c4 n2= 19.2440 59.4220 + 1.0 4 h1 c4 n2= 6.4070 46.3730 + 1.0 4 h1 c4 p4= 19.8120 16.9400 + 1.0 4 c4 n2= h1 18.4860 7.8370 + 1.0 4 h1 n2= h1 8.4900 + 1.0 4 h1 n2= p4= 40.0630 90.7910 + 1.0 4 c4 p4= c4 12.8050 + 1.0 4 c4 p4= h1 11.1260 -19.4700 + 1.0 4 c4 p4= n2= -7.1280 26.3530 + 1.0 4 h1 p4= n2= -24.3830 72.9250 + 1.0 5 o1= n2o o1= -50.0000 + 1.0 5 o1= s2= o1= 45.0585 + 1.0 6 c3a c3a n3o 30.5211 59.8025 + 1.0 6 c4 c4 o2n 2.6868 20.4033 + 1.0 6 h1 c4 n3o 12.2491 30.5314 + 1.0 6 h1 c4 o2n 4.6189 55.3270 + 1.0 6 c3a n3o o1= 40.3757 92.1955 + 1.0 6 c4 n3o o1= 27.2141 93.9927 + 1.0 6 h1 n3o o1= -8.6275 58.6036 + 1.0 6 o1= n3o o1= 95.6936 + 1.0 7 c3' o2 c4 21.5366 -16.6748 + 1.0 7 c3' c4 h1 15.5988 14.6287 + 1.0 7 c3' n3m c3' 20.0533 + 1.0 7 c3' c3a c3a 23.6977 45.8865 + 1.0 7 c3a c3a n3m 35.8865 53.6977 + 1.0 7 c3a c3' o1= 72.8758 76.1093 + 1.0 7 o1= c3' o2 79.4497 57.0987 + 1.0 7 c4 c3' o1= 31.8455 46.6613 + 1.0 7 c4 c3' o2 1.3435 4.6978 + 1.0 7 n3m c3' o1= 62.7124 52.4045 + 1.0 9 h1 n2z n2t 37.4419 141.1218 + 1.0 9 n2z n2t n1t 25.5611 1.2222 + 1.0 9 n2t n2z c4 195.9722 88.2679 + 1.0 9 n2z c4 h1 61.9652 3.3182 + 1.0 9 n2z c4 c4 67.8888 34.8803 + 1.0 10 c3a c3a si4 14.5831 23.7679 + 1.0 10 h1 c4 si4 16.6908 18.2764 + 1.0 10 c3a si4 h1 22.5947 8.7811 + 1.0 10 c4 si4 c4 18.5805 + 1.0 10 c4 si4 h1 13.3961 7.4104 + 1.0 10 c4 si4 si4 16.9455 11.4377 + 1.0 10 h1 si4 h1 9.3467 + 1.0 10 h1 si4 si4 5.6630 2.0706 + 1.0 10 si4 si4 si4 8.9899 + + +#torsion_3 compass + +> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ + 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 + 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 + 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 + 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 + 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 + 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 + 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 + 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 + 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 + 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 + 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 + 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 + 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 + 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 + 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 + 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 + 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 + 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 + 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 + 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 + 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 + 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 + 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 + 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 + 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 + 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 + 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 + 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + + +#end_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 + 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 + 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 + 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 + 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 + 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 + + +#middle_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- -------- ------- ------- + 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 + 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 + 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 + 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 + 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 + 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 + 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 + 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 + 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 + 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 + 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 + 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 + 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 + 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 + 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 + 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 + 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 + 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 + 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 + 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 + 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 + 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 + 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 + 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 + 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 + 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 + 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 + 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 + 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 + 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 + 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 + + +#angle-torsion_3 compass + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 + 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 + 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 + 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 + 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 + 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 + 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 + 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 + 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 + 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 + 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 + 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 + + +#wilson_out_of_plane compass + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 1.0 1 c3a c3a c3a c3a 7.1794 0.0 + 1.0 1 c3a c3a c3a c4 7.8153 0.0 + 1.0 1 c3a c3a c3a h1 4.8912 0.0 + 1.0 3 c3a c3a c3a o2 13.0421 0.0 + 1.0 4 c3a c3a c3a n2= 8.0000 0.0 + 1.0 4 c3a c3a c3a p4= 6.7090 0.0 + 1.0 6 c3a c3a c3a n3o 0.9194 0.0 + 1.0 6 c3a n3o o1= o1= 36.2612 0.0 + 1.0 6 c4 n3o o1= o1= 44.3062 0.0 + 1.0 6 h1 n3o o1= o1= 38.5581 0.0 + 1.0 6 o1= n3o o1= o2 45.0000 0.0 + 1.0 7 c3' c3' n3m c3a 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 17.0526 0.0 + 1.0 7 c3' n3m c3' c3a 0.0000 0.0 + 1.0 7 c3a c3a n3m c3a 17.0526 0.0 +!1.0 7 c3a c3a c3a n3m 17.0526 0.0 + 1.0 7 c3a c3' n3m o1= 30.0000 0.0 +!1.0 7 c3a c3a c3' c3a 17.0526 0.0 +!1.0 7 c3a c3' o1= n3m 30.0000 0.0 + 1.0 7 c3a o1= c3' n3m 30.0000 0.0 + 1.0 7 c4 c3' o2 o1= 46.9264 0.0 + 1.0 10 c3a c3a si4 c3a 5.3654 0.0 + + +#angle-angle compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 + 1.0 1 c3a c3a h1 c3a 0.0000 + 1.0 1 c4 c4 c3a h1 2.0403 + 1.0 1 h1 c4 c3a h1 3.0118 + 1.0 1 c3a c4 c4 h1 -1.8202 + 1.0 1 c4 c4 c4 c4 -0.1729 + 1.0 1 c4 c4 c4 h1 -1.3199 + 1.0 1 h1 c4 c4 h1 -0.4825 + 1.0 1 c3a c4 h1 c4 1.0827 + 1.0 1 c3a c4 h1 h1 2.3794 + 1.0 1 c4 c4 h1 c4 0.1184 + 1.0 1 c4 c4 h1 h1 0.2738 + 1.0 1 h1 c4 h1 h1 -0.3157 + 1.0 3 c3a c3a c3a o2 0.0000 + 1.0 3 c3a c3a o2 c3a 0.0000 + 1.0 3 c4 c4 c4 o2 -0.8330 + 1.0 3 h1 c4 c4 o2 2.5926 + 1.0 3 c4 c4 h1 o2 3.9177 + 1.0 3 h1 c4 h1 o2 2.4259 + 1.0 3 c4 c4 o2 c4 -3.5744 + 1.0 3 c4 c4 o2 h1 0.1689 + 1.0 3 h1 c4 o2 h1 2.1283 + 1.0 4 h1 c4 c4 n2= 1.0910 + 1.0 4 c4 c4 h1 n2= 2.7530 + 1.0 4 h1 c4 h1 n2= 1.7680 + 1.0 4 c4 c4 n2= h1 -1.3060 + 1.0 4 h1 c4 n2= h1 -2.9470 + 1.0 7 h1 c4 c3' o2 4.7955 + 1.0 7 c3' c4 h1 h1 -1.7653 + 1.0 11 h1 c4 c3' h1 0.0 + 1.0 10 h1 c4 h1 si4 0.0000 + 1.0 10 h1 c4 si4 h1 2.2050 + 1.0 10 c4 si4 c4 h1 3.3827 + 1.0 10 c4 si4 c4 si4 1.3465 + 1.0 10 h1 si4 c4 h1 4.6809 + 1.0 10 si4 si4 c4 si4 -5.6849 + 1.0 10 c4 si4 h1 c4 2.7963 + 1.0 10 c4 si4 h1 h1 4.4559 + 1.0 10 c4 si4 h1 si4 3.4758 + 1.0 10 h1 si4 h1 h1 2.0665 + 1.0 10 si4 si4 h1 si4 3.4924 + 1.0 10 c4 si4 si4 c4 2.0805 + 1.0 10 c4 si4 si4 h1 -2.9623 + 1.0 10 c4 si4 si4 si4 4.5272 + 1.0 10 h1 si4 si4 h1 1.6082 + 1.0 10 si4 si4 si4 h1 4.1996 + + +#angle-angle-torsion_1 compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) + +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a c4 -14.4097 + 1.0 1 c3a c3a c3a h1 -4.8141 + 1.0 1 c4 c3a c3a h1 4.4444 + 1.0 1 h1 c3a c3a h1 0.3598 + 1.0 1 c3a c3a c4 h1 -5.8888 + 1.0 1 c4 c4 c4 c4 -22.0450 + 1.0 1 c4 c4 c4 h1 -16.1640 + 1.0 1 h1 c4 c4 h1 -12.5640 + 1.0 3 c3a c3a c3a o2 -21.0247 + 1.0 3 h1 c3a c3a o2 4.2296 + 1.0 3 c3a c3a o2 h1 -4.6072 + 1.0 3 c4 c4 c4 o2 -29.0420 + 1.0 3 h1 c4 c4 o2 -20.2006 + 1.0 3 o2 c4 c4 o2 -14.0484 + 1.0 3 c4 c4 o2 c4 -19.0059 + 1.0 3 c4 c4 o2 h1 -12.1038 + 1.0 3 h1 c4 o2 c4 -16.4438 + 1.0 3 h1 c4 o2 h1 -10.5093 + 1.0 4 c4 c4 c4 n2= 0.0000 + 1.0 4 h1 c4 c4 n2= -27.5060 + 1.0 4 c4 c4 n2= h1 -8.8980 + 1.0 4 h1 c4 n2= h1 -9.6280 + 1.0 4 h1 c4 p4= c4 -25.5460 + 1.0 4 h1 c4 p4= h1 -16.0180 + 1.0 4 h1 c4 p4= n2= -19.9340 + 1.0 4 h1 n2= p4= c4 -11.1020 + 1.0 4 h1 n2= p4= h1 -3.7880 + 1.0 6 c3a c3a c3a n3o -34.9681 + 1.0 6 h1 c3a c3a n3o 2.1508 + 1.0 6 c3a c3a n3o o1= -18.0436 + 1.0 6 h1 c4 n3o o1= -16.2615 + 1.0 7 o1= c3' n3m c3' -3.3556 + 1.0 7 c4 c4 o2 c3' -15.7082 + 1.0 7 h1 c4 o2 c3' -13.1500 + 1.0 7 c4 c3' o2 c4 -12.2070 + 1.0 7 o1= c3' o2 c4 -32.9368 + 1.0 7 o1= c3' c4 h1 -23.1923 + 1.0 7 o2 c3' c4 h1 -13.9734 + 1.0 10 c4 si4 c4 h1 -17.5802 + 1.0 10 h1 si4 c4 h1 -12.9341 + 1.0 10 h1 c4 si4 si4 -13.3679 + 1.0 10 c4 si4 si4 h1 -16.9141 + 1.0 10 h1 si4 si4 h1 -10.8232 + 1.0 10 h1 si4 si4 si4 -12.2900 + + +#nonbond(9-6) compass + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@combination sixth-power +@type r-eps + +!Ver Ref I r eps +!---- --- ---- --------- --------- + 1.0 1 c3a 3.9150 0.0680 + 1.0 1 c4 3.8540 0.0620 + 1.0 1 c43 3.8540 0.0400 + 1.0 1 c44 3.8540 0.0200 + 1.0 1 h1 2.8780 0.0230 + 1.0 2 o2z 3.3000 0.0800 + 1.0 2 si4 4.4050 0.1980 + 1.0 2 si4c 4.2900 0.1310 + 1.0 3 c4o 3.8150 0.0680 + 1.0 3 h1o 1.0870 0.0080 + 1.0 3 o2 3.3000 0.0800 + 1.0 3 o2e 3.3000 0.1200 + 1.0 3 o2h 3.5800 0.0960 + 1.0 4 n2= 3.8300 0.0960 + 1.0 4 p4= 4.2950 0.0650 + 1.0 5 he 2.9000 0.0050 + 1.0 5 ne 3.2000 0.0550 + 1.0 5 ar 3.8800 0.2000 + 1.0 5 kr 4.3000 0.2800 + 1.0 5 xe 4.2600 0.3900 + 1.0 5 h1h 1.4210 0.0216 + 1.0 5 n1n 3.8008 0.0598 + 1.0 5 c1o 4.0120 0.0530 + 1.0 5 o1o 3.4758 0.0780 + 1.0 5 o1c 3.6020 0.0850 + 1.0 5 n1o 3.4600 0.1280 + 1.0 5 o1n 3.3000 0.1560 + 1.0 5 c2= 3.9150 0.0680 + 1.0 5 s2= 4.0470 0.1250 + 1.0 5 n2o 3.5290 0.3330 + 1.0 5 o1= 3.4300 0.1920 + 1.0 5 o1=* 3.3600 0.0670 + 1.0 5 s1= 4.0070 0.3130 + 1.0 6 n3o 3.7600 0.0480 + 1.0 6 o12 3.4000 0.0480 + 1.0 6 o2n 3.6500 0.2000 + 1.0 7 c3' 3.9000 0.0640 + 1.0 7 n3m 3.7200 0.1500 + 1.0 7 o2s 3.3000 0.0960 + 1.1 8 c4o 3.8700 0.0748 + 1.1 8 c41o 3.8700 0.1080 + 1.1 8 c43o 3.6700 0.0498 + 1.0 9 c4z 3.6500 0.0800 + 1.0 9 n1z 3.5200 0.0850 + 1.0 9 n2t 3.3000 0.0500 + 1.0 9 n2z 3.4000 0.1200 + + +#bond_increments compass + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 1.0 1 c3a c3a 0.0000 0.0000 + 1.0 1 c3a c4 0.0000 0.0000 + 1.0 1 c3a h1 -0.1268 0.1268 + 1.0 1 c4 c4 0.0000 0.0000 + 1.0 1 c4 h1 -0.0530 0.0530 + 1.0 2 o2z si4 -0.2225 0.2225 + 1.0 3 c3a o2e 0.0420 -0.0420 + 1.0 3 c3a o2h 0.0420 -0.0420 + 1.0 3 c4 o2e 0.1600 -0.1600 + 1.0 3 c4 o2h 0.1600 -0.1600 + 1.0 3 h1 o2 0.4200 -0.4200 + 1.0 3 h1 o2h 0.4200 -0.4200 + 1.0 4 c3a n2= 0.1990 -0.1990 + 1.0 4 c3a p4= -0.0600 0.0600 + 1.0 4 c4 n2= 0.3450 -0.3450 + 1.0 4 c4 p4= -0.0500 0.0500 + 1.0 4 cl1p p4= -0.1200 0.1200 + 1.0 4 f1p p4= -0.1800 0.1800 + 1.0 4 h1 n2= 0.3280 -0.3280 + 1.0 4 h1 p4= -0.0500 0.0500 + 1.0 4 n2= n2= 0.0000 0.0000 + 1.0 4 n2= n3 0.0250 -0.0250 + 1.0 4 n2= o2 -0.0430 0.0430 + 1.0 4 n2= p4= -0.3500 0.3500 + 1.0 4 n3 p4= -0.1200 0.1200 + 1.0 4 o2 p4= -0.1400 0.1400 + 1.0 5 c1o o1c -0.0203 0.0203 + 1.0 5 c2= o1= 0.4000 -0.4000 + 1.0 5 c2= s1= 0.0258 -0.0258 + 1.0 5 n2o o1= 0.0730 -0.0730 + 1.0 5 h1h h1h 0.0000 0.0000 + 1.0 5 n1n n1n 0.0000 0.0000 + 1.0 5 n1o o1n 0.0288 -0.0288 + 1.0 5 o1= s2= -0.2351 0.2351 + 1.0 5 o1o o1o 0.0000 0.0000 + 1.0 6 c3a n3o 0.2390 -0.2390 + 1.0 6 c4 n3o 0.2100 -0.2100 + 1.0 6 c4 o2n 0.3170 -0.3170 + 1.0 6 h1 n3o 0.1880 -0.1880 + 1.0 6 n3o o1= 0.4280 -0.4280 + 1.0 6 n3o o2n 0.0010 -0.0010 + 1.0 7 c3' o2e 0.1120 -0.1120 + 1.0 7 c3' c4 0.0000 0.0000 + 1.0 7 c3' o1= 0.4500 -0.4500 + 1.0 7 c3' c3a 0.0350 -0.0350 + 1.0 7 c3' n3m 0.0000 0.0000 + 1.0 7 c3a n3m 0.0950 -0.0950 + 1.1 8 h1 o2h 0.4100 -0.4100 + 1.0 9 n2z c4 -0.3110 0.3110 + 1.0 9 n2z h1 -0.3350 0.3350 + 1.0 9 n2t n1t 0.3860 -0.3860 + 1.0 9 n2t n2z 0.2470 -0.2470 + 1.0 10 c3a si4 -0.1170 0.1170 + 1.0 10 c4 si4 -0.1350 0.1350 + 1.0 10 h1 si4 -0.1260 0.1260 + +#templates compass + +type: ? + ! anything + template: (>*) +end_type + +type: ar + ! Argon atom + template: (>Ar) +end_type + +type:c1o + ! Carbon in CO + template: [>C[~O]] +end_type + +type:c2= + ! Carbon in =C= (e.g. CO2, CS2) + template: [>C[~*][~*]] +end_type + +type:c3' + ! Carbonyl carbon [one polar substituent such as O,N] + ! e.g. amide, acid and ester + template: (>C (~O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:c3a + ! SP2 aromatic carbon + template:(>C(~*)(~*)(~*)) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + end_test +end_type + +type:c3a + ! Transferred from pcff - may not be required. + ! This is used for aromatic carbons that fail the aromaticity test because + ! the current ring checker is too lame to figure on a ring with more than + ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict + ! with the above 'c3a' definition. This can be removed when the ring checker + ! is made more robust. + template: [>C(-*)(:*)(:*)] + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type:c4 + ! generic SP3 carbon + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:c41o + ! Carbon, sp3, in methanol (and dimethyl ether?) + template: [>C(-O(-*))(-H)(-H)(-H)] + atom_test:1 + hybridization:SP3 + end_test + atom_test:3 + allowed_elements:C,H +end_type + +type: c43 + ! sp3 carbon with 1 h and 3 heavy atoms + template: (>C(-H)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:c43o + ! Carbon, sp3, in secondary alcohols + template: [>C(-O(-H))(-H)(-C)(-C)] + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c44 + ! sp3 carbon with four heavy atoms attached + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:2 + disallowed_elements:H + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: c4o + ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) + template: (>C(-O)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c4z + ! Carbon, sp3, bonded to -N3 (azides) + template: (>C(-N(~N(~N)))(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:h1 + ! nonpolar hydrogen + template: (>H (-*) ) + atom_test:2 + allowed_elements:C,Si + end_test +end_type + +type:h1h + ! Hydrogen in H2 + template: [>H[-H]] +end_type + +type:h1o + ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) + template: (>H(-*)) + atom_test:2 + allowed_elements:O,N,F + end_test +end_type + +type: he + ! Helium atom + template: (>He) +end_type + +type: kr + ! Krypton atom + template: (>Kr) +end_type + +type:n1n + ! Nitrogen in N2 + template: [>N[~N]] +end_type + +type:n1o + ! Nitrogen in NO + template: [>N[~O]] +end_type + +type:n1z + ! Nitrogen, terminal atom in -N3 + template: [>N[~N[~N(~*)]]] +end_type + +type:n2= + ! Nitrogen (in phosphazenes, or generic???) + template: [>N(~*)(~*)] +end_type + +type:n2o + ! Nitrogen in NO2 + template: [>N[~O][~O]] +end_type + +type:n2t + ! Nitrogen, central atom in -N3 + template: [>N[~N][~N(~*)]] +end_type + +type:n2z + ! Nitrogen, first atom in -N3 + template: (>N[~N[~N]](~*)) +end_type + +type: n3m + ! sp3 nitrogen in amides without hydrogen + template: (>N(-C[=O])(-C)(-C)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: n3o + ! Nitrogen in nitro group + template: (>N[~O][~O](~O(~C))) +end_type + +type: ne + ! Neon atom + template: (>Ne) +end_type + +type:o1= + ! Oxygen in NO2 and SO2 [and carbonyl] + template: (>O(~*)) + atom_test:2 + allowed_elements:N,S,C + end_test +end_type + +type:o1=* + ! Oxygen in CO2 + template: [>O[~C[~O]]] +end_type + +type:o12 + ! Oxygen in nitro group -NO2 + template: [>O[~N[~O](~*)]] +end_type + +type:o1c + ! Oxygen in CO + template: [>O[~C]] +end_type + +type:o1n + ! Oxygen in NO + template: [>O[~N]] +end_type + +type:o1o + ! Oxygen in O2 + template: [>O[~O]] +end_type + +type:o2 + ! Generic oxygen with two bonds attached + template: [>O(~*)(~*)] +end_type + +type:o2e + ! Ether oxygen + template: [>O(-C)(-C)] + atom_test: 1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:o2h + ! Hydroxyl oxygen + template: (>O[-H](~*)) +end_type + +type:o2n + ! Oxygen in nitrates + template: (>O[~N[~O][~O]](~C)) +end_type + +type:o2s + ! Ester oxygen + template: (>O[~C[~O](~*)](~C)) +end_type + +type: o2z + ! Oxygen in siloxanes and zeolites + template: (>O(-Si)(-*) ) + atom_test: 3 + allowed_elements: Si, H + end_test +end_type + +type: p4= + ! Phosphorous [in phosphazenes] + template: (>P(~*)(~*)(~*)(~*)) +end_type + +type:s1= + ! Sulfur in CS2 + template: [>S[~C[~S]]] +end_type + +type:s2= + ! Sulfur in SO2 + template: [>S[~O][~O]] +end_type + +type: si4 + ! Generic silicon with four bonds attached + template: (>Si(-*)(-*)(-*)(-*)) +end_type + +type: si4c + ! A subset of si4, non-hydrogen atom attached [siloxanes??] + template: (>Si(-O)(-*)(-*)(-*)) + atom_test: 3 + allowed_elements: O, C + end_test + atom_test: 4 + allowed_elements: O, C + end_test + atom_test: 5 + allowed_elements: O, C + end_test +end_type + +type: xe + ! Xenon atom + template: (>Xe) +end_type + +precedence: +(? + (ar) + (c1o) + (c2=) + (c3a) (c3') + (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) + (h1) (h1h) (h1o) + (he) + (kr) + (n1n) (n1o) (n1z) + (n2= (n2o) (n2t) (n2z) ) + (n3m) (n3o) + (ne) + (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) + (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) + (p4=) + (s1=) + (s2=) + (si4 (si4c) ) + (xe) +) +end_precedence + + + +#reference 1 +@Author tester +@Date 01-Jun-09 +Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) + +This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that +we neither support this version, nor make any warranty as to the correctness of the parameters. +We have checked the numbers against the literature, but of course there may still be errors, +including errors of interpretation. Also, the current version of COMPASS may well be different +that that originally published. + +If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com + +#reference 2 +@Author tester +@Date 27-Jun-09 +Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) + +#reference 3 +@Author tester +@Date 27-Jun-09 +Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) + +#reference 4 +@Author tester +@Date 30-Jun-09 +Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) + +#reference 5 +@Author tester +@Date 28-Jun-09 +Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) + +#reference 6 +@Author tester +@Date 29-Jun-09 +Parameters for nitrate esters from JPC B104, 2477-89 (2000) + +#reference 7 +@Author tester +@Date 30-Jun-09 +Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) + +#reference 8 +@Author tester +@Date 30-Jun-09 +Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) + +#reference 9 +@Author tester +@Date 30-Jun-09 +Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) + +#reference 10 +@Author tester +@Date 02-Jul-09 +Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) diff --git a/tools/msi2lmp/biosym_frc_files/cvff.frc b/tools/msi2lmp/biosym_frc_files/cvff.frc new file mode 100644 index 0000000000..e3791aa86d --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/cvff.frc @@ -0,0 +1,4716 @@ +!BIOSYM forcefield 1 + +#version cvff.frc 1.2 13-Dec-90 +#version cvff.frc 1.3 28-Feb-91 +#version cvff.frc 1.4 12-Mar-91 +#version cvff.frc 1.5 19-Mar-91 +#version cvff.frc 1.6 17-Jul-91 +#version cvff.frc 1.7 15-Oct-91 +#version cvff.frc 1.8 07-Nov-91 +#version cvff.frc 1.9 09-Mar-92 +#version cvff.frc 2.0 22-Jul-92 +#version cvff.frc 2.1 02-Sep-92 +#version cvff.frc 2.2 11-Sep-94 +#version cvff.frc 2.3 29-Jul-93 +#version cvff.frc 2.4 01-Mar-02 + +! Currently Insight does not handle version numbers on lines correctly. +! It uses the first occurence of a line, so when making changes you +! can either comment the original out temporarily or put the correct +! line first. + + + +#define cvff_nocross_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nocross + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + + +#atom_types cvff + +> Atom type definitions for any variant of cvff +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. + 1.0 1 d 2.014000 D 1 General Deuterium Atom + 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N + 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O + 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P + 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S + 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule + 2.3 25 hspc 1.007970 H 1 Hydrogen in SPC water molecule + 2.3 25 htip 1.007970 H 1 Hydrogen in TIP water molecule + 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment + 1.0 1 lp 0.001097 L 1 Lone Pair (massless) + 1.1 2 lp 1.000000 L 1 Lone Pair + 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations + 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon + 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 2.0 18 hw 1.007970 H 1 Hydrogen in water molecule + 2.0 18 dw 2.014000 D 1 Deuterium in heavy water + 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon + 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine + 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group + 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides + 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides + 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) + 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2) + 2.0 18 c+ 12.011150 C 3 C in guanidinium group + 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group + 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3) + 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group + 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N + 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms + 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms + 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring + 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene + 1.0 1 c= 12.011150 C 3 Non-aromatic end doubly bonded carbon + 2.0 19 c=1 12.011150 C 3 Non-aromatic, next to end doubly bonded carbon + 2.0 19 c=2 12.011150 C 3 Non-aromatic doubly bonded carbon + 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond + 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+) + 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment + 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals + 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring + 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring + 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen + 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens + 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens + 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group) + 2.3 23 no 14.006700 N 3 Sp2 nitrogen in nitro group + 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2)) + 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds) + 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents + 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents + 1.0 1 n= 14.006700 N 2 Non-aromatic end double bonded nitrogen + 2.0 19 n=1 14.006700 N 2 Non-aromatic, next to end doubly bonded carbon + 2.0 19 n=2 14.006700 N 2 Non-aromatic doubly bonded nitrogen + 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond + 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2 + 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine + 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+) + 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment + 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines + 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring + 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring + 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring + 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring + 2.0 18 nb 14.006700 N 3 Sp2 nitrogen in aromatic amines + 2.0 18 nn 14.006700 N 3 Sp2 nitrogen in aromatic amines + 2.0 18 npc 14.006700 N 3 Sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 2.0 18 nh 14.006700 N 3 Sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 18 nho 14.006700 N 3 Sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 18 nh+ 14.006700 N 3 Protonated nitrogen in 6- membered ring with hydrogen attached + 2.0 18 n+ 14.006700 N 4 Sp3 nitrogen in protonated amines + 2.0 18 nr 14.006700 N 3 Sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group + 1.0 1 o 15.999400 O 2 Sp3 oxygen in ether or ester groups + 1.8 14 oz 15.999400 O 1 Oxygen in Zeolite + 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group + 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group + 1.0 1 o* 15.999400 O 2 Oxygen in water molecule + 2.3 25 ospc 15.999400 O 2 Oxygen in SPC water molecule + 2.3 25 otip 15.999400 O 2 Oxygen in TIP3P water molecule + 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan + 1.0 1 of 15.999400 O 2 Oxygen + 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment + 2.0 18 oc 15.999400 O 2 Sp3 oxygen in ether or acetals + 2.0 18 oe 15.999400 O 2 Sp3 oxygen in ester + 2.0 18 o3e 15.999400 O 2 Sp3 oxygen in three membered ring + 2.0 18 o4e 15.999400 O 2 Sp3 oxygen in four membered ring + 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group + 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond + 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group + 1.3 6 sp 32.064000 S 2 Sulfur in thiophene + 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group + 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment + 2.0 18 sc 32.064000 S 2 Sp3 sulfur in methionines (C-S-C) group + 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring + 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring + 2.0 18 s- 32.064000 S 1 Partial double sulfur bonded to something then bonded to another +! Partial double oxygen or sulfur + 1.0 1 p 30.973800 P 4 General phosphorous atom + 1.8 14 pz 30.973800 P 1 Phosphorous atom in ALPO type structure + 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment + 2.0 18 ca+ 40.079800 Ca Calcium ion Ca2+, mass = mass of Ca - 2*electron mass. + 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon + 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon + 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon + 1.3 4 i 126.9045 I 1 Covalently bound Iodine + 1.0 1 si 28.086000 Si 4 Silicon + 1.8 14 sz 28.086000 Si 1 Silicon atom in a Zeolite or Silicate + 1.0 1 nu 12.000000 D NULL atom for relative free energy + 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl- + 1.0 1 Br 79.904000 Br 1 Bromide ion Br- + 1.0 1 Na 22.989800 Na 1 Sodium ion + 1.3 9 ar 39.948 Ar 0 Argon atom + 2.4 30 he 4.002600 He 0 Helium atom + 2.1 26 al 26.982000 Al 0 Aluminium in alumino-silicate + 2.1 26 az 26.982000 Al 0 Aluminium in alumino-silicate + 2.1 26 Al 26.982000 Al 0 Aluminium metal + 2.1 26 Na 22.990000 Na 0 Sodium metal + 2.1 26 Pt 195.090000 Pt 0 Platinum metal + 2.1 26 Pd 106.400000 Pd 0 Palladium metal + 2.1 26 Au 196.967000 Au 0 Gold metal + 2.1 26 Ag 107.868000 Ag 0 Silver metal + 2.1 26 Sn 118.690000 Sn 0 Tin metal + 2.1 26 K 39.102000 K 0 Potassium metal + 2.1 26 Li 6.940000 Li 0 Lithium metal + 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal + 2.1 26 Fe 55.847000 Fe 0 Iron metal + 2.1 26 W 183.850000 W 0 Tungsten metal + 2.1 26 Ni 58.710000 Ni 0 Nickel metal + 2.1 26 Cr 51.996000 Cr 0 Chromium metal + 2.1 26 Cu 63.546000 Cu 0 Copper metal + 2.1 26 Pb 207.200000 Pb 0 Lead metal + 2.1 27 mg 100.000000 mg 0 Magnesium + + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 d h h h h h + 1.0 1 hp h h h h h + 2.0 18 hc h h h h h + 1.0 1 hs h hs hs hs hs + 1.0 1 hn hn hn hn hn hn + 1.0 1 ho hn ho ho ho ho + 2.0 18 hi hn hn hn hn hn + 2.0 18 h+ hn hn hn hn hn + 1.0 1 h* h* h* h* h* h* + 2.3 25 hspc hspc hspc hspc hspc hspc + 2.3 25 htip htip htip htip htip htip + 2.0 18 hw h* h* h* h* h* + 2.0 18 dw h* h* h* h* h* + 1.0 1 h$ h$ h$ h$ h$ h$ + 1.0 1 lp h lp h h h + 1.0 24 c cg c c c c + 2.0 24 co cg c c c c + 2.0 24 c3m cg c c c c + 2.0 24 c4m cg c c c c + 2.0 18 coh cg c c c c + 2.0 18 c3h cg c c c c + 2.0 18 c4h cg c c c c + 1.0 1 cg cg c c c c + 1.0 1 ca cg c c c c + 1.0 1 cn cg c c c c + 1.0 1 c3 cg c c c c + 1.0 1 c2 cg c c c c + 1.0 1 c1 cg c c c c + 1.0 1 c' c' c' c' c' c' + 2.0 18 c" c' c' c' c' c' + 2.0 21 c* c' c' c' c' c' + 1.0 1 cp c' cp cp cp cp + 1.0 1 c5 c' c5 c5 cp cp + 1.3 6 cs c' cs cs cs cs + 1.0 1 cr c' cr c' cr c' + 2.0 18 c+ c' cr c' cr c' + 1.0 1 c- c' c' c' c' c' + 1.0 1 c= c' c= c= c= c= + 2.0 19 c=1 c' c=1 c= c=1 c= + 2.0 19 c=2 c' c=2 c= c=2 c= + 1.0 1 ct c' ct ct ct ct + 1.0 1 ci c' ci c5 cp cp + 1.0 1 c$ c$ c$ c$ c$ c$ + 1.0 1 n n n n n n + 2.3 23 no n no no no no + 2.0 18 n3n n n n n n + 2.0 18 n4n n n n n n + 1.0 1 n2 n n2 n n2 n2 + 1.0 1 n3 n n3 n3 n3 n3 + 2.0 18 na n n3 n3 n3 n3 + 2.0 18 n3m n n3 n3 n3 n3 + 2.0 18 n4m n n3 n3 n3 n3 + 1.0 1 n4 n n4 n3 n3 n3 + 2.0 18 n+ n n4 n3 n3 n3 + 2.0 18 nn n n3 n3 n3 n3 + 2.0 18 nb n n3 n3 n3 n3 + 1.0 1 np n np np np np + 1.0 1 n= n n= np np np + 2.0 19 n=1 n n=1 np np np + 2.0 19 n=2 n n=2 np np np + 1.0 1 nt n nt nt nt nt + 1.3 4 nz n nz nz nz nz + 1.0 1 n1 n n1 n n n + 1.0 1 ni n ni np np np + 2.0 18 nh n np np np np + 2.0 18 npc n np np np np + 2.0 18 nho n np np np np + 2.0 18 nh+ n nh+ np np np + 2.0 18 nr n n2 n2 n2 n2 + 1.0 1 n$ n$ n$ n$ n$ n$ + 1.0 1 o' o' o' o' o' o' + 1.0 1 o o' o o o o' + 1.8 14 oz oz oz oz oz oz + 1.0 1 o- o' o- o- o' o' + 1.0 1 oh o' oh o o o' + 1.0 1 o* o* o* o* o* o* + 2.3 25 ospc ospc ospc o* o* o* + 2.3 25 otip otip otip o* o* o* + 1.3 8 op o' op op op op + 1.0 1 of o' oh o of o' + 1.0 1 o$ o$ o$ o$ o$ o$ + 2.0 18 oc o' o o o o' + 2.0 18 oe o' o o o o' + 2.0 18 o3e o' o o o o' + 2.0 18 o4e o' o o o o' + 1.0 1 s s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s sh sh sh sh + 1.3 7 s' s' s' s' s' s' + 1.3 6 sp s' sp sp sp sp + 1.0 1 s$ s$ s$ s$ s$ s$ + 2.0 18 sc s s s s s + 2.0 18 s3e s s s s s + 2.0 18 s4e s s s s s + 1.0 1 p p p p p p + 1.8 14 pz p p p p p + 1.0 1 p$ p$ p$ p$ p$ p$ + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 f f f f f f + 1.3 4 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.8 14 sz sz sz sz sz sz + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.3 9 ar ar ar ar ar ar + 2.4 30 he he he he he he + 2.1 26 al sz al si si si + 2.1 26 az sz az sz sz sz + 2.1 26 Al Al Br c c c + 2.1 26 Pt Pt Br c c c + 2.1 26 Pd Pd Br c c c + 2.1 26 Au Au Br c c c + 2.1 26 Ag Ag Br c c c + 2.1 26 Sn Na Br c c c + 2.1 26 K K Br c c c + 2.1 26 Li Li Br c c c + 2.1 26 Mo Mo Br c c c + 2.1 26 Fe Fe Br c c c + 2.1 26 W W Br c c c + 2.1 26 Ni Ni Br c c c + 2.1 26 Cr Cr Br c c c + 2.1 26 Cu Cu Br c c c + 2.1 26 Pb Pb Br c c c + 2.1 27 mg mg sz sz sz sz + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.3 25 hspc hspc hspc h_ h_ h_ h_ h_ h_ h_ + 2.3 25 htip htip htip h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_ + 2.0 24 c cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 24 co cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 24 c3m cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 24 c4m cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 18 ni n ni np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_ + 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_ + 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_ + 2.3 23 no n n n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oz oz oz o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.3 25 otip otip otip o_ o_ o*_ o_ o_ o_ o_ + 2.3 25 ospc ospc ospc o_ o_ o*_ o_ o_ o_ o_ + 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_ + 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 pz p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ + 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 18 sz sz sz sz si_ si_ si_ si_ si_ si_ + 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.4 30 he he he he_ he_ he_ he_ he_ he_ he_ + 2.1 26 az si az az_ si_ si_ si_ si_ si_ si_ + 2.1 26 al si az az_ si_ si_ si_ si_ si_ si_ + 2.1 26 mg mg si si_ si_ si_ si_ si_ si_ si_ + 2.1 27 Al Al Al c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_ + 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_ + + + + +#hbond_definition cvff + + 1.0 1 distance 2.5000 + 1.0 1 angle 90.0000 + 1.0 1 donors hn h* hspc htip + 1.0 1 acceptors o' o o* ospc otip + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.3 23 no o- 1.2178 140.2486 2.0000 + 2.3 23 no cp 1.4720 87.8132 2.0000 + 2.3 23 c' cp 1.4720 87.8132 2.0000 + 1.0 1 c o 1.4250 68.3000 2.0000 + 1.0 1 c h 1.1050 108.6000 1.7710 + 1.0 1 c c 1.5260 88.0000 1.9150 + 1.0 1 c c' 1.5200 76.0000 1.9300 + 1.0 1 c' o' 1.2300 145.0000 2.0600 + 1.0 1 n hn 1.0260 93.0000 2.2800 + 1.0 1 n lp 1.0260 93.0000 2.2800 + 1.0 1 n c' 1.3200 97.0000 2.0000 + 1.0 1 n cr 1.3200 97.0000 2.0000 + 1.0 1 c n 1.4600 72.0000 2.2900 + 1.0 1 n1 cr 1.3200 97.0000 2.0000 + 1.0 1 n1 hn 1.0260 93.0000 2.2800 + 1.0 1 n1 lp 1.0260 93.0000 2.2800 + 1.0 1 c n1 1.4600 72.0000 2.2900 + 1.0 1 oh ho 0.9600 104.0000 2.2800 + 1.0 1 oh lp 0.9600 104.0000 2.2800 + 1.0 1 oh c 1.4200 96.0000 2.0000 + 1.0 1 o ho 0.9600 95.0000 2.2800 + 1.0 1 o lp 0.9600 95.0000 2.2800 + 1.0 1 c' h 1.1050 108.6000 1.7710 + 1.0 1 c' o 1.3700 100.0000 2.0000 + 1.0 1 c' oh 1.3700 100.0000 2.0000 + 1.0 1 c' o- 1.2500 135.0000 2.0000 + 1.0 1 cp h 1.0800 116.0000 1.7700 + 1.0 1 cp cp 1.3400 120.0000 2.0000 + 1.0 1 cp c 1.5100 76.0000 1.9300 + 1.0 1 cp oh 1.3700 96.0000 2.0000 + 1.0 1 sh hs 1.3300 87.5000 1.7700 + 1.0 1 sh lp 1.3300 87.5000 1.7700 + 1.0 1 c sh 1.8200 57.0000 2.0000 + 1.0 1 c s 1.8000 57.0000 2.0000 + 1.0 1 c s1 1.8000 57.0000 2.0000 + 1.0 1 s s 2.0000 45.0000 2.0000 + 1.0 1 s1 s1 2.0000 45.0000 2.0000 + 1.0 1 n2 hn 1.0260 88.0000 2.2800 + 1.0 1 n2 lp 1.0260 88.0000 2.2800 + 1.0 1 c n2 1.4700 68.0000 2.2900 + 1.0 1 n2 c' 1.3200 97.0000 2.0000 + 1.0 1 n2 cr 1.3200 97.0000 2.0000 + 1.0 1 n2 cp 1.3200 97.0000 2.0000 + 1.0 1 n3 hn 1.0260 88.0000 2.2800 + 1.0 1 n3 lp 1.0260 88.0000 2.2800 + 1.0 1 c n3 1.4700 68.0000 2.2900 + 1.0 1 n4 hn 1.0260 88.0000 2.2800 + 1.0 1 n4 lp 1.0260 88.0000 2.2800 + 1.0 1 c n4 1.4700 68.0000 2.2900 + 1.0 1 cp np 1.2600 140.0000 2.0000 + 1.0 1 np hn 1.0260 93.0000 2.2800 + 1.0 1 np lp 1.0260 93.0000 2.2800 + 1.0 1 cp c5 1.3400 70.0000 2.0000 + 1.0 1 c5 h 1.0800 116.0000 1.7700 + 1.0 1 c5 c5 1.3900 70.0000 2.0000 + 1.0 1 c5 c 1.5100 76.0000 1.9300 + 1.0 1 c5 np 1.3800 80.0000 2.0000 + 1.2 3 c5 o 1.3700 105.0000 2.0000 + 1.3 8 c5 op 1.3700 105.0000 2.0000 + 1.2 3 c5 s 1.7300 57.0000 2.0000 + 1.3 6 cs h 1.0800 121.0000 1.7700 + 1.3 6 cs c5 1.3630 100.0000 2.0000 + 1.3 6 sp cs 1.7106 80.0000 2.0000 + 1.0 1 ci h 1.0800 116.0000 1.7700 + 1.0 1 ci ci 1.3900 70.0000 2.0000 + 1.0 1 ci c 1.5100 76.0000 1.9300 + 1.0 1 ci ni 1.3800 80.0000 2.0000 + 1.0 1 ni hn 1.0260 93.0000 2.2800 + 1.0 1 ni lp 1.0260 93.0000 2.2800 + 1.0 1 cp n 1.4200 70.0000 2.0000 + 1.0 1 o* h* 0.9600 104.0000 2.2800 + 2.3 25 ospc hspc 1.0000 104.0000 2.2800 + 2.3 25 otip htip 0.9570 104.0000 2.2800 + 1.0 1 o* lp 0.9600 104.0000 2.2800 + 1.0 1 p oh 1.5700 75.0000 2.0000 + 1.0 1 p o' 1.5300 140.0000 2.0000 + 1.0 1 p o 1.6100 61.3000 2.0000 + 1.0 1 p o- 1.5300 120.0000 2.0000 + 1.0 1 p h 1.5000 56.0000 2.0000 + 1.0 1 p lp 1.5000 56.0000 2.0000 + 1.0 1 np c 1.4750 84.2000 2.0000 + 1.0 1 n= c 1.4750 84.2000 2.0000 + 2.0 19 n=1 c 1.4750 84.2000 2.0000 + 2.0 19 n=2 c 1.4750 84.2000 2.0000 + 1.0 1 c= n= 1.2600 140.0000 2.0000 + 2.0 19 c= n=1 1.2600 140.0000 2.0000 + 2.0 19 c=1 n= 1.2600 140.0000 2.0000 + 1.0 1 cr n= 1.2600 140.0000 2.0000 + 2.0 19 cr n=1 1.2600 140.0000 2.0000 + 2.0 19 cr n=2 1.2600 140.0000 2.0000 + 1.0 1 c= c' 1.5000 80.7000 2.0000 + 2.0 19 c=1 c' 1.5000 80.7000 2.0000 + 2.0 19 c=2 c' 1.5000 80.7000 2.0000 + 1.0 1 c= c 1.5000 80.7000 2.0000 + 2.0 19 c=1 c 1.5000 80.7000 2.0000 + 2.0 19 c=2 c 1.5000 80.7000 2.0000 + 1.0 1 c= c= 1.3300 163.8000 2.0000 + 2.0 19 c= c=1 1.3300 163.8000 2.0000 + 1.0 1 c= h 1.0900 90.4000 2.0000 + 2.0 19 c=1 h 1.0900 90.4000 2.0000 + 2.0 19 c=2 h 1.0900 90.4000 2.0000 + 1.0 1 f c 1.3630 124.0000 2.0000 + 1.0 1 f lp 1.3630 124.0000 2.0000 + 1.0 1 cl c 1.7610 78.5000 2.0000 + 1.0 1 cl lp 1.7610 78.5000 2.0000 + 1.0 1 br c 1.9200 55.9000 2.0000 + 1.0 1 br lp 1.9200 55.9000 2.0000 + 1.0 1 f cp 1.3630 124.0000 2.0000 + 1.0 1 cl cp 1.7610 78.5000 2.0000 + 1.0 1 br cp 1.9200 55.9000 2.0000 + 1.0 1 si c 1.8090 59.5000 2.0000 + 1.0 1 si h 1.3820 55.6000 2.0000 + 1.0 1 si o 1.6650 98.2000 2.0000 + 1.3 4 h h 0.74611 104.207 1.9561 + 1.3 4 d d 0.74164 106.010 1.9382 + 1.3 4 f f 1.417 37.5 2.6284 + 1.3 4 cl cl 1.988 58.066 2.0183 + 1.3 4 br br 2.290 46.336 1.9469 + 1.3 4 i i 2.662 36.46 1.8383 + 1.3 4 o o 1.208 118.86 2.6484 + 1.3 4 nz nz 1.09758 226.8 2.6829 + 1.3 5 nt nt 1.09758 226.8 2.6829 + 1.3 7 c' s' 1.6110 169.3000 1.7361 + 1.8 14 oz ho 0.9600 104.0000 2.2800 + 1.0 1 sz o 1.6150 98.2000 2.0000 + 1.8 14 sz oz 1.6150 98.2000 2.0000 + 1.8 14 sz oh 1.6350 98.2000 2.0000 + 1.8 14 sz h 1.3820 55.6000 2.0000 + 1.0 1 sz c 1.8090 59.5000 2.0000 + 2.1 26 al c 1.8090 59.5000 2.0000 + 2.1 26 al h 1.3820 55.6000 2.0000 + 2.1 26 al o 1.7750 98.2000 2.0000 + 2.1 26 al oz 1.7750 98.2000 2.0000 + 2.1 26 az oz 1.7750 98.2000 2.0000 + 2.1 26 az oh 1.7750 98.2000 2.0000 + 2.1 26 az h 1.3820 55.6000 2.0000 + 2.1 26 az c 1.8090 59.5000 2.0000 + 2.1 26 az o 1.7750 98.2000 2.0000 + 2.1 28 sz sz 3.0900 392.8000 2.0000 + 2.1 28 sz az 3.0900 392.8000 2.0000 + 2.1 28 si al 3.0900 392.8000 2.0000 + 2.1 28 az az 3.0900 392.8000 2.0000 + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.3 23 no o- 1.2178 560.9942 + 2.3 23 no cp 1.4720 351.2527 + 2.3 23 c' cp 1.4720 351.2527 + 1.0 1 c o 1.4250 273.2000 + 1.0 1 c h 1.1050 340.6175 + 1.0 1 c c 1.5260 322.7158 + 1.0 1 c c' 1.5200 283.0924 + 1.0 1 c' o' 1.2300 615.3220 + 1.0 1 n hn 1.0260 483.4512 + 1.0 1 n lp 1.0260 483.4512 + 1.0 1 n c' 1.3200 388.0000 + 1.0 1 n cr 1.3200 388.0000 + 1.0 1 c n 1.4600 377.5752 + 1.0 1 n1 cr 1.3200 388.0000 + 1.0 1 n1 hn 1.0260 483.4512 + 1.0 1 n1 lp 1.0260 483.4512 + 1.0 1 c n1 1.4600 377.5752 + 1.0 1 oh ho 0.9600 540.6336 + 1.0 1 oh lp 0.9600 540.6336 + 1.0 1 oh c 1.4200 384.0000 + 1.0 1 o ho 0.9600 493.8480 + 1.0 1 o lp 0.9600 493.8480 + 1.0 1 c' h 1.1050 340.6175 + 1.0 1 c' o 1.3700 400.0000 + 1.0 1 c' oh 1.3700 400.0000 + 1.0 1 c' o- 1.2500 540.0000 + 1.0 1 cp h 1.0800 363.4164 + 1.0 1 cp cp 1.3400 480.0000 + 1.0 1 cp c 1.5100 283.0924 + 1.0 1 cp oh 1.3700 384.0000 + 1.0 1 sh hs 1.3300 274.1288 + 1.0 1 sh lp 1.3300 274.1288 + 1.0 1 c sh 1.8200 228.0000 + 1.0 1 c s 1.8000 228.0000 + 1.0 1 c s1 1.8000 228.0000 + 1.0 1 s s 2.0000 180.0000 + 1.0 1 s1 s1 2.0000 180.0000 + 1.0 1 n2 hn 1.0260 457.4592 + 1.0 1 n2 lp 1.0260 457.4592 + 1.0 1 c n2 1.4700 356.5988 + 1.0 1 n2 c' 1.3200 388.0000 + 1.0 1 n2 cr 1.3200 388.0000 + 1.0 1 n2 cp 1.3200 388.0000 + 1.0 1 n3 hn 1.0260 457.4592 + 1.0 1 n3 lp 1.0260 457.4592 + 1.0 1 c n3 1.4700 356.5988 + 1.0 1 n4 hn 1.0260 457.4592 + 1.0 1 n4 lp 1.0260 457.4592 + 1.0 1 c n4 1.4700 356.5988 + 1.0 1 cp np 1.2600 560.0000 + 1.0 1 np hn 1.0260 483.4512 + 1.0 1 np lp 1.0260 483.4512 + 1.0 1 cp c5 1.3400 280.0000 + 1.0 1 c5 h 1.0800 363.4164 + 1.0 1 c5 c5 1.3900 280.0000 + 1.0 1 c5 c 1.5100 283.0924 + 1.0 1 c5 np 1.3800 320.0000 + 1.2 3 c5 o 1.3700 420.0000 + 1.3 8 c5 op 1.3700 420.0000 + 1.2 3 c5 s 1.7300 228.0000 + 1.3 6 cs h 1.0800 379.0809 + 1.3 6 cs c5 1.3630 400.0000 + 1.3 6 sp cs 1.7106 320.0000 + 1.0 1 ci h 1.0800 363.4164 + 1.0 1 ci ci 1.3900 280.0000 + 1.0 1 ci c 1.5100 283.0924 + 1.0 1 ci ni 1.3800 320.0000 + 1.0 1 ni hn 1.0260 483.4512 + 1.0 1 ni lp 1.0260 483.4512 + 1.0 1 cp n 1.4200 280.0000 + 1.0 1 o* h* 0.9600 540.6336 + 2.3 25 ospc hspc 1.0000 540.6336 + 2.3 25 otip htip 0.9570 540.6336 + 1.0 1 o* lp 0.9600 540.6336 + 1.0 1 p oh 1.5700 300.0000 + 1.0 1 p o' 1.5300 560.0000 + 1.0 1 p o 1.6100 245.2000 + 1.0 1 p o- 1.5300 480.0000 + 1.0 1 p h 1.5000 224.0000 + 1.0 1 p lp 1.5000 224.0000 + 1.0 1 np c 1.4750 336.8000 + 1.0 1 n= c 1.4750 336.8000 + 2.0 19 n=1 c 1.4750 336.8000 + 2.0 19 n=2 c 1.4750 336.8000 + 1.0 1 c= n= 1.2600 560.0000 + 2.0 19 c= n=1 1.2600 560.0000 + 2.0 19 c=1 n= 1.2600 560.0000 + 1.0 1 cr n= 1.2600 560.0000 + 2.0 19 cr n=1 1.2600 560.0000 + 2.0 19 cr n=2 1.2600 560.0000 + 1.0 1 c= c' 1.5000 322.8000 + 2.0 19 c=1 c' 1.5000 322.8000 + 2.0 19 c=2 c' 1.5000 322.8000 + 1.0 1 c= c 1.5000 322.8000 + 2.0 19 c=1 c 1.5000 322.8000 + 2.0 19 c=2 c 1.5000 322.8000 + 1.0 1 c= c= 1.3300 655.2000 + 2.0 19 c=1 c= 1.3300 655.2000 + 1.0 1 c= h 1.0900 361.6000 + 2.0 19 c=1 h 1.0900 361.6000 + 2.0 19 c=2 h 1.0900 361.6000 + 1.0 1 f c 1.3630 496.0000 + 1.0 1 f lp 1.3630 496.0000 + 1.0 1 cl c 1.7610 314.0000 + 1.0 1 cl lp 1.7610 314.0000 + 1.0 1 br c 1.9200 223.6000 + 1.0 1 br lp 1.9200 223.6000 + 1.0 1 f cp 1.3630 496.0000 + 1.0 1 cl cp 1.7610 314.0000 + 1.0 1 br cp 1.9200 223.6000 + 1.0 1 si c 1.8090 238.0000 + 1.0 1 si h 1.3820 222.4000 + 1.0 1 si o 1.6650 392.8000 + 1.3 4 h h 0.74611 398.7500 + 1.3 4 d d 0.74164 398.2400 + 1.3 4 f f 1.417 259.0700 + 1.3 4 cl cl 1.988 236.5500 + 1.3 4 br br 2.290 175.6400 + 1.3 4 i i 2.662 123.2100 + 1.3 4 o o 1.208 833.7200 + 1.3 4 nz nz 1.09758 1632.5100 + 1.3 5 nt nt 1.09758 1632.5100 + 1.3 7 c' s' 1.6110 510.2775 + 1.0 1 sz c 1.8090 238.0000 + 1.8 14 sz o 1.6150 392.8000 + 1.8 14 sz oz 1.6150 392.8000 + 1.8 14 sz oh 1.6350 392.8000 + 1.8 14 sz h 1.3820 222.4000 + 1.8 14 oz ho 0.9600 540.6336 + 2.1 26 al c 1.8090 392.8000 + 2.1 26 al h 1.3820 392.8000 + 2.1 26 al o 1.7750 392.8000 + 2.1 26 al oz 1.7750 392.8000 + 2.1 26 az c 1.8090 392.8000 + 2.1 26 az o 1.7750 392.8000 + 2.1 26 az oz 1.7750 392.8000 + 2.1 26 az oh 1.7750 392.8000 + 2.1 26 az h 1.3820 392.8000 + 2.1 28 sz f 1.6650 392.8000 + 2.1 28 sz sz 3.0900 392.8000 + 2.1 28 sz az 3.0900 392.8000 + 2.1 28 az az 3.0900 392.8000 + 2.1 28 sz al 3.0900 392.8000 + 2.1 28 si al 3.0900 392.8000 + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 cp cp c' 120.0000 34.6799 + 2.3 23 cp c' o 120.0000 54.4949 + 2.3 23 cp c' o' 120.0000 54.4949 + 2.3 23 cp cp no 120.0000 34.6799 + 2.3 23 cp no o- 120.0000 54.4949 + 2.3 23 o- no o- 120.0000 113.5731 + 1.0 1 c o c' 109.5000 60.0000 + 1.0 1 h c h 106.4000 39.5000 + 1.0 1 h c c 110.0000 44.4000 + 1.0 1 c c c 110.5000 46.6000 + 1.0 1 c c' o' 120.0000 68.0000 + 1.0 1 h c c' 109.5000 45.0000 + 1.0 1 c c c' 110.5000 46.6000 + 1.0 1 c' n hn 115.0000 37.5000 + 1.0 1 c' n c 118.0000 111.0000 + 1.0 1 hn n c 122.0000 35.0000 + 1.0 1 n c c 109.5000 50.0000 + 1.0 1 n c h 109.5000 51.5000 + 1.0 1 n c c' 109.5000 50.0000 + 1.0 1 c c' n 114.1000 53.5000 + 1.0 1 o' c' n 120.0000 68.0000 + 1.0 1 c o ho 106.0000 58.5000 + 1.0 1 o c h 109.5000 57.0000 + 1.0 1 c c o 109.5000 70.0000 + 1.0 1 o c o 109.5000 70.0000 + 1.0 1 hn n hn 125.0000 33.0000 + 1.0 1 o' c' o 123.0000 145.0000 + 1.0 1 c c' o 110.0000 122.8000 + 1.0 1 c' o ho 112.0000 50.0000 + 1.0 1 h c' o 110.0000 55.0000 + 1.0 1 h c' o' 120.0000 55.0000 + 1.0 1 o- c' o- 123.0000 145.0000 + 1.0 1 c c' o- 120.0000 68.0000 + 1.0 1 h c' o- 120.0000 55.0000 + 1.0 1 c n c 120.0000 37.0000 + 1.0 1 h c' n 120.0000 45.0000 + 1.0 1 cp cp h 120.0000 37.0000 + 1.0 1 cp cp cp 120.0000 90.0000 + 1.0 1 h c cp 110.0000 44.4000 + 1.0 1 c cp cp 120.0000 44.2000 + 1.0 1 c c cp 110.5000 46.6000 + 1.0 1 cp o ho 109.0000 50.0000 + 1.0 1 o cp cp 120.0000 60.0000 + 1.0 1 c sh hs 96.0000 48.0000 + 1.0 1 h c sh 109.0000 45.0000 + 1.0 1 h c s 109.0000 45.0000 + 1.0 1 c c sh 109.0000 62.0000 + 1.0 1 c c s 109.0000 62.0000 + 1.0 1 c s c 99.0000 58.0000 + 1.0 1 c s s 109.5000 75.0000 + 1.0 1 h c n3 109.5000 57.3000 + 1.0 1 hn n3 hn 105.5000 36.0000 + 1.0 1 c n3 c 112.0000 86.3000 + 1.0 1 c n3 hn 110.0000 41.6000 + 1.0 1 c c n3 109.5000 50.0000 + 1.0 1 np cp np 134.0000 102.0000 + 1.0 1 cp cp np 120.0000 90.0000 + 1.0 1 h cp np 120.0000 50.0000 + 1.0 1 cp np cp 114.0000 75.1000 + 1.0 1 cp np hn 120.0000 27.5000 + 1.0 1 h cp c5 120.0000 37.0000 + 1.0 1 cp cp c5 120.0000 90.0000 + 1.0 1 cp c5 c5 120.0000 90.0000 + 1.0 1 c5 c5 h 120.0000 37.0000 + 1.0 1 c5 c5 c5 120.0000 90.0000 + 1.0 1 h c c5 110.0000 44.4000 + 1.0 1 c c5 c5 120.0000 44.2000 + 1.0 1 c c c5 110.5000 46.6000 + 1.0 1 np c5 np 134.0000 102.0000 + 1.0 1 c5 c5 np 120.0000 90.0000 + 1.0 1 cp c5 np 120.0000 90.0000 + 1.0 1 h c5 np 120.0000 40.0000 + 1.0 1 c5 np c5 114.0000 75.1000 + 1.0 1 c5 np hn 120.0000 27.5000 + 1.0 1 c c5 np 120.0000 50.0000 + 1.0 1 n c' n 120.0000 102.0000 + 1.0 1 cp o c 109.5000 50.0000 + 1.0 1 np cp n 120.0000 102.0000 + 1.0 1 cp cp n 120.0000 102.0000 + 1.0 1 hn n cp 115.0000 37.5000 + 1.0 1 n3 c c' 109.5000 50.0000 + 1.0 1 cp c cp 110.5000 46.6000 + 1.0 1 c o c 109.5000 60.0000 + 1.0 1 h* o* h* 104.5000 50.0000 + 2.3 25 hspc ospc hspc 109.4700 50.0000 + 2.3 25 htip otip htip 104.5200 50.0000 + 1.0 1 p o c 120.0000 72.0000 + 1.0 1 p o p 120.0000 72.0000 + 1.0 1 o p o 109.5000 110.0000 + 1.0 1 o' p o 109.5000 110.0000 + 1.0 1 o' p o' 109.5000 110.0000 + 1.0 1 o- p o- 109.5000 110.0000 + 1.0 1 o p o- 109.5000 110.0000 + 1.0 1 h p o- 109.5000 80.0000 + 1.0 1 c5 np c 128.8000 70.0000 + 1.0 1 np c o 109.5000 80.0000 + 1.0 1 np c h 109.5000 80.0000 + 1.0 1 np c c 109.5000 80.0000 + 1.0 1 c= c' n 114.1000 53.5000 + 2.0 19 c=1 c' n 114.1000 53.5000 + 2.0 19 c=2 c' n 114.1000 53.5000 + 1.0 1 c' c= c= 122.3000 36.2000 + 2.0 19 c' c=1 c= 122.3000 36.2000 + 2.0 19 c' c=2 c= 122.3000 36.2000 + 2.0 19 c' c= c=1 122.3000 36.2000 + 2.0 19 c' c=1 c=1 122.3000 36.2000 + 2.0 19 c' c=2 c=1 122.3000 36.2000 + 2.0 19 c' c= c=2 122.3000 36.2000 + 2.0 19 c' c=1 c=2 122.3000 36.2000 + 2.0 19 c' c=2 c=2 122.3000 36.2000 + 1.0 1 c c= c= 122.3000 36.2000 + 2.0 19 c c=1 c= 122.3000 36.2000 + 2.0 19 c c=2 c= 122.3000 36.2000 + 2.0 19 c c= c=1 122.3000 36.2000 + 2.0 19 c c=1 c=1 122.3000 36.2000 + 2.0 19 c c=2 c=1 122.3000 36.2000 + 2.0 19 c c= c=2 122.3000 36.2000 + 2.0 19 c c=1 c=2 122.3000 36.2000 + 2.0 19 c c=2 c=2 122.3000 36.2000 + 1.0 1 c c= h 120.0000 37.5000 + 2.0 19 c c=1 h 120.0000 37.5000 + 2.0 19 c c=2 h 120.0000 37.5000 + 1.0 1 c= c c= 110.5000 46.6000 + 2.0 19 c=1 c c= 110.5000 46.6000 + 2.0 19 c=2 c c= 110.5000 46.6000 + 2.0 19 c=1 c c=1 110.5000 46.6000 + 2.0 19 c=1 c c=2 110.5000 46.6000 + 2.0 19 c=2 c c=2 110.5000 46.6000 + 1.0 1 c' c c= 110.5000 46.6000 + 2.0 19 c' c c=1 110.5000 46.6000 + 2.0 19 c' c c=2 110.5000 46.6000 + 1.0 1 h c c= 110.0000 44.4000 + 2.0 19 h c c=1 110.0000 44.4000 + 2.0 19 h c c=2 110.0000 44.4000 + 1.0 1 c= c= h 121.2000 33.8000 + 2.0 19 c=1 c= h 121.2000 33.8000 + 2.0 19 c=2 c= h 121.2000 33.8000 + 2.0 19 c= c=1 h 121.2000 33.8000 + 2.0 19 c=1 c=1 h 121.2000 33.8000 + 2.0 19 c=2 c=1 h 121.2000 33.8000 + 2.0 19 c= c=2 h 121.2000 33.8000 + 2.0 19 c=1 c=2 h 121.2000 33.8000 + 2.0 19 c=2 c=2 h 121.2000 33.8000 + 1.0 1 c= c= np 120.0000 90.0000 + 2.0 19 c=1 c= np 120.0000 90.0000 + 2.0 19 c=2 c= np 120.0000 90.0000 + 2.0 19 c= c=1 np 120.0000 90.0000 + 2.0 19 c=1 c=1 np 120.0000 90.0000 + 2.0 19 c=2 c=1 np 120.0000 90.0000 + 2.0 19 c= c=2 np 120.0000 90.0000 + 2.0 19 c=1 c=2 np 120.0000 90.0000 + 2.0 19 c=2 c=2 np 120.0000 90.0000 + 1.0 1 c= np c= 114.0000 75.1000 + 2.0 19 c=1 np c= 114.0000 75.1000 + 2.0 19 c=2 np c= 114.0000 75.1000 + 2.0 19 c=1 np c=1 114.0000 75.1000 + 2.0 19 c=1 np c=2 114.0000 75.1000 + 2.0 19 c=2 np c=2 114.0000 75.1000 + 1.0 1 o' c' c= 120.0000 50.0000 + 2.0 19 o' c' c=1 120.0000 50.0000 + 2.0 19 o' c' c=2 120.0000 50.0000 + 1.0 1 c c= c' 120.0000 50.0000 + 2.0 19 c c=1 c' 120.0000 50.0000 + 2.0 19 c c=2 c' 120.0000 50.0000 + 1.0 1 h c= np 120.0000 40.0000 + 2.0 19 h c=1 np 120.0000 40.0000 + 2.0 19 h c=2 np 120.0000 40.0000 + 1.0 1 c np c= 120.0000 50.0000 + 2.0 19 c np c=1 120.0000 50.0000 + 2.0 19 c np c=2 120.0000 50.0000 + 1.0 1 cp np c5 114.0000 75.1000 + 1.0 1 c5 cp np 120.0000 90.0000 + 1.0 1 c5 cp n 120.0000 102.0000 + 1.0 1 f c c 107.8000 99.0000 + 1.0 1 f c h 107.1000 62.0000 + 1.0 1 cl c c 107.8000 85.0000 + 1.0 1 cl c h 107.1000 67.0000 + 1.0 1 br c c 107.8000 96.0000 + 1.0 1 br c h 107.1000 56.0000 + 1.0 1 f cp cp 120.0000 99.0000 + 1.0 1 cl cp cp 120.0000 85.0000 + 1.0 1 br cp cp 120.0000 96.0000 + 1.0 1 si c h 112.3000 34.6000 + 1.0 1 c si c 113.5000 44.4000 + 1.0 1 c si h 109.1000 32.7000 + 1.0 1 h si h 112.0000 31.8000 + 1.0 1 si c si 122.5000 42.2000 + 1.0 1 c si o 117.3000 44.1000 + 1.0 1 o si h 113.4000 33.3000 + 1.0 1 si o si 149.8000 31.1000 + 1.0 1 o si o 113.1000 42.3000 + 1.0 1 si o c 124.1000 56.4000 + 1.3 5 nt nt cp 180.0 50.0 + 1.3 5 nt nt c 180.0 50.0 + 1.3 6 cs c5 c5 112.7000 70.0000 + 1.3 6 cs c5 h 124.0000 30.0000 + 1.3 6 c5 cs h 124.0000 30.0000 + 1.3 6 cs sp cs 92.5670 126.5060 + 1.3 6 sp cs c5 111.0390 88.7595 + 1.3 6 sp cs h 119.9000 30.2723 + 1.3 7 s' c' h 121.6300 40.9360 + 1.3 7 h c' h 117.0200 26.3900 + 1.3 7 c c' c 120.0000 40.0000 + 1.3 7 s' c' c 120.0000 40.0000 + 1.3 8 c5 op c5 120.0000 75.0000 + 1.8 14 sz oz sz 149.8000 31.1000 + 1.8 14 oz sz oz 109.4700 100.3000 + 1.8 14 oz sz h 113.4000 33.3000 + 1.8 14 sz oz ho 113.4000 33.3000 + 1.8 14 az oz ho 113.4000 33.3000 + 1.8 14 h sz h 112.0000 31.8000 + 2.1 26 al oz al 149.8000 31.1000 + 2.1 26 oz al oz 109.4700 100.3000 + 2.1 26 oz al h 113.4000 33.3000 + 2.1 26 h al h 112.0000 31.8000 + 2.1 26 az oz az 149.8000 31.1000 + 2.1 26 oz az oz 109.4700 100.3000 + 2.1 26 oz az h 113.4000 33.3000 + 2.1 26 h az h 112.0000 31.8000 + 2.1 26 o al o 113.1000 42.3000 + 2.1 26 o al h 113.4000 33.3000 + 2.1 26 al oz sz 149.8000 31.1000 + 2.1 26 o az o 109.4700 42.3000 + 2.1 26 o az h 113.4000 33.3000 + 2.1 28 f sz oz 113.1000 42.3000 + 2.1 28 sz f sz 113.1000 42.3000 + 2.1 28 f sz sz 113.1000 42.3000 + 2.1 28 f sz f 113.1000 42.3000 + 2.1 28 sz sz sz 109.4700 5.0000 + 2.1 28 sz az sz 109.4700 5.0000 + 2.1 28 az sz sz 109.4700 5.0000 + 2.1 28 si si si 109.4700 5.0000 + 2.1 28 si al si 109.4700 5.0000 + 2.1 28 al si si 109.4700 5.0000 + + +#bond-bond cvff + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c o c' 0.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 0.0000 + 1.0 1 c c c 28.5000 + 1.0 1 c c' o' 25.0000 + 1.0 1 h c c' 2.0000 + 1.0 1 c c c' 28.5000 + 1.0 1 c' n hn 2.0000 + 1.0 1 c' n c 25.3000 + 1.0 1 hn n c 2.0000 + 1.0 1 n c c 25.0000 + 1.0 1 n c h 2.0000 + 1.0 1 n c c' 25.0000 + 1.0 1 c c' n 45.9000 + 1.0 1 o' c' n 10.0000 + 1.0 1 c o ho 0.0000 + 1.0 1 o c h 0.0000 + 1.0 1 c c o 25.0000 + 1.0 1 o c o 25.0000 + 1.0 1 hn n hn 10.0000 + 1.0 1 o' c' o 0.0000 + 1.0 1 c c' o 0.0000 + 1.0 1 c' o ho 0.0000 + 1.0 1 h c' o 0.0000 + 1.0 1 h c' o' 25.0000 + 1.0 1 o- c' o- 50.0000 + 1.0 1 c c' o- 50.0000 + 1.0 1 h c' o- 50.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 + 1.0 1 cp cp h -16.0000 + 1.0 1 cp cp cp 45.0000 + 1.0 1 h c cp 0.0000 + 1.0 1 c cp cp 0.0000 + 1.0 1 c c cp 28.5000 + 1.0 1 cp o ho 0.0000 + 1.0 1 o cp cp 50.0000 + 1.0 1 c sh hs 0.0000 + 1.0 1 h c sh 0.0000 + 1.0 1 h c s 0.0000 + 1.0 1 c c sh 2.0000 + 1.0 1 c c s 2.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 + 1.0 1 h c n3 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 + 1.0 1 c c n3 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 + 1.0 1 h cp np 0.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 + 1.0 1 h cp c5 -16.0000 + 1.0 1 cp cp c5 45.0000 + 1.0 1 cp c5 c5 0.0000 + 1.0 1 c5 c5 h -16.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 0.0000 + 1.0 1 c c5 c5 0.0000 + 1.0 1 c c c5 28.5000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 + 1.0 1 cp c5 np 0.0000 + 1.0 1 h c5 np 0.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 + 1.0 1 c c5 np 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 + 1.0 1 np cp n 0.0000 + 1.0 1 cp cp n 0.0000 + 1.0 1 hn n cp 2.0000 + 1.0 1 n3 c c' 25.0000 + 1.0 1 cp c cp 28.5000 + 1.0 1 c o c 0.0000 + 1.0 1 h* o* h* -14.5000 + 1.0 1 p o c 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 80.0000 + 1.0 1 o' p o 40.0000 + 1.0 1 o' p o' 40.0000 + 1.0 1 o- p o- 40.0000 + 1.0 1 o p o- 40.0000 + 1.0 1 h p o- 0.0000 + 1.0 1 c5 np c 0.0000 + 1.0 1 np c o 0.0000 + 1.0 1 np c h 0.0000 + 1.0 1 np c c 0.0000 + 1.0 1 c= c' n 45.9000 + 2.0 19 c=1 c' n 45.9000 + 2.0 19 c=2 c' n 45.9000 + 1.0 1 c' c= c= 28.5000 + 2.0 19 c' c=1 c= 28.5000 + 2.0 19 c' c=2 c= 28.5000 + 2.0 19 c' c= c=1 28.5000 + 2.0 19 c' c=1 c=1 28.5000 + 2.0 19 c' c=2 c=1 28.5000 + 2.0 19 c' c= c=2 28.5000 + 2.0 19 c' c=1 c=2 28.5000 + 2.0 19 c' c=2 c=2 28.5000 + 1.0 1 c c= c= 28.5000 + 2.0 19 c c=1 c= 28.5000 + 2.0 19 c c=2 c= 28.5000 + 2.0 19 c c= c=1 28.5000 + 2.0 19 c c=1 c=1 28.5000 + 2.0 19 c c=2 c=1 28.5000 + 2.0 19 c c= c=2 28.5000 + 2.0 19 c c=1 c=2 28.5000 + 2.0 19 c c=2 c=2 28.5000 + 1.0 1 c c= h 0.0000 + 2.0 19 c c=1 h 0.0000 + 2.0 19 c c=2 h 0.0000 + 1.0 1 c= c c= 28.5000 + 2.0 19 c=1 c c= 28.5000 + 2.0 19 c=2 c c= 28.5000 + 2.0 19 c=1 c c=1 28.5000 + 2.0 19 c=1 c c=2 28.5000 + 2.0 19 c=2 c c=2 28.5000 + 1.0 1 c' c c= 28.5000 + 2.0 19 c' c c=1 28.5000 + 2.0 19 c' c c=2 28.5000 + 1.0 1 h c c= 0.0000 + 2.0 19 h c c=1 0.0000 + 2.0 19 h c c=2 0.0000 + 1.0 1 c= c= h 0.0000 + 2.0 19 c=1 c= h 0.0000 + 2.0 19 c=2 c= h 0.0000 + 2.0 19 c= c=1 h 0.0000 + 2.0 19 c=1 c=1 h 0.0000 + 2.0 19 c=2 c=1 h 0.0000 + 2.0 19 c= c=2 h 0.0000 + 2.0 19 c=1 c=2 h 0.0000 + 2.0 19 c=2 c=2 h 0.0000 + 1.0 1 c= c= np 0.0000 + 2.0 19 c=1 c= np 0.0000 + 2.0 19 c=2 c= np 0.0000 + 2.0 19 c= c=1 np 0.0000 + 2.0 19 c=1 c=1 np 0.0000 + 2.0 19 c=2 c=1 np 0.0000 + 2.0 19 c= c=2 np 0.0000 + 2.0 19 c=1 c=2 np 0.0000 + 2.0 19 c=2 c=2 np 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 + 2.0 19 c=2 np c= 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 + 2.0 19 o' c' c=1 0.0000 + 2.0 19 o' c' c=2 0.0000 + 1.0 1 c c= c' 0.0000 + 2.0 19 c c=1 c' 0.0000 + 2.0 19 c c=2 c' 0.0000 + 1.0 1 h c= np 0.0000 + 2.0 19 h c=1 np 0.0000 + 2.0 19 h c=2 np 0.0000 + 1.0 1 c np c= 0.0000 + 2.0 19 c np c=1 0.0000 + 2.0 19 c np c=2 0.0000 + 1.0 1 cp np c5 0.0000 + 1.0 1 c5 cp np 0.0000 + 1.0 1 c5 cp n 0.0000 + 1.0 1 f c c 0.0000 + 1.0 1 f c h 0.0000 + 1.0 1 cl c c 0.0000 + 1.0 1 cl c h 0.0000 + 1.0 1 br c c 0.0000 + 1.0 1 br c h 0.0000 + 1.0 1 f cp cp 0.0000 + 1.0 1 cl cp cp 0.0000 + 1.0 1 br cp cp 0.0000 + 1.0 1 si c h 23.8000 + 1.0 1 c si c 12.2000 + 1.0 1 c si h 6.7000 + 1.0 1 h si h 17.4000 + 1.0 1 si c si 12.2000 + 1.0 1 c si o 42.0000 + 1.0 1 o si h 27.9000 + 1.0 1 si o si 71.3000 + 1.0 1 o si o 71.3000 + 1.0 1 si o c 77.1000 + 1.3 6 cs c5 c5 0.0000 + 1.3 6 cs c5 h -16.0000 + 1.3 6 c5 cs h -16.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 + 1.3 6 sp cs h 0.0000 + 1.8 14 h sz h 17.4000 + 1.8 14 sz oz sz 71.3000 + 1.8 14 oz sz oz 71.3000 + 1.8 14 oz sz h 27.9000 + +#bond-angle cvff + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c o c' 57.0000 57.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 12.6000 38.4000 + 1.0 1 c c c 60.2000 + 1.0 1 c c' o' 30.0000 2.0000 + 1.0 1 h c c' 2.0000 38.4000 + 1.0 1 c c c' 60.2000 60.2000 + 1.0 1 c' n hn 23.3000 2.0000 + 1.0 1 c' n c 30.0000 31.5000 + 1.0 1 hn n c 2.0000 23.3000 + 1.0 1 n c c 35.0000 35.0000 + 1.0 1 n c h 40.0000 2.0000 + 1.0 1 n c c' 35.0000 35.0000 + 1.0 1 c c' n 31.5000 2.0000 + 1.0 1 o' c' n 2.0000 2.0000 + 1.0 1 c o ho 57.0000 0.0000 + 1.0 1 o c h 64.4000 0.0000 + 1.0 1 c c o 0.0000 0.0000 + 1.0 1 o c o 0.0000 + 1.0 1 hn n hn 2.0000 + 1.0 1 o' c' o 0.0000 0.0000 + 1.0 1 c c' o 0.0000 0.0000 + 1.0 1 c' o ho 0.0000 0.0000 + 1.0 1 h c' o 0.0000 0.0000 + 1.0 1 h c' o' 2.0000 30.0000 + 1.0 1 o- c' o- 0.0000 + 1.0 1 c c' o- 0.0000 30.0000 + 1.0 1 h c' o- 0.0000 30.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 0.0000 + 1.0 1 cp cp h 50.0000 0.0000 + 1.0 1 cp cp cp -50.0000 + 1.0 1 h c cp 12.6000 38.4000 + 1.0 1 c cp cp -50.0000 -50.0000 + 1.0 1 c c cp 60.2000 60.2000 + 1.0 1 cp o ho 0.0000 0.0000 + 1.0 1 o cp cp 0.0000 0.0000 + 1.0 1 c sh hs 0.0000 0.0000 + 1.0 1 h c sh 0.0000 0.0000 + 1.0 1 h c s 0.0000 0.0000 + 1.0 1 c c sh 50.0000 50.0000 + 1.0 1 c c s 50.0000 50.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 0.0000 + 1.0 1 h c n3 0.0000 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 0.0000 + 1.0 1 c c n3 0.0000 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 0.0000 + 1.0 1 h cp np 0.0000 50.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 0.0000 + 1.0 1 h cp c5 0.0000 50.0000 + 1.0 1 cp cp c5 -50.0000 -50.0000 + 1.0 1 cp c5 c5 0.0000 0.0000 + 1.0 1 c5 c5 h 50.0000 0.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 12.6000 38.4000 + 1.0 1 c c5 c5 -50.0000 -50.0000 + 1.0 1 c c c5 60.2000 60.2000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 0.0000 + 1.0 1 cp c5 np 0.0000 0.0000 + 1.0 1 h c5 np 0.0000 50.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 0.0000 + 1.0 1 c c5 np 0.0000 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 0.0000 + 1.0 1 np cp n 0.0000 0.0000 + 1.0 1 cp cp n 0.0000 0.0000 + 1.0 1 hn n cp 2.0000 23.3000 + 1.0 1 n3 c c' 35.0000 35.0000 + 1.0 1 cp c cp 60.2000 + 1.0 1 c o c 57.0000 + 1.0 1 h* o* h* 31.3000 + 1.0 1 p o c 0.0000 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 0.0000 + 1.0 1 o' p o 0.0000 0.0000 + 1.0 1 o' p o' 0.0000 + 1.0 1 o- p o- 0.0000 + 1.0 1 o p o- 0.0000 0.0000 + 1.0 1 h p o- 0.0000 60.0000 + 1.0 1 c5 np c 0.0000 0.0000 + 1.0 1 np c o 0.0000 0.0000 + 1.0 1 np c h 0.0000 0.0000 + 1.0 1 np c c 0.0000 0.0000 + 1.0 1 c= c' n 31.5000 2.0000 + 2.0 19 c=1 c' n 31.5000 2.0000 + 2.0 19 c=2 c' n 31.5000 2.0000 + 1.0 1 c' c= c= 60.2000 60.2000 + 2.0 19 c' c=1 c= 60.2000 60.2000 + 2.0 19 c' c=2 c= 60.2000 60.2000 + 2.0 19 c' c= c=1 60.2000 60.2000 + 2.0 19 c' c=1 c=1 60.2000 60.2000 + 2.0 19 c' c=2 c=1 60.2000 60.2000 + 2.0 19 c' c= c=2 60.2000 60.2000 + 2.0 19 c' c=1 c=2 60.2000 60.2000 + 2.0 19 c' c=2 c=2 60.2000 60.2000 + 1.0 1 c c= c= 60.2000 60.2000 + 2.0 19 c c=1 c= 60.2000 60.2000 + 2.0 19 c c=2 c= 60.2000 60.2000 + 2.0 19 c c= c=1 60.2000 60.2000 + 2.0 19 c c=1 c=1 60.2000 60.2000 + 2.0 19 c c=2 c=1 60.2000 60.2000 + 2.0 19 c c= c=2 60.2000 60.2000 + 2.0 19 c c=1 c=2 60.2000 60.2000 + 2.0 19 c c=2 c=2 60.2000 60.2000 + 1.0 1 c c= h 0.0000 38.4000 + 2.0 19 c c=1 h 0.0000 38.4000 + 2.0 19 c c=2 h 0.0000 38.4000 + 1.0 1 c= c c= 60.2000 + 2.0 19 c=1 c c= 60.2000 60.2000 + 2.0 19 c=2 c c= 60.2000 60.2000 + 2.0 19 c=1 c c=1 60.2000 + 2.0 19 c=1 c c=2 60.2000 60.2000 + 2.0 19 c=2 c c=2 60.2000 + 1.0 1 c' c c= 60.2000 60.2000 + 2.0 19 c' c c=1 60.2000 60.2000 + 2.0 19 c' c c=2 60.2000 60.2000 + 1.0 1 h c c= 12.6000 38.4000 + 2.0 19 h c c=1 12.6000 38.4000 + 2.0 19 h c c=2 12.6000 38.4000 + 1.0 1 c= c= h 38.4000 0.0000 + 2.0 19 c=1 c= h 38.4000 0.0000 + 2.0 19 c=2 c= h 38.4000 0.0000 + 2.0 19 c= c=1 h 38.4000 0.0000 + 2.0 19 c=1 c=1 h 38.4000 0.0000 + 2.0 19 c=2 c=1 h 38.4000 0.0000 + 2.0 19 c= c=2 h 38.4000 0.0000 + 2.0 19 c=1 c=2 h 38.4000 0.0000 + 2.0 19 c=2 c=2 h 38.4000 0.0000 + 2.0 19 c= c= np 0.0000 0.0000 + 2.0 19 c=1 c= np 0.0000 0.0000 + 2.0 19 c=2 c= np 0.0000 0.0000 + 2.0 19 c= c=1 np 0.0000 0.0000 + 2.0 19 c=1 c=1 np 0.0000 0.0000 + 2.0 19 c=2 c=1 np 0.0000 0.0000 + 1.0 1 c= c=2 np 0.0000 0.0000 + 2.0 19 c=1 c=2 np 0.0000 0.0000 + 2.0 19 c=2 c=2 np 0.0000 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 0.0000 + 2.0 19 c=2 np c= 0.0000 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 0.0000 + 2.0 19 o' c' c=1 0.0000 0.0000 + 2.0 19 o' c' c=2 0.0000 0.0000 + 1.0 1 c c= c' 0.0000 0.0000 + 2.0 19 c c=1 c' 0.0000 0.0000 + 2.0 19 c c=2 c' 0.0000 0.0000 + 1.0 1 h c= np 0.0000 50.0000 + 2.0 19 h c=1 np 0.0000 50.0000 + 2.0 19 h c=2 np 0.0000 50.0000 + 1.0 1 c np c= 0.0000 0.0000 + 2.0 19 c np c=1 0.0000 0.0000 + 2.0 19 c np c=2 0.0000 0.0000 + 1.0 1 cp np c5 0.0000 0.0000 + 1.0 1 c5 cp np 0.0000 0.0000 + 1.0 1 c5 cp n 0.0000 0.0000 + 1.0 1 f c c 0.0000 0.0000 + 1.0 1 f c h 0.0000 0.0000 + 1.0 1 cl c c 0.0000 0.0000 + 1.0 1 cl c h 0.0000 0.0000 + 1.0 1 br c c 0.0000 0.0000 + 1.0 1 br c h 0.0000 0.0000 + 1.0 1 f cp cp 0.0000 0.0000 + 1.0 1 cl cp cp 0.0000 0.0000 + 1.0 1 br cp cp 0.0000 0.0000 + 1.0 1 si c h 24.5000 16.2000 + 1.0 1 c si c 1.3000 + 1.0 1 c si h 1.9000 -4.1000 + 1.0 1 h si h 4.2000 + 1.0 1 si c si 20.0000 + 1.0 1 c si o -19.0000 45.0000 + 1.0 1 o si h 0.0000 -6.4000 + 1.0 1 si o si 19.0000 + 1.0 1 o si o 11.0000 + 1.0 1 si o c 80.0000 62.0000 + 1.3 6 cs c5 c5 0.0000 0.0000 + 1.3 6 cs c5 h 50.0000 0.0000 + 1.3 6 c5 cs h 50.0000 0.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 0.0000 + 1.3 6 sp cs h 0.0000 0.0000 + 1.8 14 h sz h 4.2000 + 1.8 14 sz oz sz 19.0000 + 1.8 14 oz sz oz 11.0000 + 1.8 14 oz sz h 0.0000 -6.4000 + +#torsion_1 cvff + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.3 23 * cp no * 10.0000 2 180.0000 + 1.0 1 * cp c' * 10.0000 2 180.0000 + 1.0 1 * c c * 1.4225 3 0.0000 + 1.0 1 * c c' * 0.0000 0 0.0000 + 1.0 1 * c n * 0.0000 0 0.0000 + 1.0 1 * c o * 0.3900 3 0.0000 + 1.0 1 * c of * 0.3900 3 0.0000 + 1.0 1 * c' n2 * 6.0000 2 180.0000 + 1.0 1 * cr n2 * 13.6000 2 180.0000 + 1.0 1 * n cr * 13.6000 2 180.0000 + 1.0 1 * c' o * 4.5000 2 180.0000 + 1.0 1 * cp cp * 12.0000 2 180.0000 + 1.0 1 * cp c * 0.0000 2 0.0000 + 1.9 17 cp cp c cp 0.6750 4 0.0000 + 1.0 1 * ct ct * 0.0000 0 0.0000 + 1.0 1 * c ct * 0.0000 0 0.0000 + 1.0 1 * c' ct * 0.0000 0 0.0000 + 1.0 1 * o ct * 0.0000 0 0.0000 + 1.0 1 * n ct * 0.0000 0 0.0000 + 1.0 1 * s ct * 0.0000 0 0.0000 + 1.0 1 * cp ct * 0.0000 0 0.0000 + 1.0 1 * ct nt * 0.0000 0 0.0000 + 1.3 5 * c nt * 0.0000 0 0.0000 + 1.3 5 * c' nt * 0.0000 0 0.0000 + 1.3 5 * o nt * 0.0000 0 0.0000 + 1.3 5 * n nt * 0.0000 0 0.0000 + 1.3 5 * s nt * 0.0000 0 0.0000 + 1.3 5 * cp nt * 0.0000 0 0.0000 + 1.0 1 * cp o * 1.5000 2 180.0000 + 1.9 16 cp cp o c 1.8000 2 180.0000 + 1.0 1 * cp of * 3.5000 2 180.0000 + 1.0 1 * c sh * 0.4200 3 0.0000 + 1.0 1 * c s * 0.4200 3 0.0000 + 1.0 1 * s s * 5.5000 2 0.0000 + 1.0 1 * n3 c * 0.8000 3 0.0000 + 1.0 1 * n2 c * 0.0000 0 0.0000 + 1.0 1 * cp np * 4.0000 2 180.0000 + 1.0 1 * cp n2 * 10.0000 2 180.0000 + 1.0 1 * cp n * 10.0000 2 180.0000 + 1.0 1 * p o * 0.7500 3 0.0000 + 1.0 1 * c= np * 4.0000 2 180.0000 + 2.0 19 * c=1 np * 4.0000 2 180.0000 + 2.0 19 * c=2 np * 4.0000 2 180.0000 + 1.0 1 * c= c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c= * 16.3000 2 180.0000 + 2.0 19 * c=2 c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c=1 * 16.3000 2 180.0000 + 2.0 19 * c=1 c=2 * 16.3000 2 180.0000 + 2.0 19 * c=2 c=2 * 16.3000 2 180.0000 + 1.0 1 * c= c * 1.2660 3 0.0000 + 2.0 19 * c=1 c * 1.2660 3 0.0000 + 2.0 19 * c=2 c * 1.2660 3 0.0000 + 1.0 1 * np c * 0.0000 0 0.0000 + 1.0 1 * c' c= * 1.8000 2 180.0000 + 2.0 19 * c' c=1 * 1.8000 2 180.0000 + 2.0 19 * c' c=2 * 1.8000 2 180.0000 + 1.3 6 * cs cp * 6.0000 2 180.0000 + 1.3 6 cs sp cs cp 12.0000 2 180.0000 + 1.3 6 cs sp cs h 3.9316 2 180.0000 + 1.3 6 sp cs cp cp 6.4517 2 180.0000 + 1.3 6 sp cs cp h 2.0000 2 180.0000 + 1.0 1 c c' n c 3.2000 2 180.0000 + 1.0 1 c c' n hn 1.2000 2 180.0000 + 1.0 1 o' c' n c 3.8000 2 180.0000 + 1.0 1 o' c' n hn 1.8000 2 180.0000 + 1.0 1 h c' n c 3.2000 2 180.0000 + 1.0 1 h c si c 0.4000 3 0.0000 + 1.0 1 h c si h 0.2800 3 0.0000 + 1.0 1 c si c si -1.7000 3 0.0000 + 1.0 1 h si c si 1.0000 3 0.0000 + 1.0 1 h c si o -0.1000 3 0.0000 + 1.0 1 c si o si 0.4000 3 0.0000 + 1.0 1 h si o si 1.0000 3 0.0000 + 1.0 1 si o si o 0.3000 3 0.0000 + 1.0 1 o si o c 0.1000 3 0.0000 + 1.0 1 h si o c -0.1000 3 0.0000 + 1.0 1 si o c h 0.7000 3 0.0000 + 1.8 14 sz oz sz oz 0.3000 3 0.0000 + 1.8 14 h sz oz sz 1.0000 3 0.0000 + 2.1 28 * sz oz * 1.0000 3 0.0000 + 2.1 28 * sz f * 1.0000 3 0.0000 + 2.1 28 * sz sz * 1.0000 3 0.0000 + + +#angle-angle-torsion_1 cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 * c c * -10.5000 + 1.0 1 * c c' * 0.0000 + 1.0 1 * c n * 0.0000 + 1.0 1 * c o * 0.0000 + 1.0 1 * c of * 0.0000 + 1.0 1 * c' n2 * 0.0000 + 1.0 1 * cr n2 * 0.0000 + 1.0 1 * n cr * 0.0000 + 1.0 1 * c' o * 0.0000 + 1.0 1 * cp cp * -8.5000 + 1.0 1 * cp c * 0.0000 + 1.0 1 * ct ct * 0.0000 + 1.0 1 * c ct * 0.0000 + 1.0 1 * c' ct * 0.0000 + 1.0 1 * o ct * 0.0000 + 1.0 1 * n ct * 0.0000 + 1.0 1 * s ct * 0.0000 + 1.0 1 * cp ct * 0.0000 + 1.0 1 * ct nt * 0.0000 + 1.0 1 * cp o * 0.0000 + 1.0 1 * cp of * 0.0000 + 1.0 1 * c sh * -10.5000 + 1.0 1 * c s * -10.5000 + 1.0 1 * s s * 0.0000 + 1.0 1 * n3 c * -10.5000 + 1.0 1 * n2 c * 0.0000 + 1.0 1 * cp np * 0.0000 + 1.0 1 * cp n2 * 0.0000 + 1.0 1 * cp n * 0.0000 + 1.0 1 * cp c' * 0.0000 + 1.0 1 * p o * 0.0000 + 1.0 1 * c= np * 0.0000 + 2.0 19 * c=1 np * 0.0000 + 2.0 19 * c=2 np * 0.0000 + 1.0 1 * c= c= * 0.0000 + 2.0 19 * c=1 c= * 0.0000 + 2.0 19 * c=2 c= * 0.0000 + 2.0 19 * c=1 c=1 * 0.0000 + 2.0 19 * c=1 c=2 * 0.0000 + 2.0 19 * c=2 c=2 * 0.0000 + 1.0 1 * c= c * 0.0000 + 2.0 19 * c=1 c * 0.0000 + 2.0 19 * c=2 c * 0.0000 + 1.0 1 * np c * 0.0000 + 1.0 1 * c' c= * 0.0000 + 2.0 19 * c' c=1 * 0.0000 + 2.0 19 * c' c=2 * 0.0000 + 1.3 6 * cs cp * -8.5000 + 1.3 6 cs sp cs cp -8.5000 + 1.3 6 cs sp cs h -8.5000 + 1.3 6 sp cs cp cp -8.5000 + 1.3 6 sp cs cp h -8.5000 + 1.0 1 c c' n c -8.0000 + 1.0 1 c c' n hn -12.0000 + 1.0 1 o' c' n c -8.0000 + 1.0 1 o' c' n hn -12.0000 + 1.0 1 h c' n c -8.0000 + 1.0 1 h c si c 0.0000 + 1.0 1 h c si h 0.0000 + 1.0 1 c si c si 0.0000 + 1.0 1 h si c si 0.0000 + 1.0 1 h c si o 0.0000 + 1.0 1 c si o si 0.0000 + 1.0 1 h si o si 0.0000 + 1.0 1 si o si o 0.0000 + 1.0 1 o si o c 0.0000 + 1.0 1 h si o c 0.0000 + 1.0 1 si o c h 0.0000 + 1.8 14 sz oz sz oz 0.0000 + 1.8 14 h sz oz sz 0.0000 + +#out_of_plane cvff + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.3 23 c' cp cp cp 10.0000 2 180.0000 + 2.3 23 cp c' o' o' 10.0000 2 180.0000 + 2.3 23 cp no o' o' 10.0000 2 180.0000 + 2.3 23 cp cp cp no 10.0000 2 180.0000 + 1.0 1 c c' n o' 10.0000 2 180.0000 + 1.0 1 c' n c hn 0.0500 2 180.0000 + 1.0 1 c c' n2 o' 10.0000 2 180.0000 + 1.0 1 h c' n2 o' 10.0000 2 180.0000 + 1.0 1 hn n2 c' hn 0.0500 2 180.0000 + 1.0 1 c c' o' o' 11.6000 2 180.0000 + 1.0 1 h c' o' o' 11.6000 2 180.0000 + 1.0 1 c' n c c 0.0500 2 180.0000 + 1.0 1 h c' o' n 0.0500 2 180.0000 + 1.0 1 cp cp cp h 0.3700 2 180.0000 + 1.0 1 cp cp cp c 0.3700 2 180.0000 + 1.0 1 cp cp cp cp 0.3700 2 180.0000 + 1.0 1 cp cp cp o' 0.0000 2 180.0000 + 1.0 1 cp cp h np 0.3700 2 180.0000 + 1.0 1 h cp np np 0.3700 2 180.0000 + 1.0 1 cp cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp np np 0.3700 2 180.0000 + 1.0 1 cp n2 hn hn 0.0000 2 180.0000 + 1.0 1 n c' n2 n2 10.0000 2 180.0000 + 1.0 1 hn np cp cp 0.3700 2 180.0000 + 1.0 1 c cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp cp np 0.3700 2 180.0000 + 1.0 1 c= c' n2 o' 10.0000 2 180.0000 + 1.0 1 c c= c' c= 11.1000 2 180.0000 + 1.0 1 h c= np c= 11.1000 2 180.0000 + 1.0 1 h c= c c= 11.1000 2 180.0000 + 1.0 1 c np cp cp 0.3700 2 180.0000 + 1.0 1 cp cp np np 0.3700 2 180.0000 + 1.3 6 sp cs cp h 2.9998 2 180.0000 + 1.3 6 cp cp cs h 0.3700 2 180.0000 + 1.3 7 h c' s' h 7.5300 2 180.0000 + 1.3 7 c c' c s' 7.5300 2 180.0000 + +#out_of_plane-out_of_plane cvff + +> E = Koo * Chi * Chi' + +!Ver Ref I J K L Koo +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c' n o' 0.0100 + 1.0 1 c' n c hn 0.0100 + 1.0 1 c c' n2 o' 0.0100 + 1.0 1 h c' n2 o' 0.0100 + 1.0 1 hn n2 c' hn 0.0100 + 1.0 1 c c' o' o' 0.0000 + 1.0 1 h c' o' o' 0.0000 + 1.0 1 c' n c c 0.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp c 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o' 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 n2 cp np np 0.0000 + 1.0 1 cp n2 hn hn 0.0000 + 1.0 1 n c' n2 n2 0.0100 + 1.0 1 hn np cp cp 0.0000 + 1.0 1 c cp cp np 0.0000 + 1.0 1 n2 cp cp np 0.0000 + 1.0 1 c= c' n2 o' 0.0100 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 c np cp cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.3 6 sp cs cp h 0.0000 + 1.3 6 cp cp cs h 0.0000 + +#angle-angle cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c c c -7.9000 + 1.0 1 h c h h 0.0000 + 1.0 1 h c h c 0.0000 + 1.0 1 h c c h -7.9000 + 1.0 1 h c c c -7.9000 + 1.0 1 c c h c 0.0000 + 1.0 1 h c h c' 0.0000 + 1.0 1 h c c' h -7.5000 + 1.0 1 c' n hn c 0.0000 + 1.0 1 c' n c hn -7.5000 + 1.0 1 c n c' hn 0.0000 + 1.0 1 c c n h -7.9000 + 1.0 1 c c h n -7.9000 + 1.0 1 h c c n -7.9000 + 1.0 1 c c c' h -7.9000 + 1.0 1 c c h c' 0.0000 + 1.0 1 c' c c h -7.9000 + 1.0 1 n c h c' -7.9000 + 1.0 1 n c c' h -7.9000 + 1.0 1 c' c n h -7.9000 + 1.0 1 n c c c' -7.9000 + 1.0 1 n c c' c -7.9000 + 1.0 1 c c n c' -7.9000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' -7.5000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 h c n h -7.5000 + 1.0 1 h c h n 0.0000 + 1.0 1 h c o h 0.0000 + 1.0 1 h c h o 0.0000 + 1.0 1 h c c o 0.0000 + 1.0 1 h c o c 0.0000 + 1.0 1 c c h o 0.0000 + 1.0 1 c c c o 0.0000 + 1.0 1 c c o c 0.0000 + 1.0 1 hn n c' hn 0.0000 + 1.0 1 hn n hn c' 0.0000 + 1.0 1 c c' o' o 0.0000 + 1.0 1 c c' o o' 0.0000 + 1.0 1 o c' c o' 0.0000 + 1.0 1 o' c' h o 0.0000 + 1.0 1 h c' o' o 0.0000 + 1.0 1 h c' o o' 0.0000 + 1.0 1 h c' o- o- 0.0000 + 1.0 1 o- c' h o- 0.0000 + 1.0 1 c c' o- o- 0.0000 + 1.0 1 o- c' c o- 0.0000 + 1.0 1 c' n c c 10.0000 + 1.0 1 c n c' c 10.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 o' c' n h 0.0000 + 1.0 1 o' c' h n 0.0000 + 1.0 1 cp cp h cp 14.0000 + 1.0 1 cp cp cp h 10.0000 + 1.0 1 cp c h h 0.0000 + 1.0 1 h c cp h -7.9000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp c c h -7.9000 + 1.0 1 h c cp c -7.9000 + 1.0 1 cp c h c 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 h c s h -10.0000 + 1.0 1 h c sh h -10.0000 + 1.0 1 s c h h 0.0000 + 1.0 1 sh c h h 0.0000 + 1.0 1 h c s c 0.0000 + 1.0 1 h c sh c 0.0000 + 1.0 1 c c h s 0.0000 + 1.0 1 c c h sh 0.0000 + 1.0 1 h c c s 0.0000 + 1.0 1 h c c sh 0.0000 + 1.0 1 c c h n3 0.0000 + 1.0 1 hn n3 hn hn 0.0000 + 1.0 1 c c n3 h 0.0000 + 1.0 1 h c c n3 0.0000 + 1.0 1 h c h n3 0.0000 + 1.0 1 h c n3 h 0.0000 + 1.0 1 c n3 c hn 0.0000 + 1.0 1 c n3 hn c 0.0000 + 1.0 1 c n hn hn 0.0000 + 1.0 1 hn n c hn 0.0000 + 1.0 1 c n3 hn hn 0.0000 + 1.0 1 hn n3 c hn 0.0000 + 1.0 1 c n3 c c 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp np cp 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp np h 0.0000 + 1.0 1 cp np hn cp 0.0000 + 1.0 1 cp np cp hn 0.0000 + 1.0 1 cp cp h c5 0.0000 + 1.0 1 h cp cp c5 0.0000 + 1.0 1 h cp c5 cp 0.0000 + 1.0 1 c5 c5 c5 cp 0.0000 + 1.0 1 c5 c5 cp c5 0.0000 + 1.0 1 np c5 cp c5 0.0000 + 1.0 1 cp c5 np c5 0.0000 + 1.0 1 cp c5 c5 np 0.0000 + 1.0 1 hn np c5 c5 0.0000 + 1.0 1 c5 np hn c5 0.0000 + 1.0 1 h c5 np c5 0.0000 + 1.0 1 np c5 h c5 0.0000 + 1.0 1 h c5 c5 np 0.0000 + 1.0 1 h c5 c5 c5 0.0000 + 1.0 1 c5 c5 h c5 0.0000 + 1.0 1 h c c c5 0.0000 + 1.0 1 h c c5 c 0.0000 + 1.0 1 c c h c5 0.0000 + 1.0 1 h c c5 h 0.0000 + 1.0 1 h c h c5 0.0000 + 1.0 1 c5 c5 c c5 0.0000 + 1.0 1 c c5 c5 c5 0.0000 + 1.0 1 np c5 c c5 0.0000 + 1.0 1 c c5 np c5 0.0000 + 1.0 1 c c5 c5 np 0.0000 + 1.0 1 h c5 np np 0.0000 + 1.0 1 np c5 h np 0.0000 + 1.0 1 n c' n n 0.0000 + 1.0 1 np cp np n 0.0000 + 1.0 1 np cp n np -8.0000 + 1.0 1 cp n hn hn 0.0000 + 1.0 1 hn n cp hn -8.0000 + 1.0 1 c c n3 c' -7.9000 + 1.0 1 c c c' n3 -7.9000 + 1.0 1 c' c c n3 -7.9000 + 1.0 1 h c n3 c' -7.9000 + 1.0 1 h c c' n3 -7.9000 + 1.0 1 c' c h n3 -7.9000 + 1.0 1 n cp np cp 0.0000 + 1.0 1 n cp cp np 0.0000 + 1.0 1 cp cp n np 0.0000 + 1.0 1 h c cp cp 0.0000 + 1.0 1 cp c h cp 0.0000 + 1.0 1 o' c' n c= 0.0000 + 1.0 1 o' c' c= n 0.0000 + 1.0 1 n c' o' c= 0.0000 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 c' c= c c= 0.0000 + 1.0 1 c c= c= c' 0.0000 + 1.0 1 h c c= c= 0.0000 + 1.0 1 h c c= h 0.0000 + 1.0 1 c= c h c= 0.0000 + 1.0 1 h c h c= 0.0000 + 1.0 1 h c= c= np 0.0000 + 1.0 1 np c= h c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 h c= c= c 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c np c= c= 0.0000 + 1.0 1 c= np c c= 0.0000 + 1.0 1 h c n c= 0.0000 + 1.0 1 c= c h n 0.0000 + 1.0 1 c' c n c= 0.0000 + 1.0 1 h c c= n 0.0000 + 1.0 1 c' c c= n 0.0000 + 1.0 1 c= c c' n 0.0000 + 1.0 1 c' c h c= 0.0000 + 1.0 1 h c c= c' 0.0000 + 1.0 1 h c c' c= 0.0000 + 1.0 1 c c np o 0.0000 + 1.0 1 h c np c 0.0000 + 1.0 1 o c c np 0.0000 + 1.0 1 h c c np 0.0000 + 1.0 1 h c np o 0.0000 + 1.0 1 c c o np 0.0000 + 1.0 1 h c o np 0.0000 + 1.0 1 c c h np 0.0000 + 1.0 1 o c h np 0.0000 + 1.0 1 c5 np c c5 0.0000 + 1.0 1 c np c5 c5 0.0000 + 1.0 1 np c5 c5 c5 0.0000 + 1.0 1 np c5 np c5 0.0000 + 1.0 1 n cp np c5 0.0000 + 1.0 1 np cp n c5 0.0000 + 1.0 1 n cp c5 np 0.0000 + 1.0 1 np c5 c5 np 0.0000 + 1.0 1 o- p o o- 0.0000 + 1.0 1 o p o- o- 0.0000 + 1.0 1 o- p o- o- 0.0000 + 1.0 1 h p o- o- 30.0000 + 1.0 1 o- p h o- 30.0000 + 1.0 1 o' p o o 0.0000 + 1.0 1 o' p o o' 0.0000 + 1.0 1 o p o' o 0.0000 + 1.0 1 o' p o' o 0.0000 + + + +#morse_bond cvff_auto + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 + 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900 + 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000 + 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150 + 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900 + 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000 + 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000 + 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000 + 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000 + 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361 + 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ s3e 1.7300 57.0000 2.0000 + 2.0 18 cp_ s4e 1.7300 57.0000 2.0000 + 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000 + 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000 + 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000 + 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000 + 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000 + 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000 + 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000 + 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000 + 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000 + 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000 + 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000 + 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000 + 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000 + 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000 + 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000 + 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 c_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000 + 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000 + 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000 + 2.0 18 c'_ n_ 1.3600 97.0000 2.0000 + 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000 + 2.0 18 c'_ np_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ o_ 1.3400 100.0000 2.0000 + 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600 + 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600 + 2.0 18 c'_ op_ 1.3500 73.5252 2.0000 + 2.0 18 c'_ s_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361 + 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361 + 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000 + 2.0 18 c'_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c'_ p_ 1.7200 60.3455 2.0000 + 2.0 18 c'_ f_ 1.3900 54.4273 2.0000 + 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000 + 2.0 18 c'_ br_ 1.8750 57.0702 2.0000 + 2.0 18 c'_ si_ 1.8300 59.8388 2.0000 + 2.0 18 c'_ i_ 2.0610 52.1506 2.0000 + 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000 + 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000 + 2.0 18 cp_ na_ 1.4120 64.4438 2.0000 + 2.0 18 cp_ n_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000 + 2.0 18 cp_ np_ 1.3500 110.0000 2.0000 + 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000 + 2.0 18 cp_ o_ 1.3700 96.0000 2.0000 + 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000 + 2.0 18 cp_ op_ 1.3700 105.0000 2.0000 + 2.0 18 cp_ s_ 1.7300 57.0000 2.0000 + 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000 + 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000 + 2.0 18 cp_ h_ 1.0800 116.0000 1.7700 + 2.0 18 cp_ p_ 1.7000 58.7607 2.0000 + 2.0 18 cp_ f_ 1.3630 124.0000 2.0000 + 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 cp_ br_ 1.9200 55.9000 2.0000 + 2.0 18 cp_ i_ 2.0410 54.3628 2.0000 + 2.0 18 cp_ si_ 1.8100 56.2919 2.0000 + 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000 + 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000 + 2.0 18 ci_ h_ 1.0800 116.0000 1.7700 + 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000 + 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000 + 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000 + 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000 + 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000 + 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_ na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000 + 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000 + 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000 + 2.0 18 c=_ np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_ o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_ op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_ h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_ p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_ s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_ f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_ br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_ i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_ si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000 + 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000 + 2.0 18 cr_ n_ 1.3200 97.0000 2.0000 + 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000 + 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000 + 2.0 18 ct_ na_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n_ 1.3550 72.3612 2.0000 + 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000 + 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000 + 2.0 18 ct_ o_ 1.3130 91.9541 2.0000 + 2.0 18 ct_ s_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ op_ 1.3000 86.6170 2.0000 + 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000 + 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000 + 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000 + 2.0 18 ct_ p_ 1.6700 68.3667 2.0000 + 2.0 18 ct_ h_ 1.0530 101.1528 1.7700 + 2.0 18 ct_ f_ 1.3400 69.5983 2.0000 + 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000 + 2.0 18 ct_ br_ 1.8250 67.2132 2.0000 + 2.0 18 ct_ i_ 2.0110 62.2317 2.0000 + 2.0 18 ct_ si_ 1.7800 66.8241 2.0000 + 2.0 18 na_ na_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n_ 1.3670 55.4242 2.0000 + 2.0 18 na_ np_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 na_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 na_ o_ 1.3250 75.3375 2.0000 + 2.0 18 na_ s_ 1.7320 51.7351 2.0000 + 2.0 18 na_ op_ 1.3120 68.5440 2.0000 + 2.0 18 na_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 na_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 na_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 na_ p_ 1.6820 52.6350 2.0000 + 2.0 18 na_ h_ 1.0260 88.0000 2.2800 + 2.0 18 na_ f_ 1.3520 50.2463 2.0000 + 2.0 18 na_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 na_ br_ 1.8370 50.9585 2.0000 + 2.0 18 na_ i_ 2.0230 46.0026 2.0000 + 2.0 18 na_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ n_ 1.3400 55.0000 2.0000 + 2.0 18 n_ np_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_1 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_2 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_3 1.3400 68.2000 2.0000 + 2.0 18 n_ n+_ 1.3670 52.6590 2.0000 + 2.0 18 n_ o_ 1.2980 75.3158 2.0000 + 2.0 18 n_ s_ 1.7050 52.6552 2.0000 + 2.0 18 n_ op_ 1.2850 66.7770 2.0000 + 2.0 18 n_ o'_ 1.2850 59.8770 2.0000 + 2.0 18 n_ sp_ 1.6750 48.3711 2.0000 + 2.0 18 n_ s'_ 1.6750 52.0711 2.0000 + 2.0 18 n_ p_ 1.6550 54.9881 2.0000 + 2.0 18 n_ h_ 1.0260 93.0000 2.2800 + 2.0 18 n_ f_ 1.3250 47.3464 2.0000 + 2.0 18 n_ cl_ 1.6620 56.8901 2.0000 + 2.0 18 n_ br_ 1.8100 51.5995 2.0000 + 2.0 18 n_ i_ 1.9960 46.6743 2.0000 + 2.0 18 n_ si_ 1.7650 54.2016 2.0000 + 2.0 18 np_ np_ 1.3400 102.0000 2.0000 + 2.0 18 np_ n=_ 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_1 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_2 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_3 1.3400 81.4000 2.0000 + 2.0 18 np_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 np_ o_ 1.2980 88.5158 2.0000 + 2.0 18 np_ o'_ 1.2850 73.0770 2.0000 + 2.0 18 np_ o-_ 1.2850 79.9770 2.0000 + 2.0 18 np_ op_ 1.2850 79.9770 2.0000 + 2.0 18 np_ s_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s'_ 1.6750 65.2711 2.0000 + 2.0 18 np_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 np_ p_ 1.6550 68.1881 2.0000 + 2.0 18 np_ h_ 1.0260 93.0000 2.2800 + 2.0 18 np_ f_ 1.3250 60.5464 2.0000 + 2.0 18 np_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 np_ br_ 1.8100 64.7995 2.0000 + 2.0 18 np_ i_ 1.9960 59.8743 2.0000 + 2.0 18 np_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000 + 2.0 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1.8100 64.7995 2.0000 + 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000 + 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000 + 2.0 18 n+_ o_ 1.3250 72.7505 2.0000 + 2.0 18 n+_ s_ 1.7320 50.0292 2.0000 + 2.0 18 n+_ op_ 1.3120 65.4265 2.0000 + 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000 + 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000 + 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000 + 2.0 18 n+_ p_ 1.6820 52.2884 2.0000 + 2.0 18 n+_ h_ 1.0650 88.7167 2.2800 + 2.0 18 n+_ f_ 1.3520 44.5093 2.0000 + 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000 + 2.0 18 n+_ br_ 1.8370 49.1485 2.0000 + 2.0 18 n+_ i_ 2.0230 44.3191 2.0000 + 2.0 18 n+_ si_ 1.7920 51.7353 2.0000 + 2.0 18 nz_ nz_ 1.09758 226.8 2.6829 + 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829 + 2.0 18 o_ o_ 1.20800 118.86 2.6484 + 2.0 18 o_ s_ 1.6930 72.0212 2.0000 + 2.0 18 o_ op_ 1.2430 87.6930 2.0000 + 2.0 18 o_ o'_ 1.2430 80.7930 2.0000 + 2.0 18 o_ sp_ 1.6330 67.9896 2.0000 + 2.0 18 o_ s'_ 1.6330 71.6896 2.0000 + 2.0 18 o_ p_ 1.6100 61.3000 2.0000 + 2.0 18 o_ si_ 1.6650 98.2000 2.0000 + 2.0 18 o_ h_ 0.9600 95.0000 2.2800 + 2.0 18 o_ f_ 1.4180 56.0000 2.0000 + 2.0 18 o_ cl_ 1.6500 76.7658 2.0000 + 2.0 18 o_ br_ 1.7980 71.1997 2.0000 + 2.0 18 o_ i_ 1.9840 66.2467 2.0000 + 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000 + 2.0 18 o'_ op_ 1.2300 68.1000 2.0000 + 2.0 18 o'_ s_ 1.5900 90.1047 2.0000 + 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000 + 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000 + 2.0 18 o'_ p_ 1.4800 131.0000 2.0000 + 2.0 18 o'_ h_ 0.9830 114.6152 2.0000 + 2.0 18 o'_ f_ 1.2700 51.0126 2.0000 + 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000 + 2.0 18 o'_ br_ 1.7550 58.3239 2.0000 + 2.0 18 o'_ i_ 1.9410 53.3079 2.0000 + 2.0 18 o'_ si_ 1.6500 113.6866 2.0000 + 2.0 18 op_ op_ 1.2300 75.0000 2.0000 + 2.0 18 op_ s_ 1.6800 66.6937 2.0000 + 2.0 18 op_ sp_ 1.6500 61.9610 2.0000 + 2.0 18 op_ s'_ 1.6200 65.7436 2.0000 + 2.0 18 op_ p_ 1.6300 71.5226 2.0000 + 2.0 18 op_ h_ 0.9830 121.5152 2.0000 + 2.0 18 op_ f_ 1.2700 57.9126 2.0000 + 2.0 18 op_ cl_ 1.6070 69.8485 2.0000 + 2.0 18 op_ br_ 1.7550 65.2239 2.0000 + 2.0 18 op_ i_ 1.9410 60.2079 2.0000 + 2.0 18 op_ si 1.5870 73.0600 2.0000 + 2.0 18 o-_ p_ 1.4800 107.0000 2.0000 + 2.0 18 s_ s_ 2.0547 45.0000 2.0000 + 2.0 18 s_ sp_ 2.0400 43.7815 2.0000 + 2.0 18 s_ s'_ 2.0400 47.4815 2.0000 + 2.0 18 s_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000 + 2.0 18 s'_ p_ 1.9700 63.8131 2.0000 + 2.0 18 s'_ h_ 1.3730 79.2035 2.0000 + 2.0 18 s'_ f_ 1.6600 48.8255 2.0000 + 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000 + 2.0 18 s'_ br_ 2.1450 46.9004 2.0000 + 2.0 18 s'_ i_ 2.3310 41.9068 2.0000 + 2.0 18 s'_ si_ 2.0800 61.8936 2.0000 + 2.0 18 s-_ p_ 1.9800 52.7450 2.0000 + 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000 + 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000 + 2.0 18 sp_ p_ 1.9900 43.7949 2.0000 + 2.0 18 sp_ h_ 1.3730 75.5035 1.7700 + 2.0 18 sp_ f_ 1.6600 45.1255 2.0000 + 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000 + 2.0 18 sp_ br_ 2.1450 43.2004 2.0000 + 2.0 18 sp_ i_ 2.3310 38.2068 2.0000 + 2.0 18 sp_ si_ 2.1000 41.8565 2.0000 + 2.0 18 p_ p_ 1.9700 44.0000 2.0000 + 2.0 18 p_ h_ 1.4300 56.0000 2.0000 + 2.0 18 p_ f_ 1.5400 57.5916 2.0000 + 2.0 18 p_ cl_ 2.0430 52.2057 2.0000 + 2.0 18 p_ br_ 2.1800 45.7868 2.0000 + 2.0 18 p_ i_ 2.3110 40.6770 2.0000 + 2.0 18 p_ si_ 1.9170 42.0518 2.0000 + 2.0 18 h_ h_ 0.74611 104.207 1.9561 + 2.0 18 h_ f_ 1.0230 130.1826 2.0000 + 2.0 18 h_ cl_ 1.3600 86.4756 2.0000 + 2.0 18 h_ br_ 1.5080 78.5432 2.0000 + 2.0 18 h_ i_ 1.6940 73.0108 2.0000 + 2.0 18 h_ si_ 1.4630 72.0792 2.0000 + 2.0 18 d_ d_ 0.74164 106.010 1.9382 + 2.0 18 f_ f_ 1.4170 37.5 2.6284 + 2.0 18 f_ cl_ 1.6470 51.7795 2.0000 + 2.0 18 f_ br_ 1.7950 48.3750 2.0000 + 2.0 18 f_ i_ 1.9810 43.5416 2.0000 + 2.0 18 f_ si_ 1.5870 74.3350 2.0000 + 2.0 18 cl_ cl_ 1.988 58.066 2.0183 + 2.0 18 cl_ br_ 2.1320 52.2969 2.0000 + 2.0 18 cl_ i_ 2.3180 47.3349 2.0000 + 2.0 18 cl_ si_ 2.0870 51.9937 2.0000 + 2.0 18 br_ br_ 2.290 46.336 1.9469 + 2.0 18 br_ i_ 2.4660 41.4039 2.0000 + 2.0 18 br_ si_ 2.2350 45.0580 2.0000 + 2.0 18 i_ i_ 2.662 36.46 1.8383 + 2.0 18 i_ si_ 2.4210 39.7416 2.0000 + 2.0 18 si_ si_ 3.0900 36.0000 2.0000 + +#quadratic_bond cvff_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 18 c3m_ c3m_ 1.5100 322.7158 + 2.0 18 c3m_ c4m_ 1.5260 322.7158 + 2.0 18 c3m_ c_ 1.5260 322.7158 + 2.0 18 c3m_ c'_ 1.5200 283.0924 + 2.0 18 c3m_ cp_ 1.5100 283.0924 + 2.0 18 c3m_ c=_ 1.5000 322.8000 + 2.0 18 c3m_ c=_1 1.5000 322.8000 + 2.0 18 c3m_ c=_2 1.5000 322.8000 + 2.0 18 c3m_ c=_3 1.5000 322.8000 + 2.0 18 c3m_ ct_ 1.4000 340.0000 + 2.0 18 c3m_ na_ 1.4700 356.5988 + 2.0 18 c3m_ n3m_ 1.4850 356.5988 + 2.0 18 c3m_ n4m_ 1.4700 356.5988 + 2.0 18 c3m_ n_ 1.4600 377.5752 + 2.0 18 c3m_ np_ 1.4750 336.8000 + 2.0 18 c3m_ n=_ 1.4750 336.8000 + 2.0 18 c3m_ n=_1 1.4750 336.8000 + 2.0 18 c3m_ n=_2 1.4750 336.8000 + 2.0 18 c3m_ n=_3 1.4750 336.8000 + 2.0 18 c3m_ n+_ 1.4620 270.8836 + 2.0 18 c3m_ o_ 1.4250 273.2000 + 2.0 18 c3m_ o'_ 1.3800 318.9484 + 2.0 18 c3m_ o3e_ 1.4340 273.2000 + 2.0 18 c3m_ o4e_ 1.4250 273.2000 + 2.0 18 c3m_ op_ 1.3800 346.5484 + 2.0 18 c3m_ s_ 1.8000 228.0000 + 2.0 18 c3m_ sp_ 1.7700 242.5324 + 2.0 18 c3m_ s'_ 1.7700 257.3324 + 2.0 18 c3m_ s3e_ 1.8000 228.0000 + 2.0 18 c3m_ s4e_ 1.8000 228.0000 + 2.0 18 c3m_ h_ 1.1050 340.6175 + 2.0 18 c3m_ p_ 1.7500 249.1344 + 2.0 18 c3m_ f_ 1.3630 496.0000 + 2.0 18 c3m_ cl_ 1.7610 314.0000 + 2.0 18 c3m_ br_ 1.9200 223.6000 + 2.0 18 c3m_ si_ 1.8090 238.0000 + 2.0 18 c3m_ i_ 2.1200 200.0000 + 2.0 18 c4m_ c4m_ 1.5520 322.7158 + 2.0 18 c4m_ c_ 1.5260 322.7158 + 2.0 18 c4m_ c'_ 1.5200 283.0924 + 2.0 18 c4m_ cp_ 1.5100 283.0924 + 2.0 18 c4m_ c=_ 1.5000 322.8000 + 2.0 18 c4m_ c=_1 1.5000 322.8000 + 2.0 18 c4m_ c=_2 1.5000 322.8000 + 2.0 18 c4m_ c=_3 1.5000 322.8000 + 2.0 18 c4m_ ct_ 1.4000 340.0000 + 2.0 18 c4m_ na_ 1.4700 356.5988 + 2.0 18 c4m_ n3m_ 1.4700 356.5988 + 2.0 18 c4m_ n4m_ 1.4670 356.5988 + 2.0 18 c4m_ n_ 1.4600 377.5752 + 2.0 18 c4m_ np_ 1.4750 336.8000 + 2.0 18 c4m_ n=_ 1.4750 336.8000 + 2.0 18 c4m_ n=_1 1.4750 336.8000 + 2.0 18 c4m_ n=_2 1.4750 336.8000 + 2.0 18 c4m_ n=_3 1.4750 336.8000 + 2.0 18 c4m_ n+_ 1.4620 270.8836 + 2.0 18 c4m_ o_ 1.4250 273.2000 + 2.0 18 c4m_ o'_ 1.3800 318.9484 + 2.0 18 c4m_ o3e_ 1.4250 273.2000 + 2.0 18 c4m_ o4e_ 1.4462 273.2000 + 2.0 18 c4m_ op_ 1.3800 346.5484 + 2.0 18 c4m_ s_ 1.8000 228.0000 + 2.0 18 c4m_ sp_ 1.7700 242.5324 + 2.0 18 c4m_ s'_ 1.7700 257.3324 + 2.0 18 c4m_ s3e_ 1.8000 228.0000 + 2.0 18 c4m_ s4e_ 1.8470 228.0000 + 2.0 18 c4m_ h_ 1.1050 340.6175 + 2.0 18 c4m_ p_ 1.7500 249.1344 + 2.0 18 c4m_ f_ 1.3630 496.0000 + 2.0 18 c4m_ cl_ 1.7610 314.0000 + 2.0 18 c4m_ br_ 1.9200 223.6000 + 2.0 18 c4m_ si_ 1.8090 238.0000 + 2.0 18 c4m_ i_ 2.1200 200.0000 + 2.0 18 c_ n3m_ 1.4700 356.5988 + 2.0 18 c_ n4m_ 1.4700 356.5988 + 2.0 18 c'_ n3m_ 1.4460 272.0000 + 2.0 18 c'_ n4m_ 1.4000 332.0000 + 2.0 18 c'_ s3e_ 1.7700 175.0035 + 2.0 18 c'_ s4e_ 1.7700 175.0035 + 2.0 18 cp_ n3m_ 1.4200 280.0000 + 2.0 18 cp_ n4m_ 1.4200 280.0000 + 2.0 18 cp_ s3e 1.7300 228.0000 + 2.0 18 cp_ s4e 1.7300 228.0000 + 2.0 18 c=_ n3m_ 1.4370 273.7168 + 2.0 18 c=_ n4m_ 1.4370 273.7168 + 2.0 18 c=_1 n3m_ 1.4370 273.7168 + 2.0 18 c=_1 n4m_ 1.4370 273.7168 + 2.0 18 c=_2 n3m_ 1.4370 273.7168 + 2.0 18 c=_2 n4m_ 1.4370 273.7168 + 2.0 18 c=_3 n3m_ 1.4370 273.7168 + 2.0 18 c=_3 n4m_ 1.4370 273.7168 + 2.0 18 c=_ s3e_ 1.7750 254.9440 + 2.0 18 c=_ s4e_ 1.7750 254.9440 + 2.0 18 c=_1 s3e_ 1.7750 254.9440 + 2.0 18 c=_1 s4e_ 1.7750 254.9440 + 2.0 18 c=_2 s3e_ 1.7750 254.9440 + 2.0 18 c=_2 s4e_ 1.7750 254.9440 + 2.0 18 c=_3 s3e_ 1.7750 254.9440 + 2.0 18 c=_3 s4e_ 1.7750 254.9440 + 2.0 18 ct_ n3m_ 1.3820 286.8096 + 2.0 18 ct_ n4m_ 1.3820 286.8096 + 2.0 18 ct_ s3e_ 1.7200 271.4328 + 2.0 18 ct_ s4e_ 1.7200 271.4328 + 2.0 18 na_ n3m_ 1.3940 220.8000 + 2.0 18 na_ n4m_ 1.3940 220.8000 + 2.0 18 na_ s3e_ 1.7320 206.9404 + 2.0 18 na_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ n3m_ 1.3940 220.8000 + 2.0 18 n3m_ n4m_ 1.3940 220.8000 + 2.0 18 n3m_ n_ 1.3670 221.6968 + 2.0 18 n3m_ np_ 1.3670 274.4968 + 2.0 18 n3m_ n=_ 1.3670 274.4968 + 2.0 18 n3m_ n=_1 1.3670 274.4968 + 2.0 18 n3m_ n=_2 1.3670 274.4968 + 2.0 18 n3m_ n=_3 1.3670 274.4968 + 2.0 18 n3m_ n+_ 1.3940 211.1592 + 2.0 18 n3m_ o_ 1.3250 301.3500 + 2.0 18 n3m_ op_ 1.3120 274.1760 + 2.0 18 n3m_ o'_ 1.3120 246.5760 + 2.0 18 n3m_ s_ 1.7320 206.9404 + 2.0 18 n3m_ sp_ 1.7020 190.9752 + 2.0 18 n3m_ s'_ 1.7020 205.7752 + 2.0 18 n3m_ s3e_ 1.7320 206.9404 + 2.0 18 n3m_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ p_ 1.6820 210.5400 + 2.0 18 n3m_ h_ 1.0260 457.4592 + 2.0 18 n3m_ f_ 1.3520 200.9852 + 2.0 18 n3m_ cl_ 1.6890 226.4260 + 2.0 18 n3m_ br_ 1.8370 203.8340 + 2.0 18 n3m_ i_ 2.0230 184.0104 + 2.0 18 n3m_ si_ 1.7920 204.4236 + 2.0 18 n4m_ n4m_ 1.3940 220.8000 + 2.0 18 n4m_ n_ 1.3670 221.6968 + 2.0 18 n4m_ np_ 1.3670 274.4968 + 2.0 18 n4m_ n=_ 1.3670 274.4968 + 2.0 18 n4m_ n=_1 1.3670 274.4968 + 2.0 18 n4m_ n=_2 1.3670 274.4968 + 2.0 18 n4m_ n=_3 1.3670 274.4968 + 2.0 18 n4m_ n+_ 1.3940 211.1592 + 2.0 18 n4m_ o_ 1.3250 301.3500 + 2.0 18 n4m_ op_ 1.3120 274.1760 + 2.0 18 n4m_ o'_ 1.3120 246.5760 + 2.0 18 n4m_ s_ 1.7320 206.9404 + 2.0 18 n4m_ sp_ 1.7020 190.9752 + 2.0 18 n4m_ s'_ 1.7020 205.7752 + 2.0 18 n4m_ s3e_ 1.7320 206.9404 + 2.0 18 n4m_ s4e_ 1.7320 206.9404 + 2.0 18 n4m_ p_ 1.6820 210.5400 + 2.0 18 n4m_ h_ 1.0260 457.4592 + 2.0 18 n4m_ f_ 1.3520 200.9852 + 2.0 18 n4m_ cl_ 1.6890 226.4260 + 2.0 18 n4m_ br_ 1.8370 203.8340 + 2.0 18 n4m_ i_ 2.0230 184.0104 + 2.0 18 n4m_ si_ 1.7920 204.4236 + 2.0 18 n_ s3e_ 1.7050 210.6208 + 2.0 18 n_ s4e_ 1.7050 210.6208 + 2.0 18 np_ s3e_ 1.7050 263.4208 + 2.0 18 np_ s4e_ 1.7050 263.4208 + 2.0 18 n=_ s3e_ 1.7050 263.4208 + 2.0 18 n=_ s4e_ 1.7050 263.4208 + 2.0 18 n=_1 s3e_ 1.7050 263.4208 + 2.0 18 n=_1 s4e_ 1.7050 263.4208 + 2.0 18 n=_2 s3e_ 1.7050 263.4208 + 2.0 18 n=_2 s4e_ 1.7050 263.4208 + 2.0 18 n=_3 s3e_ 1.7050 263.4208 + 2.0 18 n=_3 s4e_ 1.7050 263.4208 + 2.0 18 o_ s3e_ 1.6930 288.0848 + 2.0 18 o_ s4e_ 1.6930 288.0848 + 2.0 18 op_ s3e_ 1.6800 266.7748 + 2.0 18 op_ s4e_ 1.6800 266.7748 + 2.0 18 o'_ s3e_ 1.6500 239.5744 + 2.0 18 o'_ s4e_ 1.6500 239.5744 + 2.0 18 s_ s3e_ 2.1000 160.0000 + 2.0 18 s_ s4e_ 2.1000 160.0000 + 2.0 18 sp_ s3e_ 2.0400 175.1260 + 2.0 18 sp_ s4e_ 2.0400 175.1260 + 2.0 18 s'_ s3e_ 2.0400 189.9260 + 2.0 18 s'_ s4e_ 2.0400 189.9260 + 2.0 18 s3e_ s3e_ 2.0000 180.0000 + 2.0 18 s3e_ s4e_ 2.0000 180.0000 + 2.0 18 s3e_ p_ 2.0200 186.8792 + 2.0 18 s3e_ h_ 1.3300 274.1288 + 2.0 18 s3e_ f_ 1.6900 204.8184 + 2.0 18 s3e_ cl_ 2.0270 212.0812 + 2.0 18 s3e_ br_ 2.1750 187.8836 + 2.0 18 s3e_ i_ 2.3610 167.7624 + 2.0 18 s3e_ si_ 2.1300 177.2928 + 2.0 18 s4e_ s4e_ 2.0000 180.0000 + 2.0 18 s4e_ p_ 2.0200 186.8792 + 2.0 18 s4e_ h_ 1.3300 274.1288 + 2.0 18 s4e_ f_ 1.6900 204.8184 + 2.0 18 s4e_ cl_ 2.0270 212.0812 + 2.0 18 s4e_ br_ 2.1750 187.8836 + 2.0 18 s4e_ i_ 2.3610 167.7624 + 2.0 18 s4e_ si_ 2.1300 177.2928 + 2.0 18 c_ c_ 1.5260 322.7158 + 2.0 18 c_ c'_ 1.5200 283.0924 + 2.0 18 c_ cp_ 1.5100 283.0924 + 2.0 18 c_ c=_ 1.5000 322.8000 + 2.0 18 c_ c=_1 1.5000 322.8000 + 2.0 18 c_ c=_2 1.5000 322.8000 + 2.0 18 c_ c=_3 1.5000 322.8000 + 2.0 18 c_ ct_ 1.4000 340.0000 + 2.0 18 c_ na_ 1.4700 356.5988 + 2.0 18 c_ n_ 1.4600 377.5752 + 2.0 18 c_ np_ 1.4750 336.8000 + 2.0 18 c_ n=_ 1.4750 336.8000 + 2.0 18 c_ n=_1 1.4750 336.8000 + 2.0 18 c_ n=_2 1.4750 336.8000 + 2.0 18 c_ n=_3 1.4750 336.8000 + 2.0 18 c_ n+_ 1.4620 270.8836 + 2.0 18 c_ o_ 1.4250 273.2000 + 2.0 18 c_ op_ 1.3800 346.5484 + 2.0 18 c_ o'_ 1.3800 318.9484 + 2.0 18 c_ s_ 1.8000 228.0000 + 2.0 18 c_ sp_ 1.7700 242.5324 + 2.0 18 c_ s'_ 1.7700 257.3324 + 2.0 18 c_ h_ 1.1050 340.6175 + 2.0 18 c_ p_ 1.7500 249.1344 + 2.0 18 c_ f_ 1.3630 496.0000 + 2.0 18 c_ cl_ 1.7610 314.0000 + 2.0 18 c_ br_ 1.9200 223.6000 + 2.0 18 c_ si_ 1.8090 238.0000 + 2.0 18 c_ i_ 2.1200 200.0000 + 2.0 18 c'_ c'_ 1.5000 266.4000 + 2.0 18 c'_ cp_ 1.5000 284.3316 + 2.0 18 c'_ c=_ 1.5000 322.8000 + 2.0 18 c'_ c=_1 1.5000 322.8000 + 2.0 18 c'_ c=_2 1.5000 322.8000 + 2.0 18 c'_ c=_3 1.5000 322.8000 + 2.0 18 c'_ ct_ 1.4200 311.1492 + 2.0 18 c'_ n_ 1.3600 388.0000 + 2.0 18 c'_ n=_ 1.4050 296.2996 + 2.0 18 c'_ n=_1 1.4050 296.2996 + 2.0 18 c'_ n=_2 1.4050 296.2996 + 2.0 18 c'_ n=_3 1.4050 296.2996 + 2.0 18 c'_ np_ 1.4050 296.2996 + 2.0 18 c'_ o_ 1.3400 400.0000 + 2.0 18 c'_ o'_ 1.2200 615.3220 + 2.0 18 c'_ o-_ 1.2500 572.8860 + 2.0 18 c'_ op_ 1.3500 294.1008 + 2.0 18 c'_ s_ 1.7700 175.0035 + 2.0 18 c'_ s'_ 1.6110 510.2775 + 2.0 18 c'_ s-_ 1.6800 280.3060 + 2.0 18 c'_ sp_ 1.7400 215.3532 + 2.0 18 c'_ h_ 1.1050 340.6175 + 2.0 18 c'_ p_ 1.7200 241.3820 + 2.0 18 c'_ f_ 1.3900 217.7092 + 2.0 18 c'_ cl_ 1.7270 249.8588 + 2.0 18 c'_ br_ 1.8750 228.2808 + 2.0 18 c'_ si_ 1.8300 239.3552 + 2.0 18 c'_ i_ 2.0610 208.6024 + 2.0 18 cp_ cp_ 1.3900 480.0000 + 2.0 18 cp_ c=_ 1.5000 322.8000 + 2.0 18 cp_ c=_1 1.5000 322.8000 + 2.0 18 cp_ c=_2 1.5000 322.8000 + 2.0 18 cp_ c=_3 1.5000 322.8000 + 2.0 18 cp_ ct_ 1.4000 321.6716 + 2.0 18 cp_ na_ 1.4120 257.7752 + 2.0 18 cp_ n_ 1.4200 280.0000 + 2.0 18 cp_ n=_ 1.3850 316.0380 + 2.0 18 cp_ n=_1 1.3850 316.0380 + 2.0 18 cp_ n=_2 1.3850 316.0380 + 2.0 18 cp_ n=_3 1.3850 316.0380 + 2.0 18 cp_ np_ 1.3500 440.0000 + 2.0 18 cp_ n+_ 1.4120 251.3344 + 2.0 18 cp_ o_ 1.3700 384.0000 + 2.0 18 cp_ o'_ 1.3300 297.4852 + 2.0 18 cp_ op_ 1.3700 420.0000 + 2.0 18 cp_ s_ 1.7300 228.0000 + 2.0 18 cp_ s'_ 1.7200 239.8024 + 2.0 18 cp_ sp_ 1.7106 320.0000 + 2.0 18 cp_ h_ 1.0800 363.4164 + 2.0 18 cp_ p_ 1.7000 235.0428 + 2.0 18 cp_ f_ 1.3630 496.0000 + 2.0 18 cp_ cl_ 1.7610 314.0000 + 2.0 18 cp_ br_ 1.9200 223.6000 + 2.0 18 cp_ i_ 2.0410 217.4512 + 2.0 18 cp_ si_ 1.8100 225.1676 + 2.0 18 ci_ ci_ 1.3900 280.0000 + 2.0 18 ci_ ni_ 1.3800 320.0000 + 2.0 18 ci_ h_ 1.0800 363.4164 + 2.0 18 c=_ c=_ 1.3300 655.2000 + 2.0 18 c=_3 c=_3 1.3300 655.2000 + 2.0 18 c=_1 c=_3 1.3300 655.2000 + 2.0 18 c=_2 c=_2 1.4100 480.0000 + 2.0 18 c=_1 c=_2 1.4800 320.0000 + 2.0 18 c=_1 c=_1 1.4800 320.0000 + 2.0 18 c=_2 c=_3 1.4800 320.0000 + 2.0 18 c=_ ct_ 1.4250 337.6424 + 2.0 18 c=_ na_ 1.4370 273.7168 + 2.0 18 c=_ n_ 1.4100 279.0740 + 2.0 18 c=_1 ct_ 1.4250 337.6424 + 2.0 18 c=_1 na_ 1.4370 273.7168 + 2.0 18 c=_1 n_ 1.4100 279.0740 + 2.0 18 c=_2 ct_ 1.4250 337.6424 + 2.0 18 c=_2 na_ 1.4370 273.7168 + 2.0 18 c=_2 n_ 1.4100 279.0740 + 2.0 18 c=_3 ct_ 1.4250 337.6424 + 2.0 18 c=_3 na_ 1.4370 273.7168 + 2.0 18 c=_3 n_ 1.4100 279.0740 + 2.0 18 c=_ n=_ 1.2600 560.0000 + 2.0 18 c=_3 n=_3 1.2600 560.0000 + 2.0 18 c=_1 n=_3 1.2600 560.0000 + 2.0 18 c=_3 n=_1 1.2600 560.0000 + 2.0 18 c=_2 n=_2 1.3430 493.5268 + 2.0 18 c=_1 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_1 1.4100 331.8740 + 2.0 18 c=_1 n=_1 1.4100 331.8740 + 2.0 18 c=_3 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_3 1.4100 331.8740 + 2.0 18 c=_ np_ 1.4100 331.8740 + 2.0 18 c=_ o_ 1.3680 355.1988 + 2.0 18 c=_ op_ 1.3550 340.5116 + 2.0 18 c=_ o'_ 1.3550 312.9116 + 2.0 18 c=_ h_ 1.0900 361.6000 + 2.0 18 c=_ p_ 1.7250 250.9988 + 2.0 18 c=_ s_ 1.7750 254.9440 + 2.0 18 c=_ sp_ 1.7450 240.9880 + 2.0 18 c=_ s'_ 1.7450 255.7880 + 2.0 18 c=_ f_ 1.3950 285.1320 + 2.0 18 c=_ cl_ 1.7320 278.5132 + 2.0 18 c=_ br_ 1.8800 253.7008 + 2.0 18 c=_ i_ 2.0660 233.4432 + 2.0 18 c=_ si_ 1.8350 241.0424 + 2.0 18 c=_1 np_ 1.4100 331.8740 + 2.0 18 c=_1 o_ 1.3680 355.1988 + 2.0 18 c=_1 op_ 1.3550 340.5116 + 2.0 18 c=_1 o'_ 1.3550 312.9116 + 2.0 18 c=_1 h_ 1.0900 361.6000 + 2.0 18 c=_1 p_ 1.7250 250.9988 + 2.0 18 c=_1 s_ 1.7750 254.9440 + 2.0 18 c=_1 sp_ 1.7450 240.9880 + 2.0 18 c=_1 s'_ 1.7450 255.7880 + 2.0 18 c=_1 f_ 1.3950 285.1320 + 2.0 18 c=_1 cl_ 1.7320 278.5132 + 2.0 18 c=_1 br_ 1.8800 253.7008 + 2.0 18 c=_1 i_ 2.0660 233.4432 + 2.0 18 c=_1 si_ 1.8350 241.0424 + 2.0 18 c=_2 np_ 1.4100 331.8740 + 2.0 18 c=_2 o_ 1.3680 355.1988 + 2.0 18 c=_2 op_ 1.3550 340.5116 + 2.0 18 c=_2 o'_ 1.3550 312.9116 + 2.0 18 c=_2 h_ 1.0900 361.6000 + 2.0 18 c=_2 p_ 1.7250 250.9988 + 2.0 18 c=_2 s_ 1.7750 254.9440 + 2.0 18 c=_2 sp_ 1.7450 240.9880 + 2.0 18 c=_2 s'_ 1.7450 255.7880 + 2.0 18 c=_2 f_ 1.3950 285.1320 + 2.0 18 c=_2 cl_ 1.7320 278.5132 + 2.0 18 c=_2 br_ 1.8800 253.7008 + 2.0 18 c=_2 i_ 2.0660 233.4432 + 2.0 18 c=_2 si_ 1.8350 241.0424 + 2.0 18 c=_3 np_ 1.4100 331.8740 + 2.0 18 c=_3 o_ 1.3680 355.1988 + 2.0 18 c=_3 op_ 1.3550 340.5116 + 2.0 18 c=_3 o'_ 1.3550 312.9116 + 2.0 18 c=_3 h_ 1.0900 361.6000 + 2.0 18 c=_3 p_ 1.7250 250.9988 + 2.0 18 c=_3 s_ 1.7750 254.9440 + 2.0 18 c=_3 sp_ 1.7450 240.9880 + 2.0 18 c=_3 s'_ 1.7450 255.7880 + 2.0 18 c=_3 f_ 1.3950 285.1320 + 2.0 18 c=_3 cl_ 1.7320 278.5132 + 2.0 18 c=_3 br_ 1.8800 253.7008 + 2.0 18 c=_3 i_ 2.0660 233.4432 + 2.0 18 c=_3 si_ 1.8350 241.0424 + 2.0 18 cr_ n=_ 1.2600 560.0000 + 2.0 18 cr_ n=_1 1.2600 560.0000 + 2.0 18 cr_ n=_2 1.2600 560.0000 + 2.0 18 cr_ n=_3 1.2600 560.0000 + 2.0 18 cr_ n_ 1.3200 388.0000 + 2.0 18 ct_ ct_ 1.2040 800.0000 + 2.0 18 ct_ nt_ 1.1580 880.0000 + 2.0 18 ct_ na_ 1.3820 286.8096 + 2.0 18 ct_ n_ 1.3550 289.4448 + 2.0 18 ct_ n=_ 1.3550 342.2448 + 2.0 18 ct_ n=_1 1.3550 342.2448 + 2.0 18 ct_ n=_2 1.3550 342.2448 + 2.0 18 ct_ n=_3 1.3550 342.2448 + 2.0 18 ct_ n+_ 1.3820 278.3768 + 2.0 18 ct_ o_ 1.3130 367.8164 + 2.0 18 ct_ s_ 1.7200 271.4328 + 2.0 18 ct_ op_ 1.3000 346.4680 + 2.0 18 ct_ o'_ 1.3000 318.8680 + 2.0 18 ct_ sp_ 1.6900 256.0344 + 2.0 18 ct_ s'_ 1.6900 270.8344 + 2.0 18 ct_ p_ 1.6700 273.4668 + 2.0 18 ct_ h_ 1.0530 316.9016 + 2.0 18 ct_ f_ 1.3400 278.3932 + 2.0 18 ct_ cl_ 1.6770 292.1952 + 2.0 18 ct_ br_ 1.8250 268.8528 + 2.0 18 ct_ i_ 2.0110 248.9268 + 2.0 18 ct_ si_ 1.7800 267.2964 + 2.0 18 na_ na_ 1.3940 220.8000 + 2.0 18 na_ n_ 1.3670 221.6968 + 2.0 18 na_ np_ 1.3670 274.4968 + 2.0 18 na_ n=_ 1.3670 274.4968 + 2.0 18 na_ n=_1 1.3670 274.4968 + 2.0 18 na_ n=_2 1.3670 274.4968 + 2.0 18 na_ n=_3 1.3670 274.4968 + 2.0 18 na_ n+_ 1.3940 211.1592 + 2.0 18 na_ o_ 1.3250 301.3500 + 2.0 18 na_ s_ 1.7320 206.9404 + 2.0 18 na_ op_ 1.3120 274.1760 + 2.0 18 na_ o'_ 1.3120 246.5760 + 2.0 18 na_ sp_ 1.7020 190.9752 + 2.0 18 na_ s'_ 1.7020 205.7752 + 2.0 18 na_ p_ 1.6820 210.5400 + 2.0 18 na_ h_ 1.0260 457.4592 + 2.0 18 na_ f_ 1.3520 200.9852 + 2.0 18 na_ cl_ 1.6890 226.4260 + 2.0 18 na_ br_ 1.8370 203.8340 + 2.0 18 na_ i_ 2.0230 184.0104 + 2.0 18 na_ si_ 1.7920 204.4236 + 2.0 18 n_ n_ 1.3400 220.0000 + 2.0 18 n_ np_ 1.3400 272.8000 + 2.0 18 n_ n=_ 1.3400 272.8000 + 2.0 18 n_ n=_1 1.3400 272.8000 + 2.0 18 n_ n=_2 1.3400 272.8000 + 2.0 18 n_ n=_3 1.3400 272.8000 + 2.0 18 n_ n+_ 1.3670 210.6360 + 2.0 18 n_ o_ 1.2980 301.2632 + 2.0 18 n_ s_ 1.7050 210.6208 + 2.0 18 n_ op_ 1.2850 267.1080 + 2.0 18 n_ o'_ 1.2850 239.5080 + 2.0 18 n_ sp_ 1.6750 193.4844 + 2.0 18 n_ s'_ 1.6750 208.2844 + 2.0 18 n_ p_ 1.6550 219.9524 + 2.0 18 n_ h_ 1.0260 483.4512 + 2.0 18 n_ f_ 1.3250 189.3856 + 2.0 18 n_ cl_ 1.6620 227.5604 + 2.0 18 n_ br_ 1.8100 206.3980 + 2.0 18 n_ i_ 1.9960 186.6972 + 2.0 18 n_ si_ 1.7650 216.8064 + 2.0 18 np_ np_ 1.3400 408.0000 + 2.0 18 np_ n=_ 1.3400 325.6000 + 2.0 18 np_ n=_1 1.3400 325.6000 + 2.0 18 np_ n=_2 1.3400 325.6000 + 2.0 18 np_ n=_3 1.3400 325.6000 + 2.0 18 np_ n+_ 1.3670 263.4360 + 2.0 18 np_ o_ 1.2980 354.0632 + 2.0 18 np_ o'_ 1.2850 292.3080 + 2.0 18 np_ op_ 1.2850 319.9080 + 2.0 18 np_ s_ 1.7050 263.4208 + 2.0 18 np_ s'_ 1.6750 261.0844 + 2.0 18 np_ sp_ 1.6750 246.2844 + 2.0 18 np_ p_ 1.6550 272.7524 + 2.0 18 np_ h_ 1.0260 483.4512 + 2.0 18 np_ f_ 1.3250 242.1856 + 2.0 18 np_ cl_ 1.6620 280.3604 + 2.0 18 np_ br_ 1.8100 259.1980 + 2.0 18 np_ i_ 1.9960 239.4972 + 2.0 18 np_ si_ 1.7650 269.6064 + 2.0 18 n=_ n=_ 1.2100 651.2000 + 2.0 18 n=_3 n=_3 1.2100 651.2000 + 2.0 18 n=_1 n=_3 1.2100 651.2000 + 2.0 18 n=_2 n=_2 1.2760 488.0000 + 2.0 18 n=_1 n=_2 1.3400 325.6000 + 2.0 18 n=_1 n=_1 1.3400 325.6000 + 2.0 18 n=_2 n=_3 1.3400 325.6000 + 2.0 18 n=_ n+_ 1.3670 263.4360 + 2.0 18 n=_ o_ 1.2980 354.0632 + 2.0 18 n=_1 n+_ 1.3670 263.4360 + 2.0 18 n=_1 o_ 1.2980 354.0632 + 2.0 18 n=_2 n+_ 1.3670 263.4360 + 2.0 18 n=_2 o_ 1.2980 354.0632 + 2.0 18 n=_3 n+_ 1.3670 263.4360 + 2.0 18 n=_3 o_ 1.2980 354.0632 + 2.0 18 n=_ o'_ 1.1600 575.8720 + 2.0 18 n=_1 o'_ 1.2850 292.3080 + 2.0 18 n=_2 o'_ 1.2225 434.0900 + 2.0 18 n=_3 o'_ 1.1600 575.8720 + 2.0 18 n=_ op_ 1.2850 319.9080 + 2.0 18 n=_1 op_ 1.2850 319.9080 + 2.0 18 n=_2 op_ 1.2850 319.9080 + 2.0 18 n=_3 op_ 1.2850 319.9080 + 2.0 18 np_ o-_ 1.2850 319.9080 + 2.0 18 n=_ o-_ 1.2850 319.9080 + 2.0 18 n=_1 o-_ 1.2850 319.9080 + 2.0 18 n=_2 o-_ 1.2850 319.9080 + 2.0 18 n=_3 o-_ 1.2850 319.9080 + 2.0 18 n=_ s_ 1.7050 263.4208 + 2.0 18 n=_1 s_ 1.7050 263.4208 + 2.0 18 n=_2 s_ 1.7050 263.4208 + 2.0 18 n=_3 s_ 1.7050 263.4208 + 2.0 18 n=_ sp_ 1.6750 246.2844 + 2.0 18 n=_1 sp_ 1.6750 246.2844 + 2.0 18 n=_2 sp_ 1.6750 246.2844 + 2.0 18 n=_3 sp_ 1.6750 246.2844 + 2.0 18 n=_ s'_ 1.5900 489.2400 + 2.0 18 n=_1 s'_ 1.6750 261.0844 + 2.0 18 n=_2 s'_ 1.6325 375.1624 + 2.0 18 n=_3 s'_ 1.5900 489.2400 + 2.0 18 n=_ p_ 1.6550 272.7524 + 2.0 18 n=_ h_ 1.0380 551.2061 + 2.0 18 n=_ f_ 1.3250 242.1856 + 2.0 18 n=_ cl_ 1.6620 280.3604 + 2.0 18 n=_ br_ 1.8100 259.1980 + 2.0 18 n=_ i_ 1.9960 239.4972 + 2.0 18 n=_ si_ 1.7650 269.6064 + 2.0 18 n=_1 p_ 1.6550 272.7524 + 2.0 18 n=_1 h_ 1.0380 551.2061 + 2.0 18 n=_1 f_ 1.3250 242.1856 + 2.0 18 n=_1 cl_ 1.6620 280.3604 + 2.0 18 n=_1 br_ 1.8100 259.1980 + 2.0 18 n=_1 i_ 1.9960 239.4972 + 2.0 18 n=_1 si_ 1.7650 269.6064 + 2.0 18 n=_2 p_ 1.6550 272.7524 + 2.0 18 n=_2 h_ 1.0380 551.2061 + 2.0 18 n=_2 f_ 1.3250 242.1856 + 2.0 18 n=_2 cl_ 1.6620 280.3604 + 2.0 18 n=_2 br_ 1.8100 259.1980 + 2.0 18 n=_2 i_ 1.9960 239.4972 + 2.0 18 n=_2 si_ 1.7650 269.6064 + 2.0 18 n=_3 p_ 1.6550 272.7524 + 2.0 18 n=_3 h_ 1.0380 551.2061 + 2.0 18 n=_3 f_ 1.3250 242.1856 + 2.0 18 n=_3 cl_ 1.6620 280.3604 + 2.0 18 n=_3 br_ 1.8100 259.1980 + 2.0 18 n=_3 i_ 1.9960 239.4972 + 2.0 18 n=_3 si_ 1.7650 269.6064 + 2.0 18 n+_ n+_ 1.3940 193.5604 + 2.0 18 n+_ o_ 1.3250 291.0020 + 2.0 18 n+_ s_ 1.7320 200.1168 + 2.0 18 n+_ op_ 1.3120 261.7060 + 2.0 18 n+_ o'_ 1.3120 234.1060 + 2.0 18 n+_ sp_ 1.7020 183.2952 + 2.0 18 n+_ s'_ 1.7020 198.0952 + 2.0 18 n+_ p_ 1.6820 209.1536 + 2.0 18 n+_ h_ 1.0650 461.1848 + 2.0 18 n+_ f_ 1.3520 178.0372 + 2.0 18 n+_ cl_ 1.6890 217.7248 + 2.0 18 n+_ br_ 1.8370 196.5940 + 2.0 18 n+_ i_ 2.0230 177.2764 + 2.0 18 n+_ si_ 1.7920 206.9412 + 2.0 18 nz_ nz_ 1.0976 1632.4955 + 2.0 18 nt_ nt_ 1.0976 1632.4955 + 2.0 18 o_ o_ 1.2080 833.6868 + 2.0 18 o_ s_ 1.6930 288.0848 + 2.0 18 o_ op_ 1.2430 350.7720 + 2.0 18 o_ o'_ 1.2430 323.1720 + 2.0 18 o_ sp_ 1.6330 271.9584 + 2.0 18 o_ s'_ 1.6330 286.7584 + 2.0 18 o_ p_ 1.6100 245.2000 + 2.0 18 o_ si_ 1.6650 392.8000 + 2.0 18 o_ h_ 0.9600 493.8480 + 2.0 18 o_ f_ 1.4180 224.0000 + 2.0 18 o_ cl_ 1.6500 307.0632 + 2.0 18 o_ br_ 1.7980 284.7988 + 2.0 18 o_ i_ 1.9840 264.9868 + 2.0 18 o'_ o'_ 1.1100 484.8000 + 2.0 18 o'_ op_ 1.2300 272.4000 + 2.0 18 o'_ s_ 1.5900 360.4188 + 2.0 18 o'_ sp_ 1.5600 341.2736 + 2.0 18 o'_ s'_ 1.5400 421.5188 + 2.0 18 o'_ p_ 1.4800 524.0000 + 2.0 18 o'_ h_ 0.9830 458.4610 + 2.0 18 o'_ f_ 1.2700 204.0505 + 2.0 18 o'_ cl_ 1.6070 251.7939 + 2.0 18 o'_ br_ 1.7550 233.2954 + 2.0 18 o'_ i_ 1.9410 213.2317 + 2.0 18 o'_ si_ 1.6500 454.7464 + 2.0 18 op_ op_ 1.2300 300.0000 + 2.0 18 op_ s_ 1.6800 266.7748 + 2.0 18 op_ sp_ 1.6500 247.8440 + 2.0 18 op_ s'_ 1.6200 262.9744 + 2.0 18 op_ p_ 1.6300 286.0904 + 2.0 18 op_ h_ 0.9830 486.0610 + 2.0 18 op_ f_ 1.2700 231.6505 + 2.0 18 op_ cl_ 1.6070 279.3939 + 2.0 18 op_ br_ 1.7550 260.8954 + 2.0 18 op_ i_ 1.9410 240.8317 + 2.0 18 op_ si 1.5870 292.2400 + 2.0 18 o-_ p_ 1.4800 428.0000 + 2.0 18 s_ s_ 2.0547 180.0000 + 2.0 18 s_ sp_ 2.0400 175.1260 + 2.0 18 s_ s'_ 2.0400 189.9260 + 2.0 18 s_ p_ 2.0200 186.8792 + 2.0 18 s_ h_ 1.3300 274.1288 + 2.0 18 s_ f_ 1.6900 204.8184 + 2.0 18 s_ cl_ 2.0270 212.0812 + 2.0 18 s_ br_ 2.1750 187.8836 + 2.0 18 s_ i_ 2.3610 167.7624 + 2.0 18 s_ si_ 2.1300 177.2928 + 2.0 18 s'_ s'_ 1.9700 320.0000 + 2.0 18 s'_ p_ 1.9700 255.2524 + 2.0 18 s'_ h_ 1.3730 316.8138 + 2.0 18 s'_ f_ 1.6600 195.3021 + 2.0 18 s'_ cl_ 1.9970 211.1368 + 2.0 18 s'_ br_ 2.1450 187.6017 + 2.0 18 s'_ i_ 2.3310 167.6272 + 2.0 18 s'_ si_ 2.0800 247.5744 + 2.0 18 s-_ p_ 1.9800 210.9800 + 2.0 18 sp_ sp_ 2.0100 160.0000 + 2.0 18 sp_ s'_ 1.9900 240.0000 + 2.0 18 sp_ p_ 1.9900 175.1796 + 2.0 18 sp_ h_ 1.3730 236.5449 + 2.0 18 sp_ f_ 1.6600 180.5021 + 2.0 18 sp_ cl_ 1.9970 196.3368 + 2.0 18 sp_ br_ 2.1450 172.8017 + 2.0 18 sp_ i_ 2.3310 152.8272 + 2.0 18 sp_ si_ 2.1000 167.4260 + 2.0 18 p_ p_ 1.9700 176.0000 + 2.0 18 p_ h_ 1.4300 224.0000 + 2.0 18 p_ f_ 1.5400 230.3664 + 2.0 18 p_ cl_ 2.0430 208.8228 + 2.0 18 p_ br_ 2.1800 183.1472 + 2.0 18 p_ i_ 2.3110 162.7080 + 2.0 18 p_ si_ 1.9170 168.2072 + 2.0 18 h_ h_ 0.7461 398.7301 + 2.0 18 h_ f_ 1.0230 520.7304 + 2.0 18 h_ cl_ 1.3600 345.9024 + 2.0 18 h_ br_ 1.5080 314.1728 + 2.0 18 h_ i_ 1.6940 292.0432 + 2.0 18 h_ si_ 1.4630 288.3168 + 2.0 18 d_ d_ 0.7416 398.2392 + 2.0 18 f_ f_ 1.4170 259.0683 + 2.0 18 f_ cl_ 1.6470 207.1180 + 2.0 18 f_ br_ 1.7950 193.5000 + 2.0 18 f_ i_ 1.9810 174.1664 + 2.0 18 f_ si_ 1.5870 297.3400 + 2.0 18 cl_ cl_ 1.9880 236.5339 + 2.0 18 cl_ br_ 2.1320 209.1876 + 2.0 18 cl_ i_ 2.3180 189.3396 + 2.0 18 cl_ si_ 2.0870 207.9748 + 2.0 18 br_ br_ 2.2900 175.6329 + 2.0 18 br_ i_ 2.4660 165.6156 + 2.0 18 br_ si_ 2.2350 180.2320 + 2.0 18 i_ i_ 2.6620 123.2110 + 2.0 18 i_ si_ 2.4210 158.9664 + 2.0 18 si_ si_ 2.4200 144.0000 + + +#quadratic_angle cvff_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 18 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c_ c3m_ *7 109.5000 46.0000 + 2.0 18 n_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 18 n_ c3m_ c_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c3m_ *5 109.5000 70.0000 + 2.0 18 o'_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 18 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 18 s_ c3m_ *4 109.5000 62.0000 + 2.0 18 s'_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 18 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 18 h_ c3m_ *2 109.5000 44.0000 + 2.0 18 f_ c3m_ *3 107.8000 95.0000 + 2.0 18 f_ c3m_ h_ 107.1000 62.0000 + 2.0 18 si_ c3m_ *1 112.3000 34.6000 + 2.0 18 * c3m_ * 109.5000 60.0000 + 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 18 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 18 c_ c4m_ *7 109.5000 46.0000 + 2.0 18 n_ c4m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 18 n_ c4m_ c_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c4m_ *5 109.5000 70.0000 + 2.0 18 o'_ c4m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 18 s_ c4m_ *4 109.5000 62.0000 + 2.0 18 s'_ c4m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 18 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 18 h_ c4m_ *2 109.5000 44.0000 + 2.0 18 f_ c4m_ *3 107.8000 95.0000 + 2.0 18 f_ c4m_ h_ 107.1000 62.0000 + 2.0 18 si_ c4m_ *1 112.3000 34.6000 + 2.0 18 * c4m_ * 109.5000 60.0000 + 2.0 18 c3m_ c_ *7 109.5000 46.0000 + 2.0 18 c4m_ c_ *7 109.5000 46.0000 + 2.0 18 n3m_ c_ *6 109.5000 50.0000 + 2.0 18 n4m_ c_ *6 109.5000 50.0000 + 2.0 18 n3m_ c_ c_ 114.0000 50.0000 + 2.0 18 n4m_ c_ c_ 114.0000 50.0000 + 2.0 18 n_ c_ c3m_ 114.0000 50.0000 + 2.0 18 n_ c_ c4m_ 114.0000 50.0000 + 2.0 18 s3m_ c_ *4 109.5000 62.0000 + 2.0 18 s4m_ c_ *4 109.5000 62.0000 + 2.0 18 c3m_ c'_ *9 120.0000 40.0000 + 2.0 18 c4m_ c'_ *9 120.0000 40.0000 + 2.0 18 n3m_ c'_ *8 120.0000 53.5000 + 2.0 18 n4m_ c'_ *8 120.0000 53.5000 + 2.0 18 s3e_ c'_ *5 120.0000 40.0000 + 2.0 18 s4e_ c'_ *5 120.0000 40.0000 + 2.0 18 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 18 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 18 c3m_ cp_ *7 120.0000 80.0000 + 2.0 18 c4m_ cp_ *7 120.0000 80.0000 + 2.0 18 n3m_ cp_ *6 120.0000 102.0000 + 2.0 18 n4m_ cp_ *6 120.0000 102.0000 + 2.0 18 s3e_ cp_ *4 120.0000 89.0000 + 2.0 18 s4e_ cp_ *4 120.0000 89.0000 + 2.0 18 c3m_ c=_ *7 120.0000 36.2000 + 2.0 18 c4m_ c=_ *7 120.0000 36.2000 + 2.0 18 n3m_ c=_ *6 120.0000 90.0000 + 2.0 18 n4m_ c=_ *6 120.0000 90.0000 + 2.0 18 s3e_ c=_ *4 120.0000 40.0000 + 2.0 18 s4e_ c=_ *4 120.0000 40.0000 + 2.0 18 c3m_ na_ *9 109.0000 80.0000 + 2.0 18 c4m_ na_ *9 109.0000 80.0000 + 2.0 18 n3m_ na_ *8 109.0000 80.0000 + 2.0 18 n4m_ na_ *8 109.0000 80.0000 + 2.0 18 s3e_ na_ *5 109.0000 80.0000 + 2.0 18 s4e_ na_ *5 109.0000 80.0000 + 2.0 18 c_ n3m_ *9 114.0000 80.0000 + 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 18 n_ n3m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 18 o_ n3m_ *7 109.0000 80.0000 + 2.0 18 o'_ n3m_ *6 114.0000 80.0000 + 2.0 18 s_ n3m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s'_ n3m_ *4 114.0000 80.0000 + 2.0 18 h_ n3m_ *3 110.0000 41.6000 + 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 18 f_ n3m_ *2 109.0000 80.0000 + 2.0 18 si_ n3m_ *1 109.0000 41.6000 + 2.0 18 * n3m_ * 109.0000 80.0000 + 2.0 18 c_ n4m_ *9 110.0000 80.0000 + 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 18 n_ n4m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 18 o_ n4m_ *7 109.0000 80.0000 + 2.0 18 o'_ n4m_ *6 114.0000 80.0000 + 2.0 18 s_ n4m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s'_ n4m_ *4 114.0000 80.0000 + 2.0 18 h_ n4m_ *3 110.0000 41.6000 + 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 18 f_ n4m_ *2 109.0000 80.0000 + 2.0 18 si_ n4m_ *1 109.0000 41.6000 + 2.0 18 * n4m_ * 109.0000 80.0000 + 2.0 18 c3m_ n_ *9 120.0000 50.0000 + 2.0 18 c4m_ n_ *9 120.0000 50.0000 + 2.0 18 s3e_ n_ *5 120.0000 50.0000 + 2.0 18 s4e_ n_ *5 120.0000 50.0000 + 2.0 18 c3m_ np_ *7 120.0000 75.0000 + 2.0 18 c4m_ np_ *7 120.0000 75.0000 + 2.0 18 s3e_ np_ *4 120.0000 75.0000 + 2.0 18 s4e_ np_ *4 120.0000 75.0000 + 2.0 18 c3m_ o_ *7 109.5000 60.0000 + 2.0 18 c4m_ o_ *7 109.5000 60.0000 + 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 18 n3m_ o_ *6 120.0000 72.0000 + 2.0 18 n4m_ o_ *6 120.0010 72.0000 + 2.0 18 s3e_ o_ *4 109.5000 60.0000 + 2.0 18 s4e_ o_ *4 109.5000 60.0000 + 2.0 18 * op_ * 108.0000 75.0000 + 2.0 18 si_ op_ *1 106.0000 27.5000 + 2.0 18 c3m_ s_ *7 99.0000 58.0000 + 2.0 18 c4m_ s_ *7 99.0000 58.0000 + 2.0 18 n3m_ s_ *6 113.1000 42.3000 + 2.0 18 n4m_ s_ *6 113.1000 42.3000 + 2.0 18 s3e_ s_ *4 103.5000 75.0000 + 2.0 18 s4e_ s_ *4 103.5000 75.0000 + 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 18 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c_ s3e_ *7 99.0000 58.0000 + 2.0 18 n_ s3e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 18 o_ s3e_ *5 113.1000 42.3000 + 2.0 18 o'_ s3e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s'_ s3e_ *4 109.5000 75.0000 + 2.0 18 s_ s3e_ *4 109.5000 75.0000 + 2.0 18 h_ s3e_ *2 112.0000 31.8000 + 2.0 18 f_ s3e_ *3 109.5000 75.0000 + 2.0 18 si_ s3e_ *1 109.5000 48.0000 + 2.0 18 * s3e_ * 109.5000 75.0000 + 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 18 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c_ s4e_ *7 99.0000 58.0000 + 2.0 18 n_ s4e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 18 o_ s4e_ *5 113.1000 42.3000 + 2.0 18 o'_ s4e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s'_ s4e_ *4 109.5000 75.0000 + 2.0 18 s_ s4e_ *4 109.5000 75.0000 + 2.0 18 h_ s4e_ *2 112.0000 31.8000 + 2.0 18 f_ s4e_ *3 109.5000 75.0000 + 2.0 18 si_ s4e_ *1 109.5000 48.0000 + 2.0 18 * s4e_ * 109.5000 75.0000 + 2.0 18 c3m_ sp_ *7 92.5670 126.5060 + 2.0 18 c4m_ sp_ *7 92.5670 126.5060 + 2.0 18 c3m_ p_ *9 109.5000 45.0000 + 2.0 18 c4m_ p_ *9 109.5000 45.0000 + 2.0 18 c3m_ si_ *7 113.5000 44.4000 + 2.0 18 c4m_ si_ *7 113.5000 44.4000 + 2.0 18 c_ c_ *7 109.5000 46.0000 + 2.0 18 n_ c_ *6 109.5000 50.0000 + 2.0 18 n_ c_ c_ 114.0000 50.0000 + 2.0 18 o_ c_ *5 109.5000 70.0000 + 2.0 18 s_ c_ *4 109.5000 62.0000 + 2.0 18 s'_ c_ *4 109.5000 62.0000 + 2.0 18 c_ c_ o_ 110.5000 46.0000 + 2.0 18 c_ c_ s_ 115.0000 46.0000 + 2.0 18 h_ c_ *2 109.5000 44.0000 + 2.0 18 f_ c_ *3 107.8000 95.0000 + 2.0 18 f_ c_ h_ 107.1000 62.0000 + 2.0 18 si_ c_ *1 112.3000 34.6000 + 2.0 18 * c_ * 109.5000 60.0000 + 2.0 18 c_ c'_ c_ 115.0000 40.0000 + 2.0 18 c_ c'_ *9 120.0000 40.0000 + 2.0 18 n_ c'_ *8 120.0000 53.5000 + 2.0 18 o_ c'_ *7 110.0000 122.0000 + 2.0 18 o'_ c'_ *6 120.0000 68.0000 + 2.0 18 s_ c'_ *5 120.0000 40.0000 + 2.0 18 s'_ c'_ *4 123.0000 80.0000 + 2.0 18 h_ c'_ *2 110.0000 55.0000 + 2.0 18 n_ c'_ n_ 120.0000 102.0000 + 2.0 18 n_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ o_ 123.0000 145.0000 + 2.0 18 o'_ c'_ h_ 120.0000 55.0000 + 2.0 18 o'_ c'_ n_ 123.0000 145.0000 + 2.0 18 h_ c'_ h_ 117.0200 26.3900 + 2.0 18 f_ c'_ *3 120.0000 99.0000 + 2.0 18 si_ c'_ *1 120.0000 34.6000 + 2.0 18 * c'_ * 120.0000 65.0000 + 2.0 18 c_ cp_ *7 120.0000 80.0000 + 2.0 18 n_ cp_ *6 120.0000 102.0000 + 2.0 18 o_ cp_ *5 120.0000 60.0000 + 2.0 18 o'_ cp_ *5 120.0000 60.0000 + 2.0 18 s_ cp_ *4 120.0000 89.0000 + 2.0 18 s_ cp_ c_ 114.0000 89.0000 + 2.0 18 s'_ cp_ *4 120.0000 60.0000 + 2.0 18 h_ cp_ *2 120.0000 37.0000 + 2.0 18 f_ cp_ *3 120.0000 99.0000 + 2.0 18 si_ cp_ *1 120.0000 34.6000 + 2.0 18 * cp_ * 120.0000 65.0000 + 2.0 18 c_ c=_ *7 120.0000 36.2000 + 2.0 18 n_ c=_ *6 120.0000 90.0000 + 2.0 18 o_ c=_ *5 120.0000 68.0000 + 2.0 18 o'_ c=_ *5 120.0000 68.0000 + 2.0 18 s'_ c=_ *4 120.0000 40.0000 + 2.0 18 s_ c=_ *4 120.0000 40.0000 + 2.0 18 h_ c=_ *2 120.0000 37.5000 + 2.0 18 f_ c=_ *3 120.0000 96.0000 + 2.0 18 si_ c=_ *1 120.0000 34.6000 + 2.0 18 * c=_ * 120.0000 60.0000 + 2.0 18 * ct_ * 180.0000 200.0000 + 2.0 18 c_ na_ *9 109.0000 80.0000 + 2.0 18 n_ na_ *8 109.0000 80.0000 + 2.0 18 o_ na_ *7 109.0000 80.0000 + 2.0 18 o'_ na_ *6 114.0000 80.0000 + 2.0 18 s_ na_ *5 109.0000 80.0000 + 2.0 18 s'_ na_ *4 114.0000 80.0000 + 2.0 18 f_ na_ *2 109.0000 80.0000 + 2.0 18 h_ na_ *3 110.0000 41.6000 + 2.0 18 si_ na_ *1 109.0000 41.6000 + 2.0 18 * na_ * 109.0000 80.0000 + 2.0 18 c_ n_ *9 120.0000 50.0000 + 2.0 18 n_ n_ *8 120.0000 50.0000 + 2.0 18 o_ n_ *7 120.0000 50.0000 + 2.0 18 o'_ n_ *6 120.0000 80.0000 + 2.0 18 s_ n_ *5 120.0000 50.0000 + 2.0 18 s'_ n_ *4 120.0000 70.0000 + 2.0 18 f_ n_ *2 120.0000 50.0000 + 2.0 18 h_ n_ *3 122.0000 35.0000 + 2.0 18 si_ n_ *1 120.0000 35.0000 + 2.0 18 * n_ * 120.0000 50.0000 + 2.0 18 c_ np_ *7 120.0000 75.0000 + 2.0 18 n_ np_ *6 120.0000 75.0000 + 2.0 18 o_ np_ *5 120.0000 75.0000 + 2.0 18 o'_ np_ *5 120.0000 75.0000 + 2.0 18 s_ np_ *4 120.0000 75.0000 + 2.0 18 s'_ np_ *4 120.0000 75.0000 + 2.0 18 f_ np_ *2 120.0000 75.0000 + 2.0 18 h_ np_ *3 120.0000 27.5000 + 2.0 18 si_ np_ *1 120.0000 27.5000 + 2.0 18 * np_ * 120.0000 75.0000 + 2.0 18 * nt_ * 180.0 50.0 + 2.0 18 c_ o_ *7 109.5000 60.0000 + 2.0 18 n_ o_ *6 120.0000 72.0000 + 2.0 18 o_ o_ *5 109.5000 60.0000 + 2.0 18 o'_ o_ *5 109.5000 60.0000 + 2.0 18 s_ o_ *4 109.5000 60.0000 + 2.0 18 s'_ o_ *4 109.5000 60.0000 + 2.0 18 h_ o_ *2 109.0000 58.5000 + 2.0 18 h_ o*_ h_ 104.5000 50.0000 + 2.0 18 f_ o_ *3 109.5000 60.0000 + 2.0 18 si_ o_ *1 124.1000 56.4000 + 2.0 18 si_ o_ si 149.8000 31.1000 + 2.0 18 * o_ * 109.5000 60.0000 + 2.0 18 c_ s_ *7 102.0000 58.0000 + 2.0 18 n_ s_ *6 113.1000 42.3000 + 2.0 18 o_ s_ *5 113.1000 42.3000 + 2.0 18 o'_ s_ *5 113.1000 42.3000 + 2.0 18 s_ s_ *4 103.5000 75.0000 + 2.0 18 s'_ s_ *4 109.5000 75.0000 + 2.0 18 h_ s_ *2 112.0000 31.8000 + 2.0 18 f_ s_ *3 109.5000 75.0000 + 2.0 18 si_ s_ *1 109.5000 48.0000 + 2.0 18 * s_ * 109.5000 50.0000 + 2.0 18 c_ sp_ *7 92.5670 126.5060 + 2.0 18 n_ sp_ *6 92.5670 126.5060 + 2.0 18 o_ sp_ *5 92.5670 126.5060 + 2.0 18 o'_ sp_ *5 92.5670 126.5060 + 2.0 18 s_ sp_ *4 92.5670 126.5060 + 2.0 18 s'_ sp_ *4 92.5670 126.5060 + 2.0 18 h_ sp_ *2 96.0000 48.0000 + 2.0 18 f_ sp_ *3 92.5670 126.5060 + 2.0 18 si_ sp_ *1 96.0000 48.0000 + 2.0 18 * sp_ * 92.5670 120.0000 + 2.0 18 c_ p_ *9 109.5000 45.0000 + 2.0 18 n_ p_ *8 109.5000 45.0000 + 2.0 18 o_ p_ *7 109.5000 45.0000 + 2.0 18 o'_ p_ *6 120.0000 110.0000 + 2.0 18 s_ p_ *5 109.5000 45.0000 + 2.0 18 s'_ p_ *4 120.0000 100.0000 + 2.0 18 h_ p_ *2 109.5000 45.0000 + 2.0 18 f_ p_ *3 109.5000 45.0000 + 2.0 18 si_ p_ *1 109.5000 30.0000 + 2.0 18 * p_ * 109.5000 45.0000 + 2.0 18 c_ si_ *7 113.5000 44.4000 + 2.0 18 n_ si_ *6 113.5000 44.4000 + 2.0 18 o_ si_ *5 113.1000 42.3000 + 2.0 18 s_ si_ *4 113.1000 42.3000 + 2.0 18 h_ si_ *2 112.0000 31.8000 + 2.0 18 f_ si_ *3 117.3000 44.1000 + 2.0 18 si_ si_ *1 113.4000 33.3000 + 2.0 18 * si_ * 113.5000 44.4000 + + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + 2.0 18 * c'_ n3n_ * 0.7000 2 180. + 2.0 18 * cp_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_1 n3n_ * 0.7000 2 180. + 2.0 18 * c=_2 n3n_ * 0.7000 2 180. + 2.0 18 * c=_3 n3n_ * 0.7000 2 180. + 2.0 18 * ct_ n3n_ * 0.0000 0 0. + 2.0 18 * na_ n3n_ * 0.0000 0 0. + 2.0 18 * n_ n3n_ * 0.0500 2 180. + 2.0 18 * n3n_ n3n_ * 0.0500 2 180. + 2.0 18 * np_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_1 n3n_ * 0.0500 2 180. + 2.0 18 * n=_2 n3n_ * 0.0500 2 180. + 2.0 18 * n=_3 n3n_ * 0.0500 2 180. + 2.0 18 * o_ n3n_ * 0.3000 3 0. + 2.0 18 * s_ n3n_ * 0.3000 2 0. + 2.0 18 * si_ n3n_ * 0.0500 3 0. + 2.0 18 * c_ c_ * 0.1580 3 0. + 2.0 18 * c_ c'_ * 0.0000 0 0. + 2.0 18 * c_ cp_ * 0.0000 0 0. + 2.0 18 * c_ c=_ * 0.2110 3 0. + 2.0 18 * c_ c=_1 * 0.2110 3 0. + 2.0 18 * c_ c=_2 * 0.2110 3 0. + 2.0 18 * c_ c=_3 * 0.2110 3 0. + 2.0 18 * c_ ct_ * 0.0000 0 0. + 2.0 18 * c_ na_ * 0.0500 3 0. + 2.0 18 * c_ n_ * 0.0000 0 0. + 2.0 18 * c_ np_ * 0.0000 0 0. + 2.0 18 * c_ n=_ * 0.0000 0 0. + 2.0 18 * c_ n=_1 * 0.0000 0 0. + 2.0 18 * c_ n=_2 * 0.0000 0 0. + 2.0 18 * c_ n=_3 * 0.0000 0 0. + 2.0 18 * c_ o_ * 0.1300 3 0. + 2.0 18 * c_ s_ * 0.1367 3 0. + 2.0 18 * c_ p_ * 0.0000 0 0. + 2.0 18 * c_ si_ * 0.1111 3 0. + 2.0 18 * c'_ c'_ * 0.4500 2 180. + 2.0 18 * c'_ cp_ * 2.5000 2 180. + 2.0 18 * c'_ c=_ * 0.4500 2 180. + 2.0 18 * c'_ c=_1 * 0.4500 2 180. + 2.0 18 * c'_ c=_2 * 0.4500 2 180. + 2.0 18 * c'_ c=_3 * 0.4500 2 180. + 2.0 18 * c'_ ct_ * 0.0000 0 0. + 2.0 18 * c'_ n_ * 3.2000 2 180. + 2.0 18 * c'_ n_ h_ 1.2000 2 180. + 2.0 18 * c'_ n=_ * 0.9000 2 180. + 2.0 18 * c'_ n=_1 * 0.9000 2 180. + 2.0 18 * c'_ n=_2 * 0.9000 2 180. + 2.0 18 * c'_ n=_3 * 0.9000 2 180. + 2.0 18 * c'_ np_ * 5.0000 2 180. + 2.0 18 * c'_ np_ h 1.0000 2 180. + 2.0 18 * c'_ o_ * 2.2500 2 180. + 2.0 18 * c'_ op_ * 2.2500 2 180. + 2.0 18 * c'_ s_ * 1.5000 2 180. + 2.0 18 * c'_ sp_ * 1.5000 2 180. + 2.0 18 * c'_ si_ * 0.0000 0 0. + 2.0 18 * cp_ cp_ * 3.0000 2 180. + 2.0 18 * cp_ c=_ * 0.5000 2 180. + 2.0 18 * cp_ c=_1 * 0.5000 2 180. + 2.0 18 * cp_ c=_2 * 0.5000 2 180. + 2.0 18 * cp_ c=_3 * 0.5000 2 180. + 2.0 18 * cp_ ct_ * 0.0000 0 0. + 2.0 18 * cp_ na_ * 2.2500 2 180. + 2.0 18 * cp_ n_ * 2.2500 2 180. + 2.0 18 * cp_ np_ * 2.0000 2 180. + 2.0 18 * cp_ np_ h_ 1.0000 2 180. + 2.0 18 * cp_ n=_ * 1.2500 2 180. + 2.0 18 * cp_ n=_1 * 1.2500 2 180. + 2.0 18 * cp_ n=_2 * 1.2500 2 180. + 2.0 18 * cp_ n=_3 * 1.2500 2 180. + 2.0 18 * cp_ o_ * 1.8000 2 180. + 2.0 18 * cp_ o_ h_ 0.7500 2 180. + 2.0 18 * cp_ op_ * 6.0000 2 180. + 2.0 18 * cp_ s_ * 1.5000 2 180. + 2.0 18 * cp_ sp_ * 6.0000 2 180. + 2.0 18 * cp_ si_ * 0.1667 3 0. + 2.0 18 * cp_ p_ * 0.2500 3 0. + 2.0 18 * c=_ c=_ * 4.0750 2 180. + 2.0 18 * c=_3 c=_3 * 4.0750 2 180. + 2.0 18 * c=_1 c=_3 * 4.0750 2 180. + 2.0 18 * c=_2 c=_2 * 3.0000 2 180. + 2.0 18 * c=_1 c=_1 * 0.6250 2 180. + 2.0 18 * c=_1 c=_2 * 0.6250 2 180. + 2.0 18 * c=_2 c=_3 * 0.6250 2 180. + 2.0 18 * c=_ ct_ * 0.0000 0 0. + 2.0 18 * c=_ na_ * 0.0000 0 0. + 2.0 18 * c=_ n_ * 1.2500 2 180. + 2.0 18 * c=_ np_ * 1.5000 2 180. + 2.0 18 * c=_ np_ h_ 0.7500 2 180. + 2.0 18 * c=_1 ct_ * 0.0000 0 0. + 2.0 18 * c=_1 na_ * 0.0000 0 0. + 2.0 18 * c=_1 n_ * 1.2500 2 180. + 2.0 18 * c=_1 np_ * 1.5000 2 180. + 2.0 18 * c=_1 np_ h_ 0.7500 2 180. + 2.0 18 * c=_2 ct_ * 0.0000 0 0. + 2.0 18 * c=_2 na_ * 0.0000 0 0. + 2.0 18 * c=_2 n_ * 1.2500 2 180. + 2.0 18 * c=_2 np_ * 1.5000 2 180. + 2.0 18 * c=_2 np_ h_ 0.7500 2 180. + 2.0 18 * c=_3 ct_ * 0.0000 0 0. + 2.0 18 * c=_3 na_ * 0.0000 0 0. + 2.0 18 * c=_3 n_ * 1.2500 2 180. + 2.0 18 * c=_3 np_ * 1.5000 2 180. + 2.0 18 * c=_3 np_ h_ 0.7500 2 180. + 2.0 18 * c=_ n=_ * 8.1500 2 180. + 2.0 18 * c=_3 n=_3 * 8.1500 2 180. + 2.0 18 * c=_1 n=_3 * 8.1500 2 180. + 2.0 18 * c=_3 n=_1 * 8.1500 2 180. + 2.0 18 * c=_2 n=_2 * 2.5000 2 180. + 2.0 18 * c=_1 n=_1 * 0.6250 2 180. + 2.0 18 * c=_1 n=_2 * 0.6250 2 180. + 2.0 18 * c=_2 n=_1 * 0.6250 2 180. + 2.0 18 * c=_2 n=_3 * 0.6250 2 180. + 2.0 18 * c=_3 n=_2 * 0.6250 2 180. + 2.0 18 * c=_ o_ * 0.9000 2 180. + 2.0 18 * c=_ op_ * 4.0000 2 180. + 2.0 18 * c=_ s_ * 1.5000 2 180. + 2.0 18 * c=_ sp_ * 6.0000 2 180. + 2.0 18 * c=_ si_ * 0.2110 3 0. + 2.0 18 * c=_ p_ * 1.2500 2 180. + 2.0 18 * c=_1 o_ * 0.9000 2 180. + 2.0 18 * c=_1 op_ * 4.0000 2 180. + 2.0 18 * c=_1 s_ * 1.5000 2 180. + 2.0 18 * c=_1 sp_ * 6.0000 2 180. + 2.0 18 * c=_1 si_ * 0.2110 3 0. + 2.0 18 * c=_1 p_ * 1.2500 2 180. + 2.0 18 * c=_2 o_ * 0.9000 2 180. + 2.0 18 * c=_2 op_ * 4.0000 2 180. + 2.0 18 * c=_2 s_ * 1.5000 2 180. + 2.0 18 * c=_2 sp_ * 6.0000 2 180. + 2.0 18 * c=_2 si_ * 0.2110 3 0. + 2.0 18 * c=_2 p_ * 1.2500 2 180. + 2.0 18 * c=_3 o_ * 0.9000 2 180. + 2.0 18 * c=_3 op_ * 4.0000 2 180. + 2.0 18 * c=_3 s_ * 1.5000 2 180. + 2.0 18 * c=_3 sp_ * 6.0000 2 180. + 2.0 18 * c=_3 si_ * 0.2110 3 0. + 2.0 18 * c=_3 p_ * 1.2500 2 180. + 2.0 18 * c+_ n_ * 3.4000 2 180. + 2.0 18 * ct_ ct_ * 0.0000 0 0. + 2.0 18 * ct_ na_ * 0.0000 0 0. + 2.0 18 * ct_ n_ * 0.0000 0 0. + 2.0 18 * ct_ np_ * 0.0000 0 0. + 2.0 18 * ct_ o_ * 0.0000 0 0. + 2.0 18 * ct_ s_ * 0.0000 0 0. + 2.0 18 * ct_ si_ * 0.0000 0 0. + 2.0 18 * na_ na_ * 0.2500 3 0. + 2.0 18 * na_ n_ * 0.0000 0 0. + 2.0 18 * na_ np_ * 0.0000 0 0. + 2.0 18 * na_ n=_ * 0.0000 0 0. + 2.0 18 * na_ n=_1 * 0.0000 0 0. + 2.0 18 * na_ n=_2 * 0.0000 0 0. + 2.0 18 * na_ n=_3 * 0.0000 0 0. + 2.0 18 * na_ o_ * 0.0975 3 0. + 2.0 18 * na_ s_ * 0.0975 3 0. + 2.0 18 * na_ si_ * 0.0667 3 0. + 2.0 18 * n_ n_ * 0.3750 2 180. + 2.0 18 * n_ np_ * 0.7500 2 180. + 2.0 18 * n_ np_ h_ 0.3750 2 180. + 2.0 18 * n_ n=_ * 0.7500 2 180. + 2.0 18 * n_ n=_1 * 0.7500 2 180. + 2.0 18 * n_ n=_2 * 0.7500 2 180. + 2.0 18 * n_ n=_3 * 0.7500 2 180. + 2.0 18 * n_ o_ * 0.5000 2 180. + 2.0 18 * n_ s_ * 0.5000 2 180. + 2.0 18 * n_ si_ * 0.0000 0 0. + 2.0 18 * np_ n=_ * 1.5000 2 180. + 2.0 18 * np_ n=_1 * 1.5000 2 180. + 2.0 18 * np_ n=_2 * 1.5000 2 180. + 2.0 18 * np_ n=_3 * 1.5000 2 180. + 2.0 18 * np_ np_ * 11.0000 2 180. + 2.0 18 * np_ o_ * 1.0000 2 180. + 2.0 18 * np_ op_ * 11.0000 2 180. + 2.0 18 * np_ s_ * 1.0000 2 180. + 2.0 18 * np_ sp_ * 10.0000 2 180. + 2.0 18 * np_ si_ * 0.2500 2 180. + 2.0 18 h_ np_ n=_ * 0.7500 2 180. + 2.0 18 h_ np_ n=_1 * 0.7500 2 180. + 2.0 18 h_ np_ n=_2 * 0.7500 2 180. + 2.0 18 h_ np_ n=_3 * 0.7500 2 180. + 2.0 18 h_ np_ np_ * 5.5000 2 180. + 2.0 18 h_ np_ o_ * 0.5000 2 180. + 2.0 18 h_ np_ op_ * 5.50000 2 180. + 2.0 18 h_ np_ s_ * 0.5000 2 180. + 2.0 18 h_ np_ sp_ * 5.5000 2 180. + 2.0 18 h_ np_ si_ * 0.1250 2 180. + 2.0 18 * n=_ n=_ * 15.0000 2 180. + 2.0 18 * n=_3 n=_3 * 15.0000 2 180. + 2.0 18 * n=_1 n=_3 * 15.0000 2 180. + 2.0 18 * n=_2 n=_2 * 7.5000 2 180. + 2.0 18 * n=_1 n=_1 * 1.5000 2 180. + 2.0 18 * n=_1 n=_2 * 1.5000 2 180. + 2.0 18 * n=_2 n=_3 * 1.5000 2 180. + 2.0 18 * n=_ o_ * 0.7000 2 180. + 2.0 18 * n=_ s_ * 0.7000 2 180. + 2.0 18 * n=_ si_ * 0.2333 2 180. + 2.0 18 * n=_1 o_ * 0.7000 2 180. + 2.0 18 * n=_1 s_ * 0.7000 2 180. + 2.0 18 * n=_1 si_ * 0.2333 2 180. + 2.0 18 * n=_2 o_ * 0.7000 2 180. + 2.0 18 * n=_2 s_ * 0.7000 2 180. + 2.0 18 * n=_2 si_ * 0.2333 2 180. + 2.0 18 * n=_3 o_ * 0.7000 2 180. + 2.0 18 * n=_3 s_ * 0.7000 2 180. + 2.0 18 * n=_3 si_ * 0.2333 2 180. + 2.0 22 * o_ o_ * 5.0000 3 0. + 2.0 22 * o_ s_ * 5.0000 3 0. + 2.0 18 * o_ si_ * 0.3333 3 0. + 2.0 18 * o_ p_ * 0.3750 3 0. + 2.0 18 * s_ s_ * 5.5000 2 0. + 2.0 18 * s_ si_ * 0.2333 3 0. + 2.0 18 * s_ p_ * 0.3750 3 0. + 2.0 18 * si_ si_ * 0.1667 3 0. + 2.0 18 * si_ p_ * 0.0000 3 0. + + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + 2.0 18 * cp_ * * 0.3700 2 180.0000 + 2.0 18 * c=_ * * 11.1000 2 180.0000 + 2.0 18 * n_ * * 0.0500 2 180.0000 + 2.0 18 * np_ * * 0.3700 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 h 7108.4660 32.87076 + 1.0 1 cg 1790340.7240 528.48190 + 1.0 1 o' 272894.7846 498.87880 + 1.8 14 oz 272894.7846 498.87880 + 1.0 1 n 2266872.4000 1230.55700 + 1.0 1 c' 2968753.3590 1325.70810 + 1.0 1 c 1981049.2250 1125.99800 + 1.0 1 hn 0.00000001 0.00000 + 1.0 1 s 365906.4000 250.80000 + 1.3 6 s' 1395550.1000 956.80800 + 1.0 1 o* 629358.0000 625.50000 + 2.3 25 ospc 629358.0000 625.50000 + 2.3 25 otip 582000.0000 595.00000 + 1.0 1 h* 0.00000001 0.00000 + 2.3 25 hspc 0.00000001 0.00000 + 2.3 25 htip 0.00000001 0.00000 + 1.0 1 p 6025894.0000 2195.60000 + 2.0 20 ca+ 119025.0000 240.25000 + 1.0 1 si 3149175.0000 710.00000 + 1.8 14 sz 3149175.0000 710.00000 + 1.0 1 f 201106.0000 235.20000 + 1.0 1 cl 1059166.0000 541.00000 + 1.0 1 br 3572030.0000 1195.00000 + 1.0 1 Na 14000.0000 300.00000 + 1.0 1 Cl 25552052.0000 3307.00450 + 1.0 1 Br 34375640.0000 3517.84460 + 1.3 9 ar 2312930.0000 1484.09200 + 2.4 30 he 6315.5582 22.64953 + 1.0 1 nu 0.00000001 0.00000 + 2.1 27 Al 3784321.4254 11699.84934 + 2.1 27 Au 4603936.5046 13692.05223 + 2.1 27 Pb 24856948.1942 23280.48320 + 2.1 27 Ni 955901.6916 6768.92014 + 2.1 27 Pd 2581174.9390 10078.92459 + 2.1 27 Pt 4576819.9618 16963.30818 + 2.1 27 Ag 3712095.6064 10865.51833 + 2.1 27 Cu 1007210.0670 6166.70278 + 2.1 27 Cr 1222517.4049 7523.46700 + 2.1 27 Fe 1186612.1982 7590.28296 + 2.1 27 Li 5192358.6600 9916.81768 + 2.1 27 Mo 5869689.0344 21298.66304 + 2.1 27 W 7876811.6340 27853.23915 + 2.2 29 al 11422865.0000 2282.96606 + 2.1 27 mg 3149175.0000 710.00000 + 2.1 27 K 24856948.1942 23280.48320 + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 + 2.3 23 no cp -0.1792 0.1792 + 2.0 18 c' cp -0.1792 0.1792 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ci 0.0000 0.0000 + 1.0 1 c n1 0.1000 -0.1000 + 1.0 1 c s1 -0.1000 0.1000 + 1.0 1 c' o- 0.0700 -0.5700 + 1.0 1 ci h -0.2300 0.2300 + 1.0 1 ci ci 0.0000 0.0000 + 1.0 1 ci ni 0.3200 -0.0700 + 1.0 1 cr n 0.3800 -0.3800 + 1.0 1 cr n1 0.5000 0.0000 + 1.0 1 cr n2 0.0000 0.0000 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 n hn -0.2800 0.2800 + 1.0 1 n lp 0.0000 0.0000 + 1.0 1 n1 hn 0.0000 0.5000 + 1.0 1 n1 lp 0.0000 0.0000 + 1.0 1 n2 hn -0.2800 0.2800 + 1.0 1 n2 lp 0.0000 0.0000 + 1.0 1 n3 hn -0.1400 0.1400 + 1.0 1 n3 lp 0.0000 0.0000 + 1.0 1 n4 hn -0.1100 0.3600 + 1.0 1 n4 lp 0.0000 0.0000 + 1.0 1 np hn -0.2800 0.2800 + 1.0 1 np lp 0.0000 0.0000 + 1.0 1 ni hn -0.3600 0.3600 + 1.0 1 ni lp 0.0000 0.0000 + 1.0 1 o ho -0.2233 0.2233 + 1.0 1 o lp 0.0000 0.0000 + 1.0 1 oh ho -0.3500 0.3500 + 1.0 1 oh lp 0.0000 0.0000 + 1.0 1 o* h* -0.4100 0.4100 + 2.3 25 ospc hspc -0.4100 0.4100 + 2.3 25 otip htip -0.4170 0.4170 + 1.0 1 o* lp 0.0000 0.0000 + 1.0 1 o- p -0.8500 0.3500 + 2.0 18 s- p -0.6824 0.1824 + 1.8 14 oz sz -0.1500 0.1500 + 1.0 1 sh hs -0.1000 0.1000 + 1.0 1 sh lp 0.0000 0.0000 + 1.0 1 s1 s1 0.0000 0.0000 + 1.0 1 h p 0.1000 -0.1000 + 1.8 14 h sz 0.0200 -0.0200 + 1.3 4 d d 0.0 0.0 + 1.0 1 p lp 0.0000 0.0000 + 1.0 1 f lp 0.0000 0.0000 + 1.0 1 cl lp 0.0000 0.0000 + 1.0 1 br lp 0.0000 0.0000 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c' 0.0000 0.0000 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c c5 0.0000 0.0000 + 1.0 1 c cs 0.0000 0.0000 + 1.0 1 c c= 0.1000 -0.1000 + 1.0 1 c c=1 0.1000 -0.1000 + 1.0 1 c c=2 0.1000 -0.1000 + 2.0 18 c c- 0.0865 -0.0865 + 1.2 3 c ct 0.0400 -0.0400 + 1.0 1 c n3 0.2200 -0.2200 + 1.0 1 c n 0.2200 -0.2200 + 1.0 1 c n2 0.0000 0.0000 + 1.0 1 c n= 0.1100 -0.1100 + 1.0 1 c n=1 0.1100 -0.1100 + 1.0 1 c n=2 0.1100 -0.1100 + 1.0 1 c np 0.1100 -0.1100 + 1.0 1 c n4 0.4200 -0.1700 + 1.3 5 c nt 0.1000 -0.1000 + 2.0 18 c nz 0.3640 -0.3640 + 1.0 1 c o 0.1500 -0.1500 + 1.0 1 c oh 0.0300 -0.0300 + 2.0 18 c oz 0.1742 -0.1742 + 2.0 18 c op 0.3957 -0.3957 + 1.0 1 c s -0.0500 0.0500 + 1.0 1 c sh -0.1000 0.1000 + 2.0 18 c sp 0.1180 -0.1180 + 2.0 18 c s' 0.1180 -0.1180 + 2.0 18 c p -0.0785 0.0785 + 1.0 1 c h -0.1000 0.1000 + 1.0 1 c f 0.2750 -0.2750 + 1.0 1 c cl 0.2260 -0.2260 + 1.0 1 c br 0.1920 -0.1920 + 2.0 18 c i 0.1120 -0.1120 + 1.0 1 c si 0.0000 0.0000 + 2.0 18 c' c' 0.0000 0.0000 + 1.5 11 c' c5 0.0 0.0 + 1.5 11 c' cs 0.0 0.0 + 1.0 1 c' c= 0.0000 0.0000 + 1.0 1 c' c=1 0.0000 0.0000 + 1.0 1 c' c=2 0.0000 0.0000 + 2.0 18 c' c- -0.1368 0.1368 + 2.0 18 c' ct -0.0927 0.0927 + 2.0 18 c' n3 -0.0442 0.0442 + 1.0 1 c' n 0.0000 0.0000 + 1.0 1 c' n2 0.0000 0.0000 + 2.0 18 c' n= 0.0362 -0.0362 + 2.0 18 c' n=1 0.0362 -0.0362 + 2.0 18 c' n=2 0.0362 -0.0362 + 2.0 18 c' np 0.0362 -0.0362 + 2.0 18 c' n4 0.1331 0.1169 + 2.0 18 c' nt 0.1641 -0.1641 + 1.0 1 c' o 0.0300 -0.0300 + 1.0 1 c' oh 0.0300 -0.0300 + 2.0 18 c' oz -0.0135 0.0135 + 1.4 10 c' op 0.0300 -0.0300 + 1.0 1 c' o' 0.3800 -0.3800 + 2.0 18 c' s -0.1528 0.1528 + 2.0 18 c' sh -0.2033 0.2033 + 2.0 18 c' sp -0.1079 0.1079 + 1.3 7 c' s' 0.0 0.0 + 2.0 18 c' p -0.3283 0.3283 + 1.0 1 c' h -0.2132 0.2132 + 2.0 18 c' f 0.1116 -0.1116 + 2.0 18 c' cl -0.0594 0.0594 + 2.0 18 c' br -0.1152 0.1152 + 2.0 18 c' i -0.1291 0.1291 + 2.0 18 c' si -0.4405 0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 1.0 1 cp c5 0.0000 0.0000 + 2.0 18 cp cs 0.0000 0.0000 + 2.0 18 cp c= 0.0000 0.0000 + 2.0 18 cp c=1 0.0000 0.0000 + 2.0 18 cp c=2 0.0000 0.0000 + 2.0 18 cp c- 0.0424 -0.0424 + 2.0 18 cp ct 0.0852 -0.0852 + 2.0 18 cp n3 0.1216 -0.1216 + 1.0 1 cp n 0.1100 -0.1100 + 1.1 2 cp n2 0.1050 -0.1050 + 2.0 18 cp n= 0.1993 -0.1993 + 2.0 18 cp n=1 0.1993 -0.1993 + 2.0 18 cp n=2 0.1993 -0.1993 + 1.0 1 cp np 0.1100 -0.1100 + 2.0 18 cp n4 0.2989 -0.0489 + 2.0 18 cp nt 0.3230 -0.3230 + 1.9 16 cp o 0.0282 -0.0282 + 1.0 1 cp oh 0.0300 -0.0300 + 2.0 18 cp oz 0.1367 -0.1367 + 2.0 18 cp op 0.3583 -0.3583 + 2.0 18 cp o' 0.3583 -0.3583 + 2.0 18 cp s 0.0282 -0.0282 + 2.0 18 cp sh -0.0222 0.0222 + 2.0 18 cp sp 0.0732 -0.0732 + 2.0 18 cp s' 0.0732 -0.0732 + 2.0 18 cp p -0.1267 0.1267 + 1.0 1 cp h -0.1000 0.1000 + 1.0 1 cp f 0.1300 -0.1300 + 1.0 1 cp cl 0.1020 -0.1020 + 1.0 1 cp br 0.0800 -0.0800 + 2.0 18 cp i 0.0642 -0.0642 + 2.0 18 cp si -0.2270 0.2270 + 1.0 1 c5 c5 0.0000 0.0000 + 1.3 6 c5 cs 0.0000 0.0000 + 2.0 18 c5 c= 0.0000 0.0000 + 2.0 18 c5 c=1 0.0000 0.0000 + 2.0 18 c5 c=2 0.0000 0.0000 + 2.0 18 c5 c- 0.0424 -0.0424 + 2.0 18 c5 ct 0.0852 -0.0852 + 2.0 18 c5 n3 0.1216 -0.1216 + 1.4 10 c5 n 0.1100 -0.1100 + 2.0 18 c5 n2 0.1993 -0.1993 + 2.0 18 c5 n= 0.1993 -0.1993 + 2.0 18 c5 n=1 0.1993 -0.1993 + 2.0 18 c5 n=2 0.1993 -0.1993 + 1.0 1 c5 np 0.1400 -0.1400 + 2.0 18 c5 n4 0.2989 -0.0489 + 2.0 18 c5 nt 0.3230 -0.3230 + 1.2 3 c5 o 0.1100 -0.1100 + 2.0 18 c5 oh 0.0297 -0.0297 + 2.0 18 c5 oz 0.1367 -0.1367 + 1.3 8 c5 op 0.1100 -0.1100 + 2.0 18 c5 o' 0.3583 -0.3583 + 1.2 3 c5 s -0.1500 0.1500 + 2.0 18 c5 sh -0.0222 0.0222 + 2.0 18 c5 sp 0.0732 -0.0732 + 2.0 18 c5 s' 0.0732 -0.0732 + 2.0 18 c5 p -0.1267 0.1267 + 1.0 1 c5 h -0.1300 0.1300 + 2.0 18 c5 f 0.2589 -0.2589 + 2.0 18 c5 cl 0.1163 -0.1163 + 2.0 18 c5 br 0.0725 -0.0725 + 2.0 18 c5 i 0.0642 -0.0642 + 2.0 18 c5 si -0.2270 0.2270 + 2.0 18 cs cs 0.0000 0.0000 + 2.0 18 cs c= 0.0000 0.0000 + 2.0 18 cs c=1 0.0000 0.0000 + 2.0 18 cs c=2 0.0000 0.0000 + 2.0 18 cs c- 0.0424 -0.0424 + 2.0 18 cs ct 0.0852 -0.0852 + 2.0 18 cs n3 0.1216 -0.1216 + 2.0 18 cs n 0.1993 -0.1993 + 2.0 18 cs n2 0.1993 -0.1993 + 2.0 18 cs n= 0.1993 -0.1993 + 2.0 18 cs n=1 0.1993 -0.1993 + 2.0 18 cs n=2 0.1993 -0.1993 + 2.0 18 cs np 0.1993 -0.1993 + 2.0 18 cs n4 0.2989 -0.0489 + 2.0 18 cs nt 0.3230 -0.3230 + 2.0 18 cs o 0.1367 -0.1367 + 2.0 18 cs oh 0.0297 -0.0297 + 2.0 18 cs oz 0.1367 -0.1367 + 2.0 18 cs op 0.3583 -0.3583 + 2.0 18 cs o' 0.3583 -0.3583 + 2.0 18 cs s 0.0282 -0.0282 + 2.0 18 cs sh -0.0222 0.0222 + 1.3 6 cs sp -0.1500 0.1500 + 2.0 18 cs s' 0.0732 -0.0732 + 2.0 18 cs p -0.1267 0.1267 + 1.3 6 cs h -0.1300 0.1300 + 2.0 18 cs f 0.2589 -0.2589 + 2.0 18 cs cl 0.1163 -0.1163 + 2.0 18 cs br 0.0725 -0.0725 + 2.0 18 cs i 0.0642 -0.0642 + 2.0 18 cs si -0.2270 0.2270 + 1.0 1 c= c= 0.0000 0.0000 + 2.0 18 c= c=1 0.0000 0.0000 + 2.0 18 c= c=2 0.0000 0.0000 + 2.0 18 c= c- 0.0424 -0.0424 + 2.0 18 c= ct 0.0852 -0.0852 + 2.0 18 c= n3 0.1216 -0.1216 + 2.0 18 c= n 0.1993 -0.1993 + 2.0 18 c= n2 0.1993 -0.1993 + 1.0 1 c= n= 0.3000 -0.3000 + 1.0 1 c= n=1 0.3000 -0.3000 + 1.0 1 c= n=2 0.3000 -0.3000 + 2.0 18 c= np 0.1993 -0.1993 + 2.0 18 c= n4 0.2989 -0.0489 + 2.0 18 c= nt 0.3230 -0.3230 + 2.0 18 c= o 0.1367 -0.1367 + 2.0 18 c= oh 0.0297 -0.0297 + 2.0 18 c= oz 0.1367 -0.1367 + 2.0 18 c= op 0.3583 -0.3583 + 2.0 18 c= o' 0.3583 -0.3583 + 2.0 18 c= s 0.0282 -0.0282 + 2.0 18 c= sh -0.0222 0.0222 + 2.0 18 c= sp 0.0732 -0.0732 + 2.0 18 c= s' 0.0732 -0.0732 + 2.0 18 c= p -0.1267 0.1267 + 1.0 1 c= h -0.1000 0.1000 + 2.0 18 c= f 0.2589 -0.2589 + 2.0 18 c= cl 0.1163 -0.1163 + 2.0 18 c= br 0.0725 -0.0725 + 2.0 18 c= i 0.0642 -0.0642 + 2.0 18 c= si -0.2270 0.2270 + 2.0 18 c=1 c=1 0.0000 0.0000 + 2.0 18 c=1 c=2 0.0000 0.0000 + 2.0 18 c=1 c- 0.0424 -0.0424 + 2.0 18 c=1 ct 0.0852 -0.0852 + 2.0 18 c=1 n3 0.1216 -0.1216 + 2.0 18 c=1 n 0.1993 -0.1993 + 2.0 18 c=1 n2 0.1993 -0.1993 + 1.0 1 c=1 n= 0.3000 -0.3000 + 1.0 1 c=1 n=1 0.3000 -0.3000 + 1.0 1 c=1 n=2 0.3000 -0.3000 + 2.0 18 c=1 np 0.1993 -0.1993 + 2.0 18 c=1 n4 0.2989 -0.0489 + 2.0 18 c=1 nt 0.3230 -0.3230 + 2.0 18 c=1 o 0.1367 -0.1367 + 2.0 18 c=1 oh 0.0297 -0.0297 + 2.0 18 c=1 oz 0.1367 -0.1367 + 2.0 18 c=1 op 0.3583 -0.3583 + 2.0 18 c=1 o' 0.3583 -0.3583 + 2.0 18 c=1 s 0.0282 -0.0282 + 2.0 18 c=1 sh -0.0222 0.0222 + 2.0 18 c=1 sp 0.0732 -0.0732 + 2.0 18 c=1 s' 0.0732 -0.0732 + 2.0 18 c=1 p -0.1267 0.1267 + 1.0 1 c=1 h -0.1000 0.1000 + 2.0 18 c=1 f 0.2589 -0.2589 + 2.0 18 c=1 cl 0.1163 -0.1163 + 2.0 18 c=1 br 0.0725 -0.0725 + 2.0 18 c=1 i 0.0642 -0.0642 + 2.0 18 c=1 si -0.2270 0.2270 + 2.0 18 c=2 c=2 0.0000 0.0000 + 2.0 18 c=2 c- 0.0424 -0.0424 + 2.0 18 c=2 ct 0.0852 -0.0852 + 2.0 18 c=2 n3 0.1216 -0.1216 + 2.0 18 c=2 n 0.1993 -0.1993 + 2.0 18 c=2 n2 0.1993 -0.1993 + 1.0 1 c=2 n= 0.3000 -0.3000 + 1.0 1 c=2 n=1 0.3000 -0.3000 + 1.0 1 c=2 n=2 0.3000 -0.3000 + 2.0 18 c=2 np 0.1993 -0.1993 + 2.0 18 c=2 n4 0.2989 -0.0489 + 2.0 18 c=2 nt 0.3230 -0.3230 + 2.0 18 c=2 o 0.1367 -0.1367 + 2.0 18 c=2 oh 0.0297 -0.0297 + 2.0 18 c=2 oz 0.1367 -0.1367 + 2.0 18 c=2 op 0.3583 -0.3583 + 2.0 18 c=2 o' 0.3583 -0.3583 + 2.0 18 c=2 s 0.0282 -0.0282 + 2.0 18 c=2 sh -0.0222 0.0222 + 2.0 18 c=2 sp 0.0732 -0.0732 + 2.0 18 c=2 s' 0.0732 -0.0732 + 2.0 18 c=2 p -0.1267 0.1267 + 1.0 1 c=2 h -0.1000 0.1000 + 2.0 18 c=2 f 0.2589 -0.2589 + 2.0 18 c=2 cl 0.1163 -0.1163 + 2.0 18 c=2 br 0.0725 -0.0725 + 2.0 18 c=2 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2.0 18 oh f 0.1983 -0.1983 + 2.0 18 oh cl 0.0686 -0.0686 + 2.0 18 oh br 0.0295 -0.0295 + 2.0 18 oh i 0.0216 -0.0216 + 2.0 18 oh si -0.2188 0.2188 + 2.0 18 oh sz -0.2188 0.2188 + 2.0 18 oh az -0.2188 0.2188 + 2.0 18 oz oz 0.0000 0.0000 + 2.0 18 oz op 0.1962 -0.1962 + 2.0 18 oz s -0.1143 0.1143 + 2.0 18 oz sh -0.1565 0.1565 + 2.0 18 oz sp -0.0766 0.0766 + 2.0 18 oz s' -0.0766 0.0766 + 2.0 18 oz p -0.2548 0.2548 + 2.0 18 oz h -0.2432 0.2432 + 2.0 18 oz ho -0.1 0.1 + 2.0 18 oz f 0.1077 -0.1077 + 2.0 18 oz cl -0.0367 0.0367 + 2.0 18 oz br -0.0818 0.0818 + 2.0 18 oz i -0.0924 0.0924 + 2.0 18 oz si -0.1500 0.1500 + 2.0 18 oz sz -0.1500 0.1500 + 2.0 18 oz az -0.0 0.0 + 2.0 18 op op 0.0000 0.0000 + 2.0 18 op s -0.3386 0.3386 + 2.0 18 op sh -0.3791 0.3791 + 2.0 18 op sp -0.3024 0.3024 + 2.0 18 op s' -0.3024 0.3024 + 2.0 18 op p -0.4933 0.4933 + 2.0 18 op h -0.4943 0.4943 + 2.0 18 op f -0.0888 0.0888 + 2.0 18 op cl -0.2585 0.2585 + 2.0 18 op br -0.3140 0.3140 + 2.0 18 op i -0.3297 0.3297 + 2.0 18 op si -0.5883 0.5883 + 2.0 18 o' o' 0.0000 0.0000 + 2.0 18 o' s -0.3386 0.3386 + 2.0 18 o' sh -0.3791 0.3791 + 2.0 18 o' sp -0.3024 0.3024 + 2.0 18 o' s' -0.3024 0.3024 + 1.0 1 o' p -0.8500 0.3500 + 2.0 18 o' h -0.4943 0.4943 + 2.0 18 o' f -0.0888 0.0888 + 2.0 18 o' cl -0.2585 0.2585 + 2.0 18 o' br -0.3140 0.3140 + 2.0 18 o' i -0.3297 0.3297 + 2.0 18 o' si -0.5883 0.5883 + 1.0 1 s s 0.0000 0.0000 + 2.0 18 s sh -0.0509 0.0509 + 2.0 18 s sp 0.0455 -0.0455 + 2.0 18 s s' 0.0455 -0.0455 + 2.0 18 s p -0.1600 0.1600 + 2.0 18 s h -0.1392 0.1392 + 2.0 18 s f 0.2380 -0.2380 + 2.0 18 s cl 0.0898 -0.0898 + 2.0 18 s br 0.0437 -0.0437 + 2.0 18 s i 0.0345 -0.0345 + 2.0 18 s si -0.2634 0.2634 + 2.0 18 sh sh 0.0000 0.0000 + 2.0 18 sh sp 0.0964 -0.0964 + 2.0 18 sh s' 0.0964 -0.0964 + 2.0 18 sh p -0.1032 0.1032 + 2.0 18 sh h -0.0787 0.0787 + 2.0 18 sh f 0.2794 -0.2794 + 2.0 18 sh cl 0.1392 -0.1392 + 2.0 18 sh br 0.0966 -0.0966 + 2.0 18 sh i 0.0889 -0.0889 + 2.0 18 sh si -0.2032 0.2032 + 2.0 18 sp sp 0.0000 0.0000 + 2.0 18 sp s' 0.0000 0.0000 + 2.0 18 sp p -0.2106 0.2106 + 2.0 18 sp h -0.1932 0.1932 + 2.0 18 sp f 0.2011 -0.2011 + 2.0 18 sp cl 0.0457 -0.0457 + 2.0 18 sp br -0.0034 0.0034 + 2.0 18 sp i -0.0140 0.0140 + 2.0 18 sp si -0.3172 0.3172 + 2.0 18 s' s' 0.0000 0.0000 + 2.0 18 s' p -0.2106 0.2106 + 2.0 18 s' h -0.1932 0.1932 + 2.0 18 s' f 0.2011 -0.2011 + 2.0 18 s' cl 0.0457 -0.0457 + 2.0 18 s' br -0.0034 0.0034 + 2.0 18 s' i -0.0140 0.0140 + 2.0 18 s' si -0.3172 0.3172 + 2.0 18 p p 0.0000 0.0000 + 2.0 18 p h 0.0356 -0.0356 + 2.0 18 p f 0.3869 -0.3869 + 2.0 18 p cl 0.2544 -0.2544 + 2.0 18 p br 0.2156 -0.2156 + 2.0 18 p i 0.2110 -0.2110 + 2.0 18 p si -0.1069 0.1069 + 1.3 4 h h 0.0 0.0 + 2.0 18 h f 0.3823 -0.3823 + 2.0 18 h cl 0.2404 -0.2404 + 2.0 18 h br 0.1978 -0.1978 + 2.0 18 h i 0.1923 -0.1923 + 1.0 1 h si 0.0200 -0.0200 + 1.3 4 f f 0.0 0.0 + 2.0 18 f cl -0.1589 0.1589 + 2.0 18 f br -0.2099 0.2099 + 2.0 18 f i -0.2234 0.2234 + 2.0 18 f si -0.4789 0.4789 + 1.3 4 cl cl 0.0 0.0 + 2.0 18 cl br -0.0507 0.0507 + 2.0 18 cl i -0.0623 0.0623 + 2.0 18 cl si -0.3598 0.3598 + 1.3 4 br br 0.0 0.0 + 2.0 18 br i -0.0110 0.0110 + 2.0 18 br si -0.3272 0.3272 + 1.3 4 i i 0.0 0.0 + 2.0 18 i si -0.3263 0.3263 + 2.0 18 si si 0.0000 0.0000 + +#reference 1 +CVFF forcefield file in new format, converted from original format +file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6 +September 1990 +@Author Biosym Technologies, Inc. +@Date 13-December-90 + +#reference 2 +Lone pair lp had incorrect mass of 0.001097. +Bond increment for n2 cp had the wrong sign. +@Author Jon Hurley +@Date 13-December-90 + +#reference 3 +Adding bond increments for ct, nt bonded to reasonable atoms. +Adding bond increments for c5-o in furan +Adding bond increments for c5-s in thiofuran +In all cases using MOPAC charges as a guide, coupled with preexisting +bond increments in CVFF which leave little flexibility. +@Author Paul Saxe +@Date 13-December-90 + +#reference 4 +Parameters derived from diatomic bond length and stretching data from +Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van +Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and +Physics, 54th Edition, 1973-1974. +@Author Paul Saxe +@Date 28-February-91 + +#reference 5 +Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym. +The angle parameter force constants are only approximate. Note that +CVFF has zero torsion parameters defined for these interactions, since +they are linear. The zero forces the torsion to be skipped, which is +needed since linear torsions are not well defined. +@Author Paul Saxe +@Date 28-February-91 + +#reference 6 +Parameters for thiophene type sulfur derived by Kit Lau, Biosym. +These parameters replace those in reference 3, which used c5 and s as +the atoms types. +@Author Kit Lau +@Date 28-February-91 + +#reference 7 +Parameters for thioketone type sulfur derived by Kit Lau, Biosym, +partly derived from parameters given in S. Dasgupta and W. A. Goddard +III, J. Chem. Phys. 90, 7207 (1989). +@Author Kit Lau +@Date 28-February-91 + +#reference 8 +Changing parameters so that O in aromatic rings, e.g. furan, is "op" +rather than "o". The parameters are not yet complete in this version +and must be worked on in the future. +@Author Paul Saxe +@Date 28-February-91 + +#reference 9 +Argon nonbond parameters from +D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant +temperature and constant pressure ensembles in molecular dynamics +simulations of atomic liquids", Molecular Physics, 51, 1243 (1984). +@Author Paul Saxe +@Date 28-February-91 + +#reference 10 +Adding two bond increments: c5-n in analogy to cp-n, and c'-op the +same as c'-o so that the charges can be assigned as the were in the +past before some "o"'s became "op"'s. These increments are approximate. +@Author Paul Saxe +@Date 12-March-91 + +#reference 11 +Adding zero increments for c' - c5 or cs bonds. +@Author Paul Saxe +@Date 19-March-91 + +#reference 12 +Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to +zero because it is linear. +@Author Paul Saxe +@Date 17-July-91 + +#reference 13 +Changing the form of the out-of-plane automatic parameters to reflect +the documentation. +@Author Jon Hurley +@Date 15-Oct-91 + +#reference 14 +Adding in three new atom types: pz, oz and sz for catalysis to server +as stubs for user modification. Currently there are simply parameters +for silicate, copied directly from previous si and o parameters. +@Author Paul Saxe +@Date 07-Nov-91 + +#reference 15 +Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier +around bond cp-o in anisole matches the experimental value ~3.0kcal/mole +and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0 +@Author Shenghua Shi +@Date 28-Feb-92 + +#reference 16 +Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91) +@Author Shenghua Shi +@Date 3-March-92 + +#reference 17 +Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, +to fit the ab initio results (from polymer). +@Author Shenghua Shi +@Date 16-March-92 + +#reference 18 +Automatic parameter assignment included +@Author Shenghua Shi +@Date 18-August-92 + +#reference 19 +For conjugated systems +@Author Shenghua Shi +@Date 18-August-92 + +#reference 20 +Atom type for Calcium ion - Ca++ has been changed to ca+ +@Author Shenghua Shi +@Date 31-August-92 + +#reference 21 +Atom type c" has been changed to c* +@Author Shenghua Shi +@Date 19-October-92 + +#reference 22 +the auto torsion parameters for (* o_ o_ *) and (* o_ s_ *) changed +from (1.00 3 ) to (5.00 2) +@Author Shenghua Shi +@Date 12-July-93 + +#reference 23 +Atom type no for nitros has been added +@Author Tom Thacher +@Date 19-October-93 + +#reference 24 +the atom types (c,co,c3m and c4m) equivalenced to cg +@Author Shenghua Shi +@Date 29-October-93 + +#reference 25 +Atom type ospc and otip added. +@Author Tom Thacher +@Date 10-November-94 + +#reference 26 +Changes for Catalysis2.0 +@Author Clive Freeman +@Date 02-September-92 + +#reference 27 +Changes for Catalysis2.0 +Metal parameters from T. Halicioglu and M. Pound, phys. stat. sol. (a) 30, 619, 1975 +@Author Clive Freeman +@Date 02-September-92 + +#reference 28 +Changes for Catalysis3.0 +Parameters for Potatssium, Magnesium and Fluorine and Equivalences +For 1st Approximation Simulations +@Author Consortium Development Effort +@Date 07-June-93 +#end + +#reference 29 +@Author sml +@Date 11-September-94 +Added Non-Bonded parameters for type (al) +#end + +#reference 30 +@Author Shyamal Nath +@Date 01-March-2002 +Added parameters for helium (he) +#end + + diff --git a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc new file mode 100644 index 0000000000..9fcdd30068 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc @@ -0,0 +1,5180 @@ +!BIOSYM forcefield 1 +!ionic_elements +! Ver Ref Element Type Charge Coordination Comment +! --- --- ------- ---- ------ ------------ ---------------------------------------------- +! 1.0 1 Si sz 2.4 0 Tetrahedral Silicon in a Zeolite or Silicate +! 1.0 1 O oz -1.2 0 Oxygen in a Zeolite or Silicate +! 1.0 1 Al az 1.4 0 Tetrahedral Aluminum atom in zeolites +! 1.0 1 P pz 3.4 0 Phosphorous atom in zeolites +! 1.0 1 Ga ga 1.4 0 Gallium atom in zeolites +! 1.0 1 Ge ge 2.4 0 Germanium atom in zeolites +! 1.0 1 Ti tioc 1.6 6 Titanium (Octahedral) in zeolites +! 1.0 1 Ti titd 2.4 0 Titanium (Tetrahedral) in zeolites +! 1.0 1 Li li+ 1.0 0 Lithium ion in zeolites +! 1.0 1 Na na+ 1.0 0 Sodium ion in zeolites +! 1.0 1 K k+ 1.0 0 Potassium ion in zeolites +! 1.0 1 Rb rb+ 1.0 0 Rubidium ion in zeolites +! 1.0 1 Cs cs+ 1.0 0 Cesium ion in zeolites +! 1.0 1 Mg mg2+ 2.0 0 Magnesium ion in zeolites +! 1.0 1 Ca ca2+ 2.0 0 Calcium ion in zeolites +! 1.0 1 Ba ba2+ 2.0 0 Barium ion in zeolites +! 1.0 1 Cu cu2+ 2.0 0 Copper(II) ion in zeolites +! 1.0 1 F f- -1.0 0 Fluoride ion in zeolites +! 1.0 1 Cl cl- -1.0 0 Chloride ion in zeolites +! 1.0 1 Br br- -1.0 0 Bromide ion in zeolites +! 1.0 1 I i- -1.0 0 Iodide ion in zeolites +! 1.0 1 S so4 2.8 0 Sulfur in sulphate ion to be used with oz +! +! 1.0 2 Si sy 4.0 0 Tetrahedral Silicon atom in Clays +! 1.0 2 O oy -2.0 0 Oxygen atom in Clays +! 1.0 2 Al ay 3.0 6 Octahedral Aluminum atom in Clays +! 1.0 2 Al ayt 3.0 0 Tetrahedral Aluminum atom to be used with oy +! 1.0 2 Na nac+ 1.0 0 Sodium ion in Clays +! 1.0 2 Mg mg2c 2.0 0 Octahedral Magnesium ion in Clays +! 1.0 2 Fe fe2c 2.0 0 Octahedral Fe(II) ion in clays +! 1.0 2 Mn mn4c 4.0 0 Manganese (IV) ion to be used with oy +! 1.0 2 Mn mn3c 3.0 0 Manganese (III) ion to be used with oy +! 1.0 2 Co co2c 2.0 0 Cobalt (II) ion to be used with oy +! 1.0 2 Ni ni2c 2.0 0 Nickel (II) ion to be used with oy +! 1.0 2 Li lic+ 1.0 0 Lithium ion to be used with oy +! 1.0 2 Pd pd2+ 2.0 0 Palladium(II) +! 1.0 2 Ti ti4c 4.0 0 Titanium (Octahedral) to be used with oy +! 1.0 2 Sr sr2c 2.0 0 Strontium ion to be used with oy +! 1.0 2 Ca ca2c 2.0 0 Calcium ion to be used with oy +! 1.0 2 Cl cly- -1.0 0 Chloride ion to be used with oy +! 1.0 2 H hocl 1.0 0 Hydrogen in hydroxyl group in Clays +! 1.0 2 P py 5.0 0 Phosphorous atom to be used with oy +! 1.0 2 V vy 4.0 0 Tetrahedral Vanadium to be used with oy +! 1.0 2 N nh4+ 1.0 0 United atom type for ammonium ion to be used with oy +! 1.0 2 S so4y 6.0 0 Sulfur in sulphate ion to be used with oy +! +! 1.0 3 Li lioh 1.0 0 Lithium ion in water to be used with o* +! 1.0 3 Na naoh 1.0 0 Sodium ion in water to be used with o* +! 1.0 3 K koh -1.0 0 Potassium ion in water to be used with o* +! 1.0 3 F foh -1.0 0 Fluoride ion in water to be used with o* +! 1.0 3 Cl cloh -1.0 0 Chloride ion in water to be used with o* +! 1.0 3 Be beoh 0.0 0 Beryllium (II) in water to be used with o* +! +! 1.0 4 Al al 0.0 0 Aluminium metal +! 1.0 4 Na Na 0.0 0 Sodium metal +! 1.0 4 Pt Pt 0.0 0 Platinum metal +! 1.0 4 Pd Pd 0.0 0 Palladium metal +! 1.0 4 Au Au 0.0 0 Gold metal +! 1.0 4 Ag Ag 0.0 0 Silver metal +! 1.0 4 Sn Sn 0.0 0 Tin metal +! 1.0 4 K K 0.0 0 Potassium metal +! 1.0 4 Li Li 0.0 0 Lithium metal +! 1.0 4 Mo Mn 0.0 0 Molybdenum metal +! 1.0 4 Fe Fe 0.0 0 Iron metal +! 1.0 4 W W 0.0 0 Tungsten metal +! 1.0 4 Ni Ni 0.0 0 Nickel metal +! 1.0 4 Cr Cr 0.0 0 Chromium metal +! 1.0 4 Cu Cu 0.0 0 Copper metal +! 1.0 4 Pb Pb 0.0 0 Lead metal +! +!end_ionic_elements +! +!*******************************************************************! +! ! +! This is a modified version of cvff forcefield which includes ! +! Many new atom types for simulations of zeolites and ! +! related compounds. While every effort has been made to insure ! +! reliability of this forcefield, many of the parameters for this ! +! forcefield are still going under extensive testing. Please ! +! report both successful applications and problems with this ! +! forcefield to: ! +! ! +! ! +! Biosym Technologies ! +! 9685 Scranton Road ! +! San Diego, CA 92121, USA ! +! ! +! or through e-mail to: ! +! ! +! mssup@biosym.com ! +! ! +! ! +! Also please note that the parameters for the above potential ! +! types were derived using Ewald summation and with no bonding ! +! between the above atom types. If manual assignment of atom ! +! typing is required, you must additionally remove the covalent ! +! bonds between atoms of the above types and always use Ewald ! +! summation method for summing the Coulombic terms. ! +! ! +! Thank you very much indeed ! +! ! +!*******************************************************************! +! +! +#version cvff.frc 1.2 13-Dec-90 +#version cvff.frc 1.3 28-Feb-91 +#version cvff.frc 1.4 12-Mar-91 +#version cvff.frc 1.5 19-Mar-91 +#version cvff.frc 1.6 17-Jul-91 +#version cvff.frc 1.7 15-Oct-91 +#version cvff.frc 1.8 07-Nov-91 +#version cvff.frc 1.9 09-Mar-92 +#version cvff.frc 2.0 22-Jul-92 +#version cvff.frc 3.0 29-Jul-93 +#version cvff.frc 3.1 26-Aug-94 +#version cvff.frc 3.2 14-Nov-94 +#version cvff.frc 3.3 07-Dec-94 +#version cvff.frc 3.4 15-Dec-94 + + +! Currently Insight does not handle version numbers on lines correctly. +! It uses the first occurence of a line, so when making changes you +! can either comment the original out temporarily or put the correct +! line first. + + + +#define cvff_nocross + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff_nocross_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 nonbond(12-6) cvff + + +#define cvff + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 morse_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + + + +#define cvff_nomorse + +> This is the new format version of the cvff forcefield + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 equivalence cvff + 2.0 18 auto_equivalence cvff_auto + 1.0 1 hbond_definition cvff + 2.0 18 quadratic_bond cvff cvff_auto + 2.0 18 quadratic_angle cvff cvff_auto + 2.0 18 torsion_1 cvff cvff_auto + 2.0 18 out_of_plane cvff cvff_auto + 1.0 1 bond-bond cvff + 1.0 1 bond-angle cvff + 1.0 1 angle-angle-torsion_1 cvff + 1.0 1 out_of_plane-out_of_plane cvff + 1.0 1 angle-angle cvff + 1.0 1 nonbond(12-6) cvff + +#define cvff_aug + +> This specifes the use of the ionic parameter types + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 2.0 18 atom_types cvff + 1.0 1 nonbond(12-6) cvff + + +#atom_types cvff + +> Atom type definitions for any variant of cvff +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. + 1.0 1 d 2.014000 H 1 General Deuterium + 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N + 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O + 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P + 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S + 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule + 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment + 1.0 1 lp 0.001097 L 1 Lone Pair + 1.1 2 lp 1.000000 L 1 Lone Pair + 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations + 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon + 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring + 2.0 18 hw 1.007970 H 1 Hydrogen in water + 2.0 18 dw 2.014000 D 1 Deuterium in heivy water + 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon + 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine + 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group + 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides + 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides + 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) + 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2) + 2.0 18 c+ 12.011150 C 3 C in guanidinium group + 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group + 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3) + 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group + 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N + 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms + 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms + 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring + 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene + 1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon + 2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon + 2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon + 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond + 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+) + 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment + 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals + 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring + 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring + 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen + 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens + 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens + 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group) + 3.0 22 no 14.006700 N 3 Sp2 nitrogen in nitro group + 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2)) + 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds) + 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents + 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents + 1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen + 2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon + 2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen + 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond + 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2 + 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine + 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+) + 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment + 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines + 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring + 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring + 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring + 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring + 2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines + 2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines + 2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom + 2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached + 2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen + 2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached + 2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines + 2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group + 1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups + 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group + 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group + 1.0 1 o* 15.999400 O 2 Oxygen in water molecule + 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan + 1.0 1 of 15.999400 O 2 Oxygen in + 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment + 2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals + 2.0 18 oe 15.999400 O 2 sp3 oxygen in ester + 2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring + 2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring + 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group + 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond + 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group + 1.3 6 sp 32.064000 S 2 Sulfur in thiophene + 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group + 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment + 2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group + 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring + 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring + 2.0 18 s- 32.064000 S 1 Sulfur bonded to something then bonded to another partial double O or S + 1.0 1 p 30.973800 P 4 General phosphorous atom + 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment + 2.0 18 ca+ 40.079800 Ca 0 Calcium ion - Ca++, mass = mass of Ca - 2*electron mass. + 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon + 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon + 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon + 1.3 4 i 126.9045 I 1 Covalently bound Iodine + 1.0 1 si 28.086000 Si 4 Silicon atom (General) + 1.0 1 nu 12.000000 H 0 NULL atom for relative free energy + 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl- + 1.0 1 Br 79.904000 Br 1 Bromide ion Br- + 1.0 1 Na 22.989800 Na 1 Sodium ion + 1.3 9 ar 39.948 Ar 0 Argon + 3.1 23 sz 28.086000 Si 1 Silicon atom in zeolites + 3.2 24 sy 28.086000 Si 1 Tetrahedral Silicon atom in Clays + 3.1 23 oz 15.999400 O 1 Oxygen atom in zeolites + 3.2 24 oy 15.999400 O 1 Oxygen atom in Clays + 3.1 23 az 26.981539 Al 1 Tetrahedral Aluminum atom in zeolites + 3.2 24 ay 26.981539 Al 1 Octahedral Aluminum atom in Clays + 3.2 34 ayt 26.981539 Al 1 Tetrahedral Aluminum atom to be used with oy + 3.1 23 pz 30.973800 P 1 Phosphorous atom in zeolites + 3.1 34 py 30.973800 P 1 Phosphorous atom to be used with oy + 3.1 23 ga 69.723000 Ga 1 Gallium atom in zeolites + 3.1 23 ge 72.610000 Ge 1 Germanium atom in zeolites + 3.1 23 tioc 47.880000 Ti 1 Titanium (Octahedral) in zeolites + 3.1 35 ti4c 47.880000 Ti 1 Titanium (Octahedral) to be used with oy + 3.1 23 titd 47.880000 Ti 1 Titanium (Tetrahedral) in zeolites + 3.1 23 li+ 6.941000 Li 1 Lithium ion in zeolites + 3.3 25 lic+ 6.941000 Li 1 Lithium ion to be used with oy in Clays + 3.4 30 lioh 6.941000 Li 1 Lithium ion in water to be used with o* + 3.1 23 na+ 22.989800 Na 1 Sodium ion in zeolites + 3.2 24 nac+ 22.989800 Na 1 Sodium ion in Clays + 3.4 30 naoh 22.989800 Na 1 Sodium ion in water to be used with o* + 3.1 23 k+ 39.098300 K 1 Potassium ion in zeolites + 3.4 30 koh 39.098300 K 1 Potassium ion in water to be used with o* + 3.1 23 rb+ 85.467800 Rb 1 Rubidium ion in zeolites + 3.1 23 cs+ 132.905430 Cs 1 Cesium ion in zeolites + 3.1 36 nh4+ 14.006740 N 1 United atom type for ammonium ion to be used with oy + 3.1 23 mg2+ 24.305000 Mg 1 Magnesium ion in zeolites + 3.2 24 mg2c 24.305000 Mg 1 Octahedral Magnesium ion in Clays + 3.3 25 mn4c 54.938050 Mn 1 Manganese (IV) ion to be used with oy in Clays + 3.3 25 mn3c 54.938050 Mn 1 Manganese (III) ion to be used with oy in Clays + 3.3 25 co2c 58.933200 Co 1 Cobalt (II) ion to be used with oy in Clays + 3.3 25 ni2c 58.690000 Ni 1 Nickel (II) ion to be used with oy in Clays + 3.1 23 ca2+ 40.078000 Ca 1 Calcium ion in zeolites + 3.1 35 ca2c 40.078000 Ca 1 Calcium ion to be used with oy in Clays + 3.1 35 sr2c 87.620000 Sr 1 Strontium ion to be used with oy in Clays + 3.1 23 ba2+ 137.327000 Ba 1 Barium ion in zeolites + 3.1 23 cu2+ 63.546000 Cu 1 Copper(II) ion in zeolites + 3.2 24 fe2c 55.847000 Fe 1 Octahedral Fe(II) ion in clays + 3.1 26 f- 18.998403 F 1 Fluoride ion in zeolites + 3.4 33 beoh 9.012182 Be 4 Beryllium (II) in water to be used with o* + 3.4 30 foh 18.998400 F 1 Fluoride ion in water to be used with o* + 3.1 23 cl- 35.452700 Cl 1 Chloride ion in zeolites + 3.4 30 cloh 35.452700 Cl 1 Chloride ion in water to be used with o* + 3.4 36 cly- 35.452700 Cl 1 Chloride ion to be used with oy in Clays + 3.1 23 br- 79.904000 Br 1 Bromide ion in zeolites + 3.1 23 i- 126.904470 I 1 Iodide ion in zeolites + 3.1 23 so4 32.066000 S 1 Sulfur in sulphate ion to be used with oz + 3.1 36 so4y 32.066000 S 1 Sulfur in sulphate ion to be used with oy in Clays + 3.2 24 hocl 1.008000 H 1 Hydrogen in hydroxyl group in Clays + 3.2 27 pd2+ 106.4200 Pd 4 Palladium(II) + 3.2 34 vy 50.941500 V 4 Tetrahedral Vanadium to be used with oy + 2.1 26 al 26.982000 Al 0 Aluminium metal + 2.1 26 Na 22.990000 Na 0 Sodium metal + 2.1 26 Pt 195.090000 Pt 0 Platinum metal + 2.1 26 Pd 106.400000 Pd 0 Palladium metal + 2.1 26 Au 196.967000 Au 0 Gold metal + 2.1 26 Ag 107.868000 Ag 0 Silver metal + 2.1 26 Sn 118.690000 Sn 0 Tin metal + 2.1 26 K 39.102000 K 0 Potassium metal + 2.1 26 Li 6.940000 Li 0 Lithium metal + 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal + 2.1 26 Fe 55.847000 Fe 0 Iron metal + 2.1 26 W 183.850000 W 0 Tungsten metal + 2.1 26 Ni 58.710000 Ni 0 Nickel metal + 2.1 26 Cr 51.996000 Cr 0 Chromium metal + 2.1 26 Cu 63.546000 Cu 0 Copper metal + 2.1 26 Pb 207.200000 Pb 0 Lead metal + + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + 1.0 1 d h h h h h + 1.0 1 hp h h h h h + 2.0 18 hc h h h h h + 1.0 1 hs h hs hs hs hs + 1.0 1 hn hn hn hn hn hn + 1.0 1 ho hn ho ho ho ho + 2.0 18 hi hn hn hn hn hn + 2.0 18 h+ hn hn hn hn hn + 1.0 1 h* h* h* h* h* h* + 2.0 18 hw h* h* h* h* h* + 2.0 18 dw h* h* h* h* h* + 1.0 1 h$ h$ h$ h$ h$ h$ + 1.0 1 lp h lp h h h + 1.0 1 c c c c c c + 2.0 18 co c c c c c + 2.0 18 c3m c c c c c + 2.0 18 c4m c c c c c + 2.0 18 coh cg c c c c + 2.0 18 c3h cg c c c c + 2.0 18 c4h cg c c c c + 1.0 1 cg cg c c c c + 1.0 1 ca cg c c c c + 1.0 1 cn cg c c c c + 1.0 1 c3 cg c c c c + 1.0 1 c2 cg c c c c + 1.0 1 c1 cg c c c c + 1.0 1 c' c' c' c' c' c' + 2.0 18 c" c' c' c' c' c' + 2.0 21 c* c' c' c' c' c' + 1.0 1 cp c' cp cp cp cp + 1.0 1 c5 c' c5 c5 cp cp + 1.3 6 cs c' cs cs cs cs + 1.0 1 cr c' cr c' cr c' + 2.0 18 c+ c' cr c' cr c' + 1.0 1 c- c' c' c' c' c' + 1.0 1 c= c' c= c= c= c= + 2.0 19 c=1 c' c=1 c= c=1 c= + 2.0 19 c=2 c' c=2 c= c=2 c= + 1.0 1 ct c' ct ct ct ct + 1.0 1 ci c' ci c5 cp cp + 1.0 1 c$ c$ c$ c$ c$ c$ + 1.0 1 n n n n n n + 3.0 22 no n no no no no + 2.0 18 n3n n n n n n + 2.0 18 n4n n n n n n + 1.0 1 n2 n n2 n n2 n2 + 1.0 1 n3 n n3 n3 n3 n3 + 2.0 18 na n n3 n3 n3 n3 + 2.0 18 n3m n n3 n3 n3 n3 + 2.0 18 n4m n n3 n3 n3 n3 + 1.0 1 n4 n n4 n3 n3 n3 + 2.0 18 n+ n n4 n3 n3 n3 + 2.0 18 nn n n3 n3 n3 n3 + 2.0 18 nb n n3 n3 n3 n3 + 1.0 1 np n np np np np + 1.0 1 n= n n= np np np + 2.0 19 n=1 n n=1 np np np + 2.0 19 n=2 n n=2 np np np + 1.0 1 nt n nt nt nt nt + 1.3 4 nz n nz nz nz nz + 1.0 1 n1 n n1 n n n + 1.0 1 ni n ni np np np + 2.0 18 nh n np np np np + 2.0 18 npc n np np np np + 2.0 18 nho n np np np np + 2.0 18 nh+ n nh+ np np np + 2.0 18 nr n n2 n2 n2 n2 + 1.0 1 n$ n$ n$ n$ n$ n$ + 1.0 1 o' o' o' o' o' o' + 1.0 1 o o' o o o o' + 1.0 1 o- o' o- o- o' o' + 1.0 1 oh o' oh o o o' + 1.0 1 o* o* o* o* o* o* + 1.3 8 op o' op op op op + 1.0 1 of o' oh o of o' + 1.0 1 o$ o$ o$ o$ o$ o$ + 2.0 18 oc o' o o o o' + 2.0 18 oe o' o o o o' + 2.0 18 o3e o' o o o o' + 2.0 18 o4e o' o o o o' + 1.0 1 s s s s s s + 1.0 1 s1 s s s s s + 1.0 1 sh s sh sh sh sh + 1.3 7 s' s' s' s' s' s' + 1.3 6 sp s' sp sp sp sp + 1.0 1 s$ s$ s$ s$ s$ s$ + 2.0 18 sc s s s s s + 2.0 18 s3e s s s s s + 2.0 18 s4e s s s s s + 1.0 1 p p p p p p + 1.0 1 p$ p$ p$ p$ p$ p$ + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 f f f f f f + 1.3 4 i i i i i i + 1.0 1 cl cl cl cl cl cl + 1.0 1 br br br br br br + 1.0 1 si si si si si si + 1.0 1 nu nu nu nu nu nu + 1.0 1 Cl Cl Cl Cl Cl Cl + 1.0 1 Br Br Br Br Br Br + 1.0 1 Na Na Na Na Na Na + 1.3 9 ar ar ar ar ar ar + 3.1 23 sz sz sz sz sz sz + 3.2 24 sy sy sy sy sy sy + 3.1 23 oz oz oz oz oz oz + 3.2 24 oy oy oy oy oy oy + 3.1 23 az az az az az az + 3.2 24 ay ay ay ay ay ay + 3.1 23 pz pz pz pz pz pz + 3.1 23 ga ga ga ga ga ga + 3.1 23 ge ge ge ge ge ge + 3.1 23 tioc tioc tioc tioc tioc tioc + 3.1 23 titd titd titd titd titd titd + 3.1 23 li+ li+ li+ li+ li+ li+ + 3.1 23 na+ na+ na+ na+ na+ na+ + 3.2 24 nac+ nac+ nac+ nac+ nac+ nac+ + 3.1 23 k+ k+ k+ k+ k+ k+ + 3.1 23 rb+ rb+ rb+ rb+ rb+ rb+ + 3.1 23 cs+ cs+ cs+ cs+ cs+ cs+ + 3.1 23 mg2+ mg2+ mg2+ mg2+ mg2+ mg2+ + 3.2 24 mg2c mg2c mg2c mg2c mg2c mg2c + 3.3 25 mn4c mn4c mn4c mn4c mn4c mn4c + 3.3 25 mn3c mn3c mn3c mn3c mn3c mn3c + 3.3 25 co2c co2c co2c co2c co2c co2c + 3.3 25 ni2c ni2c ni2c ni2c ni2c ni2c + 3.3 25 lic+ lic+ lic+ lic+ lic+ lic+ + 3.1 23 ca2+ ca2+ ca2+ ca2+ ca2+ ca2+ + 3.1 23 ba2+ ba2+ ba2+ ba2+ ba2+ ba2+ + 3.1 23 cu2+ cu2+ cu2+ cu2+ cu2+ cu2+ + 3.2 24 fe2c fe2c fe2c fe2c fe2c fe2c + 3.1 26 f- f- f- f- f- f- + 3.1 23 cl- cl- cl- cl- cl- cl- + 3.1 23 br- br- br- br- br- br- + 3.1 23 i- i- i- i- i- i- + 3.1 23 so4 so4 so4 so4 so4 so4 + 3.1 34 ayt ayt ayt ayt ayt ayt + 3.1 34 py py py py py py + 3.1 34 vy vy vy vy vy vy + 3.1 35 ti4c ti4c ti4c ti4c ti4c ti4c + 3.1 35 ca2c ca2c ca2c ca2c ca2c ca2c + 3.1 36 cly- cly- cly- cly- cly- cly- + 3.1 36 nh4+ nh4+ nh4+ nh4+ nh4+ nh4+ + 3.1 36 so4y so4y so4y so4y so4y so4y + 3.1 35 sr2c sr2c sr2c sr2c sr2c sr2c + 3.2 24 hocl hocl hocl hocl hocl hocl + 3.2 27 pd2+ pd2+ pd2+ pd2+ pd2+ pd2+ + 3.4 30 lioh lioh lioh lioh lioh lioh + 3.4 30 naoh naoh naoh naoh naoh naoh + 3.4 30 koh koh koh koh koh koh + 3.4 30 foh foh foh foh foh foh + 3.4 30 cloh cloh cloh cloh cloh cloh + 3.4 33 beoh beoh beoh beoh beoh beoh + 2.1 26 al si al si si si + 2.1 26 Pt Pt Br c c c + 2.1 26 Pd Pd Br c c c + 2.1 26 Au Au Br c c c + 2.1 26 Ag Ag Br c c c + 2.1 26 Sn Na Br c c c + 2.1 26 K Pb Br c c c + 2.1 26 Li Li Br c c c + 2.1 26 Mo Mo Br c c c + 2.1 26 Fe Fe Br c c c + 2.1 26 W W Br c c c + 2.1 26 Ni Ni Br c c c + 2.1 26 Cr Cr Br c c c + 2.1 26 Cu Cu Br c c c + 2.1 26 Pb Pb Br c c c + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_ + 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_ + 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_ + 2.0 18 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_ + 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_ + 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_ + 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 18 ni n ni ni_ n_ np_ n_ np_ n_ np_ + 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_ + 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_ + 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_ + 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_ + 3.0 22 no n n n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_ + 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_ + 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ + 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_ + 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_ + 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_ + 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_ + 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ + 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_ + 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ + 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_ + 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ + 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 3.1 23 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_ + 3.2 24 sy sy sy sy_ sy_ sy_ sy_ sy_ sy_ sy_ + 3.2 34 py py py py_ py_ py_ py_ py_ py_ py_ + 3.2 34 vy vy vy vy_ vy_ vy_ vy_ vy_ vy_ vy_ + 3.2 35 ti4c ti4c ti4c ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ + 3.2 35 ca2c ca2c ca2c ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ + 3.2 36 cly- cly- cly- cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ + 3.2 36 so4y so4y so4y so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ + 3.2 36 nh4+ nh4+ nh4+ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ + 3.2 35 sr2c sr2c sr2c sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ + 3.2 34 ayt ayt ayt ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ + 3.1 23 oz oz oz oz_ oz_ oz_ oz_ oz_ oz_ oz_ + 3.2 24 oy oy oy oy_ oy_ oy_ oy_ oy_ oy_ oy_ + 3.1 23 az az az az_ az_ az_ az_ az_ az_ az_ + 3.2 24 ay ay ay ay_ ay_ ay_ ay_ ay_ ay_ ay_ + 3.1 23 pz pz pz pz_ pz_ pz_ pz_ pz_ pz_ pz_ + 3.1 23 ga ga ga ga_ ga_ ga_ ga_ ga_ ga_ ga_ + 3.1 23 ge ge ge ge_ ge_ ge_ ge_ ge_ ge_ ge_ + 3.1 23 tioc tioc tioc tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ + 3.1 23 titd titd titd titd_ titd_ titd_ titd_ titd_ titd_ titd_ + 3.1 23 li+ li+ li+ li+_ li+_ li+_ li+_ li+_ li+_ li+_ + 3.1 23 na+ na+ na+ na+_ na+_ na+_ na+_ na+_ na+_ na+_ + 3.2 24 nac+ nac+ nac+ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ + 3.1 23 k+ k+ k+ k+_ k+_ k+_ k+_ k+_ k+_ k+_ + 3.1 23 rb+ rb+ rb+ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ + 3.1 23 cs+ cs+ cs+ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ + 3.1 23 mg2+ mg2+ mg2+ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ + 3.2 24 mg2c mg2c mg2c mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ + 3.3 25 mn4c mn4c mn4c mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ + 3.3 25 mn3c mn3c mn3c mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ + 3.3 25 co2c co2c co2c co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ + 3.3 25 ni2c ni2c ni2c ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ + 3.3 25 lic+ lic+ lic+ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ + 3.1 23 ca2+ ca2+ ca2+ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ + 3.1 23 ba2+ ba2+ ba2+ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ + 3.1 23 cu2+ cu2+ cu2+ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ + 3.2 24 fe2c fe2c fe2c fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ + 3.1 26 f- f- f- f-_ f-_ f-_ f-_ f-_ f-_ f-_ + 3.1 23 cl- cl- cl- cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ + 3.1 23 br- br- br- br-_ br-_ br-_ br-_ br-_ br-_ br-_ + 3.1 23 i- i- i- i-_ i-_ i-_ i-_ i-_ i-_ i-_ + 3.1 23 so4 so4 so4 so4_ so4_ so4_ so4_ so4_ so4_ so4_ + 3.2 24 hocl hocl hocl hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ + 3.2 27 pd2+ pd2+ pd2+ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ + 3.4 30 lioh lioh lioh lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ + 3.4 30 naoh naoh naoh naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ + 3.4 30 koh koh koh koh_ koh_ koh_ koh_ koh_ koh_ koh_ + 3.4 30 foh foh foh foh_ foh_ foh_ foh_ foh_ foh_ foh_ + 3.4 30 cloh cloh cloh cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ + 3.4 33 beoh beoh beoh beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ + 2.1 26 al si si al_ si_ si_ si_ si_ si_ si_ + 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_ + 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_ + 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_ + + + + +#hbond_definition cvff + + 1.0 1 distance 2.5000 + 1.0 1 angle 90.0000 + 1.0 1 donors hn h* + 1.0 1 acceptors o' o o* + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 3.0 22 no o- 1.2178 140.2486 2.0000 + 3.0 22 no cp 1.4720 87.8132 2.0000 + 3.0 22 c' cp 1.4720 87.8132 2.0000 + 1.0 1 c o 1.4250 68.3000 2.0000 + 1.0 1 c h 1.1050 108.6000 1.7710 + 1.0 1 c c 1.5260 88.0000 1.9150 + 1.0 1 c c' 1.5200 76.0000 1.9300 + 1.0 1 c' o' 1.2300 145.0000 2.0600 + 1.0 1 n hn 1.0260 93.0000 2.2800 + 1.0 1 n lp 1.0260 93.0000 2.2800 + 1.0 1 n c' 1.3200 97.0000 2.0000 + 1.0 1 n cr 1.3200 97.0000 2.0000 + 1.0 1 c n 1.4600 72.0000 2.2900 + 1.0 1 n1 cr 1.3200 97.0000 2.0000 + 1.0 1 n1 hn 1.0260 93.0000 2.2800 + 1.0 1 n1 lp 1.0260 93.0000 2.2800 + 1.0 1 c n1 1.4600 72.0000 2.2900 + 1.0 1 oh ho 0.9600 104.0000 2.2800 + 1.0 1 oh lp 0.9600 104.0000 2.2800 + 1.0 1 oh c 1.4200 96.0000 2.0000 + 1.0 1 o ho 0.9600 95.0000 2.2800 + 1.0 1 o lp 0.9600 95.0000 2.2800 + 1.0 1 c' h 1.1050 108.6000 1.7710 + 1.0 1 c' o 1.3700 100.0000 2.0000 + 1.0 1 c' oh 1.3700 100.0000 2.0000 + 1.0 1 c' o- 1.2500 135.0000 2.0000 + 1.0 1 cp h 1.0800 116.0000 1.7700 + 1.0 1 cp cp 1.3400 120.0000 2.0000 + 1.0 1 cp c 1.5100 76.0000 1.9300 + 1.0 1 cp oh 1.3700 96.0000 2.0000 + 1.0 1 sh hs 1.3300 87.5000 1.7700 + 1.0 1 sh lp 1.3300 87.5000 1.7700 + 1.0 1 c sh 1.8200 57.0000 2.0000 + 1.0 1 c s 1.8000 57.0000 2.0000 + 1.0 1 c s1 1.8000 57.0000 2.0000 + 1.0 1 s s 2.0000 45.0000 2.0000 + 1.0 1 s1 s1 2.0000 45.0000 2.0000 + 1.0 1 n2 hn 1.0260 88.0000 2.2800 + 1.0 1 n2 lp 1.0260 88.0000 2.2800 + 1.0 1 c n2 1.4700 68.0000 2.2900 + 1.0 1 n2 c' 1.3200 97.0000 2.0000 + 1.0 1 n2 cr 1.3200 97.0000 2.0000 + 1.0 1 n2 cp 1.3200 97.0000 2.0000 + 1.0 1 n3 hn 1.0260 88.0000 2.2800 + 1.0 1 n3 lp 1.0260 88.0000 2.2800 + 1.0 1 c n3 1.4700 68.0000 2.2900 + 1.0 1 n4 hn 1.0260 88.0000 2.2800 + 1.0 1 n4 lp 1.0260 88.0000 2.2800 + 1.0 1 c n4 1.4700 68.0000 2.2900 + 1.0 1 cp np 1.2600 140.0000 2.0000 + 1.0 1 np hn 1.0260 93.0000 2.2800 + 1.0 1 np lp 1.0260 93.0000 2.2800 + 1.0 1 cp c5 1.3400 70.0000 2.0000 + 1.0 1 c5 h 1.0800 116.0000 1.7700 + 1.0 1 c5 c5 1.3900 70.0000 2.0000 + 1.0 1 c5 c 1.5100 76.0000 1.9300 + 1.0 1 c5 np 1.3800 80.0000 2.0000 + 1.2 3 c5 o 1.3700 105.0000 2.0000 + 1.3 8 c5 op 1.3700 105.0000 2.0000 + 1.2 3 c5 s 1.7300 57.0000 2.0000 + 1.3 6 cs h 1.0800 121.0000 1.7700 + 1.3 6 cs c5 1.3630 100.0000 2.0000 + 1.3 6 sp cs 1.7106 80.0000 2.0000 + 1.0 1 ci h 1.0800 116.0000 1.7700 + 1.0 1 ci ci 1.3900 70.0000 2.0000 + 1.0 1 ci c 1.5100 76.0000 1.9300 + 1.0 1 ci ni 1.3800 80.0000 2.0000 + 1.0 1 ni hn 1.0260 93.0000 2.2800 + 1.0 1 ni lp 1.0260 93.0000 2.2800 + 1.0 1 cp n 1.4200 70.0000 2.0000 + 1.0 1 o* h* 0.9600 104.0000 2.2800 + 3.4 33 o* beoh 1.5000 5.7319 1.0000 + 1.0 1 o* lp 0.9600 104.0000 2.2800 + 1.0 1 p oh 1.5700 75.0000 2.0000 + 1.0 1 p o' 1.5300 140.0000 2.0000 + 1.0 1 p o 1.6100 61.3000 2.0000 + 1.0 1 p o- 1.5300 120.0000 2.0000 + 1.0 1 p h 1.5000 56.0000 2.0000 + 1.0 1 p lp 1.5000 56.0000 2.0000 + 1.0 1 np c 1.4750 84.2000 2.0000 + 1.0 1 n= c 1.4750 84.2000 2.0000 + 2.0 19 n=1 c 1.4750 84.2000 2.0000 + 2.0 19 n=2 c 1.4750 84.2000 2.0000 + 1.0 1 c= n= 1.2600 140.0000 2.0000 + 2.0 19 c= n=1 1.2600 140.0000 2.0000 + 2.0 19 c=1 n= 1.2600 140.0000 2.0000 + 1.0 1 cr n= 1.2600 140.0000 2.0000 + 2.0 19 cr n=1 1.2600 140.0000 2.0000 + 2.0 19 cr n=2 1.2600 140.0000 2.0000 + 1.0 1 c= c' 1.5000 80.7000 2.0000 + 2.0 19 c=1 c' 1.5000 80.7000 2.0000 + 2.0 19 c=2 c' 1.5000 80.7000 2.0000 + 1.0 1 c= c 1.5000 80.7000 2.0000 + 2.0 19 c=1 c 1.5000 80.7000 2.0000 + 2.0 19 c=2 c 1.5000 80.7000 2.0000 + 1.0 1 c= c= 1.3300 163.8000 2.0000 + 2.0 19 c= c=1 1.3300 163.8000 2.0000 + 1.0 1 c= h 1.0900 90.4000 2.0000 + 2.0 19 c=1 h 1.0900 90.4000 2.0000 + 2.0 19 c=2 h 1.0900 90.4000 2.0000 + 1.0 1 f c 1.3630 124.0000 2.0000 + 1.0 1 f lp 1.3630 124.0000 2.0000 + 1.0 1 cl c 1.7610 78.5000 2.0000 + 1.0 1 cl lp 1.7610 78.5000 2.0000 + 1.0 1 br c 1.9200 55.9000 2.0000 + 1.0 1 br lp 1.9200 55.9000 2.0000 + 1.0 1 f cp 1.3630 124.0000 2.0000 + 1.0 1 cl cp 1.7610 78.5000 2.0000 + 1.0 1 br cp 1.9200 55.9000 2.0000 + 1.0 1 si c 1.8090 59.5000 2.0000 + 1.0 1 si h 1.3820 55.6000 2.0000 + 1.0 1 si o 1.6650 98.2000 2.0000 + 1.3 4 h h 0.74611 104.207 1.9561 + 1.3 4 d d 0.74164 106.010 1.9382 + 1.3 4 f f 1.417 37.5 2.6284 + 1.3 4 cl cl 1.988 58.066 2.0183 + 1.3 4 br br 2.290 46.336 1.9469 + 1.3 4 i i 2.662 36.46 1.8383 + 1.3 4 o o 1.208 118.86 2.6484 + 1.3 4 nz nz 1.09758 226.8 2.6829 + 1.3 5 nt nt 1.09758 226.8 2.6829 + 1.3 7 c' s' 1.6110 169.3000 1.7361 + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 3.1 23 mg2+ cl- 1.6200 000.0000 + 3.1 23 sz oz 1.6200 000.0000 + 3.2 24 sy oy 1.6200 000.0000 + 3.2 34 py oy 1.6200 000.0000 + 3.2 34 vy oy 1.6200 000.0000 + 3.2 35 ti4c oy 1.6200 000.0000 + 3.2 35 ca2c oy 1.6200 000.0000 + 3.2 36 cly- oy 1.6200 000.0000 + 3.2 36 nh4+ oy 1.6200 000.0000 + 3.2 36 so4y oy 1.6200 000.0000 + 3.2 35 sr2c oy 1.6200 000.0000 + 3.2 34 ayt oy 1.6200 000.0000 + 3.1 23 az oz 1.6200 000.0000 + 3.2 24 ay oy 1.6200 000.0000 + 3.1 23 pz oz 1.6200 000.0000 + 3.1 23 ga oz 1.6200 000.0000 + 3.1 23 ge oz 1.6200 000.0000 + 3.1 23 tioc oz 1.6200 000.0000 + 3.1 23 titd oz 1.6200 000.0000 + 3.1 23 li+ oz 1.6200 000.0000 + 3.1 23 na+ oz 1.6200 000.0000 + 3.2 24 nac+ oy 1.6200 000.0000 + 3.1 23 k+ oz 1.6200 000.0000 + 3.1 23 rb+ oz 1.6200 000.0000 + 3.1 23 cs+ oz 1.6200 000.0000 + 3.1 23 mg2+ oz 1.6200 000.0000 + 3.2 24 mg2c oy 1.6200 000.0000 + 3.3 25 mn4c oy 1.6200 000.0000 + 3.3 25 mn3c oy 1.6200 000.0000 + 3.3 25 co2c oy 1.6200 000.0000 + 3.3 25 ni2c oy 1.6200 000.0000 + 3.3 25 lic+ oy 1.6200 000.0000 + 3.1 23 ca2+ oz 1.6200 000.0000 + 3.1 23 ba2+ oz 1.6200 000.0000 + 3.1 23 cu2+ oz 1.6200 000.0000 + 3.2 24 fe2c oy 1.6200 000.0000 + 3.1 26 f- oz 1.6200 000.0000 + 3.1 23 cl- oz 1.6200 000.0000 + 3.1 23 br- oz 1.6200 000.0000 + 3.1 23 i- oz 1.6200 000.0000 + 3.1 23 so4 oz 1.6200 000.0000 + 3.2 24 hocl oy 1.6200 000.0000 + 3.2 27 pd2+ oy 1.6200 000.0000 + 3.4 30 lioh o* 1.6200 000.0000 + 3.4 30 naoh o* 1.6200 000.0000 + 3.4 30 koh o* 1.6200 000.0000 + 3.4 30 foh o* 1.6200 000.0000 + 3.4 30 cloh o* 1.6200 000.0000 + 3.4 33 beoh o* 1.6200 000.0000 + 3.0 22 no o- 1.2178 560.9942 + 3.0 22 no cp 1.4720 351.2527 + 3.0 22 c' cp 1.4720 351.2527 + 1.0 1 c o 1.4250 273.2000 + 1.0 1 c h 1.1050 340.6175 + 1.0 1 c c 1.5260 322.7158 + 1.0 1 c c' 1.5200 283.0924 + 1.0 1 c' o' 1.2300 615.3220 + 1.0 1 n hn 1.0260 483.4512 + 1.0 1 n lp 1.0260 483.4512 + 1.0 1 n c' 1.3200 388.0000 + 1.0 1 n cr 1.3200 388.0000 + 1.0 1 c n 1.4600 377.5752 + 1.0 1 n1 cr 1.3200 388.0000 + 1.0 1 n1 hn 1.0260 483.4512 + 1.0 1 n1 lp 1.0260 483.4512 + 1.0 1 c n1 1.4600 377.5752 + 1.0 1 oz ho 0.9600 540.6336 + 1.0 1 oh ho 0.9600 540.6336 + 1.0 1 oh lp 0.9600 540.6336 + 1.0 1 oh c 1.4200 384.0000 + 1.0 1 o ho 0.9600 493.8480 + 1.0 1 o lp 0.9600 493.8480 + 1.0 1 c' h 1.1050 340.6175 + 1.0 1 c' o 1.3700 400.0000 + 1.0 1 c' oh 1.3700 400.0000 + 1.0 1 c' o- 1.2500 540.0000 + 1.0 1 cp h 1.0800 363.4164 + 1.0 1 cp cp 1.3400 480.0000 + 1.0 1 cp c 1.5100 283.0924 + 1.0 1 cp oh 1.3700 384.0000 + 1.0 1 sh hs 1.3300 274.1288 + 1.0 1 sh lp 1.3300 274.1288 + 1.0 1 c sh 1.8200 228.0000 + 1.0 1 c s 1.8000 228.0000 + 1.0 1 c s1 1.8000 228.0000 + 1.0 1 s s 2.0000 180.0000 + 1.0 1 s1 s1 2.0000 180.0000 + 1.0 1 n2 hn 1.0260 457.4592 + 1.0 1 n2 lp 1.0260 457.4592 + 1.0 1 c n2 1.4700 356.5988 + 1.0 1 n2 c' 1.3200 388.0000 + 1.0 1 n2 cr 1.3200 388.0000 + 1.0 1 n2 cp 1.3200 388.0000 + 1.0 1 n3 hn 1.0260 457.4592 + 1.0 1 n3 lp 1.0260 457.4592 + 1.0 1 c n3 1.4700 356.5988 + 1.0 1 n4 hn 1.0260 457.4592 + 1.0 1 n4 lp 1.0260 457.4592 + 1.0 1 c n4 1.4700 356.5988 + 1.0 1 cp np 1.2600 560.0000 + 1.0 1 np hn 1.0260 483.4512 + 1.0 1 np lp 1.0260 483.4512 + 1.0 1 cp c5 1.3400 280.0000 + 1.0 1 c5 h 1.0800 363.4164 + 1.0 1 c5 c5 1.3900 280.0000 + 1.0 1 c5 c 1.5100 283.0924 + 1.0 1 c5 np 1.3800 320.0000 + 1.2 3 c5 o 1.3700 420.0000 + 1.3 8 c5 op 1.3700 420.0000 + 1.2 3 c5 s 1.7300 228.0000 + 1.3 6 cs h 1.0800 379.0809 + 1.3 6 cs c5 1.3630 400.0000 + 1.3 6 sp cs 1.7106 320.0000 + 1.0 1 ci h 1.0800 363.4164 + 1.0 1 ci ci 1.3900 280.0000 + 1.0 1 ci c 1.5100 283.0924 + 1.0 1 ci ni 1.3800 320.0000 + 1.0 1 ni hn 1.0260 483.4512 + 1.0 1 ni lp 1.0260 483.4512 + 1.0 1 cp n 1.4200 280.0000 + 1.0 1 o* h* 0.9600 540.6336 + 1.0 1 o* lp 0.9600 540.6336 + 1.0 1 p oh 1.5700 300.0000 + 1.0 1 p o' 1.5300 560.0000 + 1.0 1 p o 1.6100 245.2000 + 1.0 1 p o- 1.5300 480.0000 + 1.0 1 p h 1.5000 224.0000 + 1.0 1 p lp 1.5000 224.0000 + 1.0 1 np c 1.4750 336.8000 + 1.0 1 n= c 1.4750 336.8000 + 2.0 19 n=1 c 1.4750 336.8000 + 2.0 19 n=2 c 1.4750 336.8000 + 1.0 1 c= n= 1.2600 560.0000 + 2.0 19 c= n=1 1.2600 560.0000 + 2.0 19 c=1 n= 1.2600 560.0000 + 1.0 1 cr n= 1.2600 560.0000 + 2.0 19 cr n=1 1.2600 560.0000 + 2.0 19 cr n=2 1.2600 560.0000 + 1.0 1 c= c' 1.5000 322.8000 + 2.0 19 c=1 c' 1.5000 322.8000 + 2.0 19 c=2 c' 1.5000 322.8000 + 1.0 1 c= c 1.5000 322.8000 + 2.0 19 c=1 c 1.5000 322.8000 + 2.0 19 c=2 c 1.5000 322.8000 + 1.0 1 c= c= 1.3300 655.2000 + 2.0 19 c=1 c= 1.3300 655.2000 + 1.0 1 c= h 1.0900 361.6000 + 2.0 19 c=1 h 1.0900 361.6000 + 2.0 19 c=2 h 1.0900 361.6000 + 1.0 1 f c 1.3630 496.0000 + 1.0 1 f lp 1.3630 496.0000 + 1.0 1 cl c 1.7610 314.0000 + 1.0 1 cl lp 1.7610 314.0000 + 1.0 1 br c 1.9200 223.6000 + 1.0 1 br lp 1.9200 223.6000 + 1.0 1 f cp 1.3630 496.0000 + 1.0 1 cl cp 1.7610 314.0000 + 1.0 1 br cp 1.9200 223.6000 + 1.0 1 si c 1.8090 238.0000 + 1.0 1 si h 1.3820 222.4000 + 1.0 1 si o 1.6650 392.8000 + 1.3 4 h h 0.74611 398.75 + 1.3 4 d d 0.74164 398.24 + 1.3 4 f f 1.417 259.07 + 1.3 4 cl cl 1.988 236.55 + 1.3 4 br br 2.290 175.64 + 1.3 4 i i 2.662 123.21 + 1.3 4 o o 1.208 833.72 + 1.3 4 nz nz 1.09758 1632.51 + 1.3 5 nt nt 1.09758 1632.51 + 1.3 7 c' s' 1.6110 510.2775 + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 3.1 23 mg2+ cl- mg2+ 144.0000 00.0000 + 3.1 23 mg2+ oz sz 144.0000 00.0000 + 3.1 23 cl- mg2+ cl- 144.0000 00.0000 + 3.1 23 oz mg2+ cl- 144.0000 00.0000 + 3.2 24 sy oy sy 144.0000 00.0000 + 3.2 34 py oy py 144.0000 00.0000 + 3.2 34 vy oy vy 144.0000 00.0000 + 3.2 35 ti4c oy ti4c 144.0000 00.0000 + 3.2 35 ca2c oy ca2c 144.0000 00.0000 + 3.2 36 nh4+ oy nh4+ 144.0000 00.0000 + 3.2 36 so4y oy so4y 144.0000 00.0000 + 3.2 36 cly- oy cly- 144.0000 00.0000 + 3.2 35 sr2c oy sr2c 144.0000 00.0000 + 3.2 34 ayt oy ayt 144.0000 00.0000 + 3.2 24 ay oy ay 144.0000 00.0000 + 3.1 23 sz oz sz 144.0000 00.0000 + 3.1 23 az oz az 144.0000 00.0000 + 3.1 23 pz oz pz 144.0000 00.0000 + 3.1 23 ga oz ga 144.0000 00.0000 + 3.1 23 ge oz ge 144.0000 00.0000 + 3.1 23 tioc oz tioc 144.0000 00.0000 + 3.1 23 titd oz titd 144.0000 00.0000 + 3.1 23 li+ oz li+ 144.0000 00.0000 + 3.1 23 na+ oz na+ 144.0000 00.0000 + 3.2 24 nac+ oy nac+ 144.0000 00.0000 + 3.1 23 k+ oz k+ 144.0000 00.0000 + 3.1 23 rb+ oz rb+ 144.0000 00.0000 + 3.1 23 cs+ oz cs+ 144.0000 00.0000 + 3.1 23 mg2+ oz mg2+ 144.0000 00.0000 + 3.3 24 mg2c oy mg2c 144.0000 00.0000 + 3.2 25 mn4c oy mn4c 144.0000 00.0000 + 3.3 25 mn3c oy mn3c 144.0000 00.0000 + 3.3 25 co2c oy co2c 144.0000 00.0000 + 3.3 25 ni2c oy ni2c 144.0000 00.0000 + 3.3 25 lic+ oy lic+ 144.0000 00.0000 + 3.1 23 ca2+ oz ca2+ 144.0000 00.0000 + 3.1 23 ba2+ oz ba2+ 144.0000 00.0000 + 3.1 23 cu2+ oz cu2+ 144.0000 00.0000 + 3.2 24 fe2c oy fe2c 144.0000 00.0000 + 3.1 26 f- oz f- 144.0000 00.0000 + 3.1 23 cl- oz cl- 144.0000 00.0000 + 3.1 23 br- oz br- 144.0000 00.0000 + 3.1 23 i- oz i- 144.0000 00.0000 + 3.1 23 so4 oz so4 144.0000 00.0000 + 3.2 24 hocl oy hocl 144.0000 00.0000 + 3.2 27 pd2+ oy pd2+ 144.0000 00.0000 + 3.4 30 lioh o* lioh 144.0000 00.0000 + 3.4 30 naoh o* naoh 144.0000 00.0000 + 3.4 30 koh o* koh 144.0000 00.0000 + 3.4 30 foh o* foh 144.0000 00.0000 + 3.4 30 cloh o* cloh 144.0000 00.0000 + 3.4 33 beoh o* beoh 144.0000 00.0000 + 3.4 33 beoh o* h* 144.0000 00.0000 + 3.0 22 cp cp c' 120.0000 34.6799 + 3.0 22 cp c' o 120.0000 54.4949 + 3.0 22 cp c' o' 120.0000 54.4949 + 3.0 22 cp cp no 120.0000 34.6799 + 3.0 22 cp no o- 120.0000 54.4949 + 3.0 22 o- no o- 120.0000 113.5731 + 1.0 1 c o c' 109.5000 60.0000 + 1.0 1 h c h 106.4000 39.5000 + 1.0 1 h c c 110.0000 44.4000 + 1.0 1 c c c 110.5000 46.6000 + 1.0 1 c c' o' 120.0000 68.0000 + 1.0 1 h c c' 109.5000 45.0000 + 1.0 1 c c c' 110.5000 46.6000 + 1.0 1 c' n hn 115.0000 37.5000 + 1.0 1 c' n c 118.0000 111.0000 + 1.0 1 hn n c 122.0000 35.0000 + 1.0 1 n c c 109.5000 50.0000 + 1.0 1 n c h 109.5000 51.5000 + 1.0 1 n c c' 109.5000 50.0000 + 1.0 1 c c' n 114.1000 53.5000 + 1.0 1 o' c' n 120.0000 68.0000 + 1.0 1 c o ho 106.0000 58.5000 + 1.0 1 o c h 109.5000 57.0000 + 1.0 1 c c o 109.5000 70.0000 + 1.0 1 o c o 109.5000 70.0000 + 1.0 1 hn n hn 125.0000 33.0000 + 1.0 1 o' c' o 123.0000 145.0000 + 1.0 1 c c' o 110.0000 122.8000 + 1.0 1 c' o ho 112.0000 50.0000 + 1.0 1 h c' o 110.0000 55.0000 + 1.0 1 h c' o' 120.0000 55.0000 + 1.0 1 o- c' o- 123.0000 145.0000 + 1.0 1 c c' o- 120.0000 68.0000 + 1.0 1 h c' o- 120.0000 55.0000 + 1.0 1 c n c 120.0000 37.0000 + 1.0 1 h c' n 120.0000 45.0000 + 1.0 1 cp cp h 120.0000 37.0000 + 1.0 1 cp cp cp 120.0000 90.0000 + 1.0 1 h c cp 110.0000 44.4000 + 1.0 1 c cp cp 120.0000 44.2000 + 1.0 1 c c cp 110.5000 46.6000 + 1.0 1 cp o ho 109.0000 50.0000 + 1.0 1 o cp cp 120.0000 60.0000 + 1.0 1 c sh hs 96.0000 48.0000 + 1.0 1 h c sh 109.0000 45.0000 + 1.0 1 h c s 109.0000 45.0000 + 1.0 1 c c sh 109.0000 62.0000 + 1.0 1 c c s 109.0000 62.0000 + 1.0 1 c s c 99.0000 58.0000 + 1.0 1 c s s 109.5000 75.0000 + 1.0 1 h c n3 109.5000 57.3000 + 1.0 1 hn n3 hn 105.5000 36.0000 + 1.0 1 c n3 c 112.0000 86.3000 + 1.0 1 c n3 hn 110.0000 41.6000 + 1.0 1 c c n3 109.5000 50.0000 + 1.0 1 np cp np 134.0000 102.0000 + 1.0 1 cp cp np 120.0000 90.0000 + 1.0 1 h cp np 120.0000 50.0000 + 1.0 1 cp np cp 114.0000 75.1000 + 1.0 1 cp np hn 120.0000 27.5000 + 1.0 1 h cp c5 120.0000 37.0000 + 1.0 1 cp cp c5 120.0000 90.0000 + 1.0 1 cp c5 c5 120.0000 90.0000 + 1.0 1 c5 c5 h 120.0000 37.0000 + 1.0 1 c5 c5 c5 120.0000 90.0000 + 1.0 1 h c c5 110.0000 44.4000 + 1.0 1 c c5 c5 120.0000 44.2000 + 1.0 1 c c c5 110.5000 46.6000 + 1.0 1 np c5 np 134.0000 102.0000 + 1.0 1 c5 c5 np 120.0000 90.0000 + 1.0 1 cp c5 np 120.0000 90.0000 + 1.0 1 h c5 np 120.0000 40.0000 + 1.0 1 c5 np c5 114.0000 75.1000 + 1.0 1 c5 np hn 120.0000 27.5000 + 1.0 1 c c5 np 120.0000 50.0000 + 1.0 1 n c' n 120.0000 102.0000 + 1.0 1 cp o c 109.5000 50.0000 + 1.0 1 np cp n 120.0000 102.0000 + 1.0 1 cp cp n 120.0000 102.0000 + 1.0 1 hn n cp 115.0000 37.5000 + 1.0 1 n3 c c' 109.5000 50.0000 + 1.0 1 cp c cp 110.5000 46.6000 + 1.0 1 c o c 109.5000 60.0000 + 1.0 1 h* o* h* 104.5000 50.0000 + 1.0 1 p o c 120.0000 72.0000 + 1.0 1 p o p 120.0000 72.0000 + 1.0 1 o p o 109.5000 110.0000 + 1.0 1 o' p o 109.5000 110.0000 + 1.0 1 o' p o' 109.5000 110.0000 + 1.0 1 o- p o- 109.5000 110.0000 + 1.0 1 o p o- 109.5000 110.0000 + 1.0 1 h p o- 109.5000 80.0000 + 1.0 1 c5 np c 128.8000 70.0000 + 1.0 1 np c o 109.5000 80.0000 + 1.0 1 np c h 109.5000 80.0000 + 1.0 1 np c c 109.5000 80.0000 + 1.0 1 c= c' n 114.1000 53.5000 + 2.0 19 c=1 c' n 114.1000 53.5000 + 2.0 19 c=2 c' n 114.1000 53.5000 + 1.0 1 c' c= c= 122.3000 36.2000 + 2.0 19 c' c=1 c= 122.3000 36.2000 + 2.0 19 c' c=2 c= 122.3000 36.2000 + 2.0 19 c' c= c=1 122.3000 36.2000 + 2.0 19 c' c=1 c=1 122.3000 36.2000 + 2.0 19 c' c=2 c=1 122.3000 36.2000 + 2.0 19 c' c= c=2 122.3000 36.2000 + 2.0 19 c' c=1 c=2 122.3000 36.2000 + 2.0 19 c' c=2 c=2 122.3000 36.2000 + 1.0 1 c c= c= 122.3000 36.2000 + 2.0 19 c c=1 c= 122.3000 36.2000 + 2.0 19 c c=2 c= 122.3000 36.2000 + 2.0 19 c c= c=1 122.3000 36.2000 + 2.0 19 c c=1 c=1 122.3000 36.2000 + 2.0 19 c c=2 c=1 122.3000 36.2000 + 2.0 19 c c= c=2 122.3000 36.2000 + 2.0 19 c c=1 c=2 122.3000 36.2000 + 2.0 19 c c=2 c=2 122.3000 36.2000 + 1.0 1 c c= h 120.0000 37.5000 + 2.0 19 c c=1 h 120.0000 37.5000 + 2.0 19 c c=2 h 120.0000 37.5000 + 1.0 1 c= c c= 110.5000 46.6000 + 2.0 19 c=1 c c= 110.5000 46.6000 + 2.0 19 c=2 c c= 110.5000 46.6000 + 2.0 19 c=1 c c=1 110.5000 46.6000 + 2.0 19 c=1 c c=2 110.5000 46.6000 + 2.0 19 c=2 c c=2 110.5000 46.6000 + 1.0 1 c' c c= 110.5000 46.6000 + 2.0 19 c' c c=1 110.5000 46.6000 + 2.0 19 c' c c=2 110.5000 46.6000 + 1.0 1 h c c= 110.0000 44.4000 + 2.0 19 h c c=1 110.0000 44.4000 + 2.0 19 h c c=2 110.0000 44.4000 + 1.0 1 c= c= h 121.2000 33.8000 + 2.0 19 c=1 c= h 121.2000 33.8000 + 2.0 19 c=2 c= h 121.2000 33.8000 + 2.0 19 c= c=1 h 121.2000 33.8000 + 2.0 19 c=1 c=1 h 121.2000 33.8000 + 2.0 19 c=2 c=1 h 121.2000 33.8000 + 2.0 19 c= c=2 h 121.2000 33.8000 + 2.0 19 c=1 c=2 h 121.2000 33.8000 + 2.0 19 c=2 c=2 h 121.2000 33.8000 + 1.0 1 c= c= np 120.0000 90.0000 + 2.0 19 c=1 c= np 120.0000 90.0000 + 2.0 19 c=2 c= np 120.0000 90.0000 + 2.0 19 c= c=1 np 120.0000 90.0000 + 2.0 19 c=1 c=1 np 120.0000 90.0000 + 2.0 19 c=2 c=1 np 120.0000 90.0000 + 2.0 19 c= c=2 np 120.0000 90.0000 + 2.0 19 c=1 c=2 np 120.0000 90.0000 + 2.0 19 c=2 c=2 np 120.0000 90.0000 + 1.0 1 c= np c= 114.0000 75.1000 + 2.0 19 c=1 np c= 114.0000 75.1000 + 2.0 19 c=2 np c= 114.0000 75.1000 + 2.0 19 c=1 np c=1 114.0000 75.1000 + 2.0 19 c=1 np c=2 114.0000 75.1000 + 2.0 19 c=2 np c=2 114.0000 75.1000 + 1.0 1 o' c' c= 120.0000 50.0000 + 2.0 19 o' c' c=1 120.0000 50.0000 + 2.0 19 o' c' c=2 120.0000 50.0000 + 1.0 1 c c= c' 120.0000 50.0000 + 2.0 19 c c=1 c' 120.0000 50.0000 + 2.0 19 c c=2 c' 120.0000 50.0000 + 1.0 1 h c= np 120.0000 40.0000 + 2.0 19 h c=1 np 120.0000 40.0000 + 2.0 19 h c=2 np 120.0000 40.0000 + 1.0 1 c np c= 120.0000 50.0000 + 2.0 19 c np c=1 120.0000 50.0000 + 2.0 19 c np c=2 120.0000 50.0000 + 1.0 1 cp np c5 114.0000 75.1000 + 1.0 1 c5 cp np 120.0000 90.0000 + 1.0 1 c5 cp n 120.0000 102.0000 + 1.0 1 f c c 107.8000 99.0000 + 1.0 1 f c h 107.1000 62.0000 + 1.0 1 cl c c 107.8000 85.0000 + 1.0 1 cl c h 107.1000 67.0000 + 1.0 1 br c c 107.8000 96.0000 + 1.0 1 br c h 107.1000 56.0000 + 1.0 1 f cp cp 120.0000 99.0000 + 1.0 1 cl cp cp 120.0000 85.0000 + 1.0 1 br cp cp 120.0000 96.0000 + 1.0 1 si c h 112.3000 34.6000 + 1.0 1 c si c 113.5000 44.4000 + 1.0 1 c si h 109.1000 32.7000 + 1.0 1 h si h 112.0000 31.8000 + 1.0 1 si c si 122.5000 42.2000 + 1.0 1 c si o 117.3000 44.1000 + 1.0 1 o si h 113.4000 33.3000 + 1.0 1 si o si 149.8000 31.1000 + 1.0 1 o si o 113.1000 42.3000 + 1.0 1 si o c 124.1000 56.4000 + 1.3 5 nt nt cp 180.0 50.0 + 1.3 5 nt nt c 180.0 50.0 + 1.3 6 cs c5 c5 112.7000 70.0000 + 1.3 6 cs c5 h 124.0000 30.0000 + 1.3 6 c5 cs h 124.0000 30.0000 + 1.3 6 cs sp cs 92.5670 126.5060 + 1.3 6 sp cs c5 111.0390 88.7595 + 1.3 6 sp cs h 119.9000 30.2723 + 1.3 7 s' c' h 121.6300 40.9360 + 1.3 7 h c' h 117.0200 26.3900 + 1.3 7 c c' c 120.0000 40.0000 + 1.3 7 s' c' c 120.0000 40.0000 + 1.3 8 c5 op c5 120.0000 75.0000 + 3.2 24 oy sy oy 109.4700 00.0000 + 3.2 34 oy py oy 109.4700 00.0000 + 3.2 34 oy vy oy 109.4700 00.0000 + 3.2 35 oy ti4c oy 109.4700 00.0000 + 3.2 35 oy ca2c oy 109.4700 00.0000 + 3.2 36 oy nh4+ oy 109.4700 00.0000 + 3.2 36 oy so4y oy 109.4700 00.0000 + 3.2 36 oy cly- oy 109.4700 00.0000 + 3.2 35 oy sr2c oy 109.4700 00.0000 + 3.2 34 oy ayt oy 109.4700 00.0000 + 3.2 24 oy ay oy 109.4700 00.0000 + 3.1 23 oz sz oz 109.4700 00.0000 + 3.1 23 oz az oz 109.4700 00.0000 + 3.1 23 oz pz oz 109.4700 00.0000 + 3.1 23 oz ga oz 109.4700 00.0000 + 3.1 23 oz ge oz 109.4700 00.0000 + 3.1 23 oz tioc oz 109.4700 00.0000 + 3.1 23 oz titd oz 109.4700 00.0000 + 3.1 23 oz li+ oz 109.4700 00.0000 + 3.2 24 oy nac+ oy 109.4700 00.0000 + 3.1 23 oz na+ oz 109.4700 00.0000 + 3.1 23 oz k+ oz 109.4700 00.0000 + 3.1 23 oz rb+ oz 109.4700 00.0000 + 3.1 23 oz cs+ oz 109.4700 00.0000 + 3.2 24 oy mg2c oy 109.4700 00.0000 + 3.3 25 oy mn4c oy 109.4700 00.0000 + 3.3 25 oy mn3c oy 109.4700 00.0000 + 3.3 25 oy co2c oy 109.4700 00.0000 + 3.3 25 oy ni2c oy 109.4700 00.0000 + 3.3 25 oy lic+ oy 109.4700 00.0000 + 3.1 23 oz mg2+ oz 109.4700 00.0000 + 3.1 23 oz ca2+ oz 109.4700 00.0000 + 3.1 23 oz ba2+ oz 109.4700 00.0000 + 3.1 23 oz cu2+ oz 109.4700 00.0000 + 3.2 24 oy fe2c oy 109.4700 00.0000 + 3.1 26 oz f- oz 109.4700 00.0000 + 3.1 23 oz cl- oz 109.4700 00.0000 + 3.1 23 oz br- oz 109.4700 00.0000 + 3.1 23 oz i- oz 109.4700 00.0000 + 3.1 23 oz so4 oz 109.4700 00.0000 + 3.2 24 oy hocl oy 109.4700 00.0000 + 3.2 27 oy pd2+ oy 109.4700 00.0000 + 3.4 30 o* lioh o* 109.4700 00.0000 + 3.4 30 o* naoh o* 109.4700 00.0000 + 3.4 30 o* koh o* 109.4700 00.0000 + 3.4 30 o* foh o* 109.4700 00.0000 + 3.4 33 o* beoh o* 109.4700 00.0000 + 3.4 30 o* cloh o* 109.4700 00.0000 + 2.1 26 al oz al 149.8000 31.1000 + 2.1 26 oz al oz 113.1000 42.3000 + 2.1 26 oz al h 113.4000 33.3000 + 2.1 26 h al h 112.0000 31.8000 + 2.1 26 o al o 113.1000 42.3000 + 2.1 26 o al h 113.4000 33.3000 + + +#bond-bond cvff + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c o c' 0.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 0.0000 + 1.0 1 c c c 28.5000 + 1.0 1 c c' o' 25.0000 + 1.0 1 h c c' 2.0000 + 1.0 1 c c c' 28.5000 + 1.0 1 c' n hn 2.0000 + 1.0 1 c' n c 25.3000 + 1.0 1 hn n c 2.0000 + 1.0 1 n c c 25.0000 + 1.0 1 n c h 2.0000 + 1.0 1 n c c' 25.0000 + 1.0 1 c c' n 45.9000 + 1.0 1 o' c' n 10.0000 + 1.0 1 c o ho 0.0000 + 1.0 1 o c h 0.0000 + 1.0 1 c c o 25.0000 + 1.0 1 o c o 25.0000 + 1.0 1 hn n hn 10.0000 + 1.0 1 o' c' o 0.0000 + 1.0 1 c c' o 0.0000 + 1.0 1 c' o ho 0.0000 + 1.0 1 h c' o 0.0000 + 1.0 1 h c' o' 25.0000 + 1.0 1 o- c' o- 50.0000 + 1.0 1 c c' o- 50.0000 + 1.0 1 h c' o- 50.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 + 1.0 1 cp cp h -16.0000 + 1.0 1 cp cp cp 45.0000 + 1.0 1 h c cp 0.0000 + 1.0 1 c cp cp 0.0000 + 1.0 1 c c cp 28.5000 + 1.0 1 cp o ho 0.0000 + 1.0 1 o cp cp 50.0000 + 1.0 1 c sh hs 0.0000 + 1.0 1 h c sh 0.0000 + 1.0 1 h c s 0.0000 + 1.0 1 c c sh 2.0000 + 1.0 1 c c s 2.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 + 1.0 1 h c n3 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 + 1.0 1 c c n3 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 + 1.0 1 h cp np 0.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 + 1.0 1 h cp c5 -16.0000 + 1.0 1 cp cp c5 45.0000 + 1.0 1 cp c5 c5 0.0000 + 1.0 1 c5 c5 h -16.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 0.0000 + 1.0 1 c c5 c5 0.0000 + 1.0 1 c c c5 28.5000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 + 1.0 1 cp c5 np 0.0000 + 1.0 1 h c5 np 0.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 + 1.0 1 c c5 np 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 + 1.0 1 np cp n 0.0000 + 1.0 1 cp cp n 0.0000 + 1.0 1 hn n cp 2.0000 + 1.0 1 n3 c c' 25.0000 + 1.0 1 cp c cp 28.5000 + 1.0 1 c o c 0.0000 + 1.0 1 h* o* h* -14.5000 + 1.0 1 p o c 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 80.0000 + 1.0 1 o' p o 40.0000 + 1.0 1 o' p o' 40.0000 + 1.0 1 o- p o- 40.0000 + 1.0 1 o p o- 40.0000 + 1.0 1 h p o- 0.0000 + 1.0 1 c5 np c 0.0000 + 1.0 1 np c o 0.0000 + 1.0 1 np c h 0.0000 + 1.0 1 np c c 0.0000 + 1.0 1 c= c' n 45.9000 + 2.0 19 c=1 c' n 45.9000 + 2.0 19 c=2 c' n 45.9000 + 1.0 1 c' c= c= 28.5000 + 2.0 19 c' c=1 c= 28.5000 + 2.0 19 c' c=2 c= 28.5000 + 2.0 19 c' c= c=1 28.5000 + 2.0 19 c' c=1 c=1 28.5000 + 2.0 19 c' c=2 c=1 28.5000 + 2.0 19 c' c= c=2 28.5000 + 2.0 19 c' c=1 c=2 28.5000 + 2.0 19 c' c=2 c=2 28.5000 + 1.0 1 c c= c= 28.5000 + 2.0 19 c c=1 c= 28.5000 + 2.0 19 c c=2 c= 28.5000 + 2.0 19 c c= c=1 28.5000 + 2.0 19 c c=1 c=1 28.5000 + 2.0 19 c c=2 c=1 28.5000 + 2.0 19 c c= c=2 28.5000 + 2.0 19 c c=1 c=2 28.5000 + 2.0 19 c c=2 c=2 28.5000 + 1.0 1 c c= h 0.0000 + 2.0 19 c c=1 h 0.0000 + 2.0 19 c c=2 h 0.0000 + 1.0 1 c= c c= 28.5000 + 2.0 19 c=1 c c= 28.5000 + 2.0 19 c=2 c c= 28.5000 + 2.0 19 c=1 c c=1 28.5000 + 2.0 19 c=1 c c=2 28.5000 + 2.0 19 c=2 c c=2 28.5000 + 1.0 1 c' c c= 28.5000 + 2.0 19 c' c c=1 28.5000 + 2.0 19 c' c c=2 28.5000 + 1.0 1 h c c= 0.0000 + 2.0 19 h c c=1 0.0000 + 2.0 19 h c c=2 0.0000 + 1.0 1 c= c= h 0.0000 + 2.0 19 c=1 c= h 0.0000 + 2.0 19 c=2 c= h 0.0000 + 2.0 19 c= c=1 h 0.0000 + 2.0 19 c=1 c=1 h 0.0000 + 2.0 19 c=2 c=1 h 0.0000 + 2.0 19 c= c=2 h 0.0000 + 2.0 19 c=1 c=2 h 0.0000 + 2.0 19 c=2 c=2 h 0.0000 + 1.0 1 c= c= np 0.0000 + 2.0 19 c=1 c= np 0.0000 + 2.0 19 c=2 c= np 0.0000 + 2.0 19 c= c=1 np 0.0000 + 2.0 19 c=1 c=1 np 0.0000 + 2.0 19 c=2 c=1 np 0.0000 + 2.0 19 c= c=2 np 0.0000 + 2.0 19 c=1 c=2 np 0.0000 + 2.0 19 c=2 c=2 np 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 + 2.0 19 c=2 np c= 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 + 2.0 19 o' c' c=1 0.0000 + 2.0 19 o' c' c=2 0.0000 + 1.0 1 c c= c' 0.0000 + 2.0 19 c c=1 c' 0.0000 + 2.0 19 c c=2 c' 0.0000 + 1.0 1 h c= np 0.0000 + 2.0 19 h c=1 np 0.0000 + 2.0 19 h c=2 np 0.0000 + 1.0 1 c np c= 0.0000 + 2.0 19 c np c=1 0.0000 + 2.0 19 c np c=2 0.0000 + 1.0 1 cp np c5 0.0000 + 1.0 1 c5 cp np 0.0000 + 1.0 1 c5 cp n 0.0000 + 1.0 1 f c c 0.0000 + 1.0 1 f c h 0.0000 + 1.0 1 cl c c 0.0000 + 1.0 1 cl c h 0.0000 + 1.0 1 br c c 0.0000 + 1.0 1 br c h 0.0000 + 1.0 1 f cp cp 0.0000 + 1.0 1 cl cp cp 0.0000 + 1.0 1 br cp cp 0.0000 + 1.0 1 si c h 23.8000 + 1.0 1 c si c 12.2000 + 1.0 1 c si h 6.7000 + 1.0 1 h si h 17.4000 + 1.0 1 si c si 12.2000 + 1.0 1 c si o 42.0000 + 1.0 1 o si h 27.9000 + 1.0 1 si o si 71.3000 + 1.0 1 o si o 71.3000 + 1.0 1 si o c 77.1000 + 1.3 6 cs c5 c5 0.0000 + 1.3 6 cs c5 h -16.0000 + 1.3 6 c5 cs h -16.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 + 1.3 6 sp cs h 0.0000 +! 1.0 1 $$ C$4 $$ 0.0000 +! 1.0 1 $$ C$3 $$ 0.0000 +! 1.0 1 $$ C$2 $$ 0.0000 +! 1.0 1 $$ O$2 $$ 0.0000 +! 1.0 1 $$ N$4 $$ 0.0000 +! 1.0 1 $$ N$3 $$ 0.0000 +! 1.0 1 $$ N$2 $$ 0.0000 +! 1.0 1 $$ S$2 $$ 0.0000 +! 1.0 1 $$ P$4 $$ 0.0000 +! 1.0 1 O$$ N$3 O$$ 0.0000 +! 1.0 1 C$$ S$2 H$$ 0.0000 +! 1.0 1 C$$ S$2 C$$ 0.0000 +! 1.0 1 C$$ S$2 S$$ 0.0000 + +#bond-angle cvff + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c o c' 57.0000 57.0000 + 1.0 1 h c h 0.0000 + 1.0 1 h c c 12.6000 38.4000 + 1.0 1 c c c 60.2000 + 1.0 1 c c' o' 30.0000 2.0000 + 1.0 1 h c c' 2.0000 38.4000 + 1.0 1 c c c' 60.2000 60.2000 + 1.0 1 c' n hn 23.3000 2.0000 + 1.0 1 c' n c 30.0000 31.5000 + 1.0 1 hn n c 2.0000 23.3000 + 1.0 1 n c c 35.0000 35.0000 + 1.0 1 n c h 40.0000 2.0000 + 1.0 1 n c c' 35.0000 35.0000 + 1.0 1 c c' n 31.5000 2.0000 + 1.0 1 o' c' n 2.0000 2.0000 + 1.0 1 c o ho 57.0000 0.0000 + 1.0 1 o c h 64.4000 0.0000 + 1.0 1 c c o 0.0000 0.0000 + 1.0 1 o c o 0.0000 + 1.0 1 hn n hn 2.0000 + 1.0 1 o' c' o 0.0000 0.0000 + 1.0 1 c c' o 0.0000 0.0000 + 1.0 1 c' o ho 0.0000 0.0000 + 1.0 1 h c' o 0.0000 0.0000 + 1.0 1 h c' o' 2.0000 30.0000 + 1.0 1 o- c' o- 0.0000 + 1.0 1 c c' o- 0.0000 30.0000 + 1.0 1 h c' o- 0.0000 30.0000 + 1.0 1 c n c 50.0000 + 1.0 1 h c' n 0.0000 0.0000 + 1.0 1 cp cp h 50.0000 0.0000 + 1.0 1 cp cp cp -50.0000 + 1.0 1 h c cp 12.6000 38.4000 + 1.0 1 c cp cp -50.0000 -50.0000 + 1.0 1 c c cp 60.2000 60.2000 + 1.0 1 cp o ho 0.0000 0.0000 + 1.0 1 o cp cp 0.0000 0.0000 + 1.0 1 c sh hs 0.0000 0.0000 + 1.0 1 h c sh 0.0000 0.0000 + 1.0 1 h c s 0.0000 0.0000 + 1.0 1 c c sh 50.0000 50.0000 + 1.0 1 c c s 50.0000 50.0000 + 1.0 1 c s c 0.0000 + 1.0 1 c s s 0.0000 0.0000 + 1.0 1 h c n3 0.0000 0.0000 + 1.0 1 hn n3 hn 0.0000 + 1.0 1 c n3 c 0.0000 + 1.0 1 c n3 hn 0.0000 0.0000 + 1.0 1 c c n3 0.0000 0.0000 + 1.0 1 np cp np 0.0000 + 1.0 1 cp cp np 0.0000 0.0000 + 1.0 1 h cp np 0.0000 50.0000 + 1.0 1 cp np cp 0.0000 + 1.0 1 cp np hn 0.0000 0.0000 + 1.0 1 h cp c5 0.0000 50.0000 + 1.0 1 cp cp c5 -50.0000 -50.0000 + 1.0 1 cp c5 c5 0.0000 0.0000 + 1.0 1 c5 c5 h 50.0000 0.0000 + 1.0 1 c5 c5 c5 0.0000 + 1.0 1 h c c5 12.6000 38.4000 + 1.0 1 c c5 c5 -50.0000 -50.0000 + 1.0 1 c c c5 60.2000 60.2000 + 1.0 1 np c5 np 0.0000 + 1.0 1 c5 c5 np 0.0000 0.0000 + 1.0 1 cp c5 np 0.0000 0.0000 + 1.0 1 h c5 np 0.0000 50.0000 + 1.0 1 c5 np c5 0.0000 + 1.0 1 c5 np hn 0.0000 0.0000 + 1.0 1 c c5 np 0.0000 0.0000 + 1.0 1 n c' n 0.0000 + 1.0 1 cp o c 0.0000 0.0000 + 1.0 1 np cp n 0.0000 0.0000 + 1.0 1 cp cp n 0.0000 0.0000 + 1.0 1 hn n cp 2.0000 23.3000 + 1.0 1 n3 c c' 35.0000 35.0000 + 1.0 1 cp c cp 60.2000 + 1.0 1 c o c 57.0000 + 1.0 1 h* o* h* 31.3000 + 1.0 1 p o c 0.0000 0.0000 + 1.0 1 p o p 0.0000 + 1.0 1 o p o 0.0000 + 1.0 1 o' p o 0.0000 0.0000 + 1.0 1 o' p o' 0.0000 + 1.0 1 o- p o- 0.0000 + 1.0 1 o p o- 0.0000 0.0000 + 1.0 1 h p o- 0.0000 60.0000 + 1.0 1 c5 np c 0.0000 0.0000 + 1.0 1 np c o 0.0000 0.0000 + 1.0 1 np c h 0.0000 0.0000 + 1.0 1 np c c 0.0000 0.0000 + 1.0 1 c= c' n 31.5000 2.0000 + 2.0 19 c=1 c' n 31.5000 2.0000 + 2.0 19 c=2 c' n 31.5000 2.0000 + 1.0 1 c' c= c= 60.2000 60.2000 + 2.0 19 c' c=1 c= 60.2000 60.2000 + 2.0 19 c' c=2 c= 60.2000 60.2000 + 2.0 19 c' c= c=1 60.2000 60.2000 + 2.0 19 c' c=1 c=1 60.2000 60.2000 + 2.0 19 c' c=2 c=1 60.2000 60.2000 + 2.0 19 c' c= c=2 60.2000 60.2000 + 2.0 19 c' c=1 c=2 60.2000 60.2000 + 2.0 19 c' c=2 c=2 60.2000 60.2000 + 1.0 1 c c= c= 60.2000 60.2000 + 2.0 19 c c=1 c= 60.2000 60.2000 + 2.0 19 c c=2 c= 60.2000 60.2000 + 2.0 19 c c= c=1 60.2000 60.2000 + 2.0 19 c c=1 c=1 60.2000 60.2000 + 2.0 19 c c=2 c=1 60.2000 60.2000 + 2.0 19 c c= c=2 60.2000 60.2000 + 2.0 19 c c=1 c=2 60.2000 60.2000 + 2.0 19 c c=2 c=2 60.2000 60.2000 + 1.0 1 c c= h 0.0000 38.4000 + 2.0 19 c c=1 h 0.0000 38.4000 + 2.0 19 c c=2 h 0.0000 38.4000 + 1.0 1 c= c c= 60.2000 + 2.0 19 c=1 c c= 60.2000 60.2000 + 2.0 19 c=2 c c= 60.2000 60.2000 + 2.0 19 c=1 c c=1 60.2000 + 2.0 19 c=1 c c=2 60.2000 60.2000 + 2.0 19 c=2 c c=2 60.2000 + 1.0 1 c' c c= 60.2000 60.2000 + 2.0 19 c' c c=1 60.2000 60.2000 + 2.0 19 c' c c=2 60.2000 60.2000 + 1.0 1 h c c= 12.6000 38.4000 + 2.0 19 h c c=1 12.6000 38.4000 + 2.0 19 h c c=2 12.6000 38.4000 + 1.0 1 c= c= h 38.4000 0.0000 + 2.0 19 c=1 c= h 38.4000 0.0000 + 2.0 19 c=2 c= h 38.4000 0.0000 + 2.0 19 c= c=1 h 38.4000 0.0000 + 2.0 19 c=1 c=1 h 38.4000 0.0000 + 2.0 19 c=2 c=1 h 38.4000 0.0000 + 2.0 19 c= c=2 h 38.4000 0.0000 + 2.0 19 c=1 c=2 h 38.4000 0.0000 + 2.0 19 c=2 c=2 h 38.4000 0.0000 + 2.0 19 c= c= np 0.0000 0.0000 + 2.0 19 c=1 c= np 0.0000 0.0000 + 2.0 19 c=2 c= np 0.0000 0.0000 + 2.0 19 c= c=1 np 0.0000 0.0000 + 2.0 19 c=1 c=1 np 0.0000 0.0000 + 2.0 19 c=2 c=1 np 0.0000 0.0000 + 1.0 1 c= c=2 np 0.0000 0.0000 + 2.0 19 c=1 c=2 np 0.0000 0.0000 + 2.0 19 c=2 c=2 np 0.0000 0.0000 + 1.0 1 c= np c= 0.0000 + 2.0 19 c=1 np c= 0.0000 0.0000 + 2.0 19 c=2 np c= 0.0000 0.0000 + 2.0 19 c=1 np c=1 0.0000 + 2.0 19 c=1 np c=2 0.0000 0.0000 + 2.0 19 c=2 np c=2 0.0000 + 1.0 1 o' c' c= 0.0000 0.0000 + 2.0 19 o' c' c=1 0.0000 0.0000 + 2.0 19 o' c' c=2 0.0000 0.0000 + 1.0 1 c c= c' 0.0000 0.0000 + 2.0 19 c c=1 c' 0.0000 0.0000 + 2.0 19 c c=2 c' 0.0000 0.0000 + 1.0 1 h c= np 0.0000 50.0000 + 2.0 19 h c=1 np 0.0000 50.0000 + 2.0 19 h c=2 np 0.0000 50.0000 + 1.0 1 c np c= 0.0000 0.0000 + 2.0 19 c np c=1 0.0000 0.0000 + 2.0 19 c np c=2 0.0000 0.0000 + 1.0 1 cp np c5 0.0000 0.0000 + 1.0 1 c5 cp np 0.0000 0.0000 + 1.0 1 c5 cp n 0.0000 0.0000 + 1.0 1 f c c 0.0000 0.0000 + 1.0 1 f c h 0.0000 0.0000 + 1.0 1 cl c c 0.0000 0.0000 + 1.0 1 cl c h 0.0000 0.0000 + 1.0 1 br c c 0.0000 0.0000 + 1.0 1 br c h 0.0000 0.0000 + 1.0 1 f cp cp 0.0000 0.0000 + 1.0 1 cl cp cp 0.0000 0.0000 + 1.0 1 br cp cp 0.0000 0.0000 + 1.0 1 si c h 24.5000 16.2000 + 1.0 1 c si c 1.3000 + 1.0 1 c si h 1.9000 -4.1000 + 1.0 1 h si h 4.2000 + 1.0 1 si c si 20.0000 + 1.0 1 c si o -19.0000 45.0000 + 1.0 1 o si h 0.0000 -6.4000 + 1.0 1 si o si 19.0000 + 1.0 1 o si o 11.0000 + 1.0 1 si o c 80.0000 62.0000 + 1.3 6 cs c5 c5 0.0000 0.0000 + 1.3 6 cs c5 h 50.0000 0.0000 + 1.3 6 c5 cs h 50.0000 0.0000 + 1.3 6 cs sp cs 0.0000 + 1.3 6 sp cs c5 0.0000 0.0000 + 1.3 6 sp cs h 0.0000 0.0000 +! 1.0 1 $$ C$4 $$ 0.0000 +! 1.0 1 $$ C$3 $$ 0.0000 +! 1.0 1 $$ C$2 $$ 0.0000 +! 1.0 1 $$ O$2 $$ 0.0000 +! 1.0 1 $$ N$4 $$ 0.0000 +! 1.0 1 $$ N$3 $$ 0.0000 +! 1.0 1 $$ N$2 $$ 0.0000 +! 1.0 1 $$ S$2 $$ 0.0000 +! 1.0 1 $$ P$4 $$ 0.0000 +! 1.0 1 O$$ N$3 O$$ 0.0000 +! 1.0 1 C$$ S$2 H$$ 0.0000 0.0000 +! 1.0 1 C$$ S$2 C$$ 0.0000 +! 1.0 1 C$$ S$2 S$$ 0.0000 0.0000 + +#torsion_1 cvff + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 3.1 23 * cl- mg2+ * 00.0000 2 000.0000 + 3.2 24 * sy oy * 00.0000 2 000.0000 + 3.2 34 * py oy * 00.0000 2 000.0000 + 3.2 34 * vy oy * 00.0000 2 000.0000 + 3.2 35 * ti4c oy * 00.0000 2 000.0000 + 3.2 35 * ca2c oy * 00.0000 2 000.0000 + 3.2 36 * nh4+ oy * 00.0000 2 000.0000 + 3.2 36 * so4y oy * 00.0000 2 000.0000 + 3.2 36 * cly- oy * 00.0000 2 000.0000 + 3.2 35 * sr2c oy * 00.0000 2 000.0000 + 3.2 34 * ayt oy * 00.0000 2 000.0000 + 3.2 24 * ay oy * 00.0000 2 000.0000 + 3.1 23 * sz oz * 00.0000 2 000.0000 + 3.1 23 * az oz * 00.0000 2 000.0000 + 3.1 23 * pz oz * 00.0000 2 000.0000 + 3.1 23 * ga oz * 00.0000 2 000.0000 + 3.1 23 * ge oz * 00.0000 2 000.0000 + 3.1 23 * tioc oz * 00.0000 2 000.0000 + 3.1 23 * titd oz * 00.0000 2 000.0000 + 3.1 23 * li+ oz * 00.0000 2 000.0000 + 3.2 24 * nac+ oy * 00.0000 2 000.0000 + 3.1 23 * na+ oz * 00.0000 2 000.0000 + 3.1 23 * k+ oz * 00.0000 2 000.0000 + 3.1 23 * rb+ oz * 00.0000 2 000.0000 + 3.1 23 * cs+ oz * 00.0000 2 000.0000 + 3.2 24 * mg2c oy * 00.0000 2 000.0000 + 3.3 25 * mn4c oy * 00.0000 2 000.0000 + 3.3 25 * mn3c oy * 00.0000 2 000.0000 + 3.3 25 * co2c oy * 00.0000 2 000.0000 + 3.3 25 * ni2c oy * 00.0000 2 000.0000 + 3.3 25 * lic+ oy * 00.0000 2 000.0000 + 3.1 23 * mg2+ oz * 00.0000 2 000.0000 + 3.1 23 * ca2+ oz * 00.0000 2 000.0000 + 3.1 23 * ba2+ oz * 00.0000 2 000.0000 + 3.1 23 * cu2+ oz * 00.0000 2 000.0000 + 3.2 24 * fe2c oy * 00.0000 2 000.0000 + 3.1 26 * f- oz * 00.0000 2 000.0000 + 3.1 23 * cl- oz * 00.0000 2 000.0000 + 3.1 23 * br- oz * 00.0000 2 000.0000 + 3.1 23 * i- oz * 00.0000 2 000.0000 + 3.1 23 * so4 oz * 00.0000 2 000.0000 + 3.2 24 * hocl oy * 00.0000 2 000.0000 + 3.2 27 * pd2+ oy * 00.0000 2 000.0000 + 3.4 30 * lioh o* * 00.0000 2 000.0000 + 3.4 30 * naoh o* * 00.0000 2 000.0000 + 3.4 30 * koh o* * 00.0000 2 000.0000 + 3.4 30 * foh o* * 00.0000 2 000.0000 + 3.4 30 * cloh o* * 00.0000 2 000.0000 + 3.4 33 * beoh o* * 00.0000 2 000.0000 + 3.0 22 * cp no * 10.0000 2 180.0000 + 1.0 1 * cp c' * 10.0000 2 180.0000 + 1.0 1 * c c * 1.4225 3 0.0000 + 1.0 1 * c c' * 0.0000 0 0.0000 + 1.0 1 * c n * 0.0000 0 0.0000 + 1.0 1 * c o * 0.3900 3 0.0000 + 1.0 1 * c of * 0.3900 3 0.0000 + 1.0 1 * c' n2 * 6.0000 2 180.0000 + 1.0 1 * cr n2 * 13.6000 2 180.0000 + 1.0 1 * n cr * 13.6000 2 180.0000 + 1.0 1 * c' o * 4.5000 2 180.0000 + 1.0 1 * cp cp * 12.0000 2 180.0000 + 1.0 1 * cp c * 0.0000 2 0.0000 + 1.9 17 cp cp c cp 0.6750 4 0.0000 + 1.0 1 * ct ct * 0.0000 0 0.0000 + 1.0 1 * c ct * 0.0000 0 0.0000 + 1.0 1 * c' ct * 0.0000 0 0.0000 + 1.0 1 * o ct * 0.0000 0 0.0000 + 1.0 1 * n ct * 0.0000 0 0.0000 + 1.0 1 * s ct * 0.0000 0 0.0000 + 1.0 1 * cp ct * 0.0000 0 0.0000 + 1.0 1 * ct nt * 0.0000 0 0.0000 + 1.3 5 * c nt * 0.0000 0 0.0000 + 1.3 5 * c' nt * 0.0000 0 0.0000 + 1.3 5 * o nt * 0.0000 0 0.0000 + 1.3 5 * n nt * 0.0000 0 0.0000 + 1.3 5 * s nt * 0.0000 0 0.0000 + 1.3 5 * cp nt * 0.0000 0 0.0000 + 1.0 1 * cp o * 1.5000 2 180.0000 + 1.9 16 cp cp o c 1.8000 2 180.0000 + 1.0 1 * cp of * 3.5000 2 180.0000 + 1.0 1 * c sh * 0.4200 3 0.0000 + 1.0 1 * c s * 0.4200 3 0.0000 + 1.0 1 * s s * 5.5000 2 0.0000 + 1.0 1 * n3 c * 0.8000 3 0.0000 + 1.0 1 * n2 c * 0.0000 0 0.0000 + 1.0 1 * cp np * 4.0000 2 180.0000 + 1.0 1 * cp n2 * 10.0000 2 180.0000 + 1.0 1 * cp n * 10.0000 2 180.0000 + 1.0 1 * p o * 0.7500 3 0.0000 + 1.0 1 * c= np * 4.0000 2 180.0000 + 2.0 19 * c=1 np * 4.0000 2 180.0000 + 2.0 19 * c=2 np * 4.0000 2 180.0000 + 1.0 1 * c= c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c= * 16.3000 2 180.0000 + 2.0 19 * c=2 c= * 16.3000 2 180.0000 + 2.0 19 * c=1 c=1 * 16.3000 2 180.0000 + 2.0 19 * c=1 c=2 * 16.3000 2 180.0000 + 2.0 19 * c=2 c=2 * 16.3000 2 180.0000 + 1.0 1 * c= c * 1.2660 3 0.0000 + 2.0 19 * c=1 c * 1.2660 3 0.0000 + 2.0 19 * c=2 c * 1.2660 3 0.0000 + 1.0 1 * np c * 0.0000 0 0.0000 + 1.0 1 * c' c= * 1.8000 2 180.0000 + 2.0 19 * c' c=1 * 1.8000 2 180.0000 + 2.0 19 * c' c=2 * 1.8000 2 180.0000 + 1.3 6 * cs cp * 6.0000 2 180.0000 + 1.3 6 cs sp cs cp 12.0000 2 180.0000 + 1.3 6 cs sp cs h 3.9316 2 180.0000 + 1.3 6 sp cs cp cp 6.4517 2 180.0000 + 1.3 6 sp cs cp h 2.0000 2 180.0000 + 1.0 1 c c' n c 3.2000 2 180.0000 + 1.0 1 c c' n hn 1.2000 2 180.0000 + 1.0 1 o' c' n c 3.8000 2 180.0000 + 1.0 1 o' c' n hn 1.8000 2 180.0000 + 1.0 1 h c' n c 3.2000 2 180.0000 + 1.0 1 h c si c 0.4000 3 0.0000 + 1.0 1 h c si h 0.2800 3 0.0000 + 1.0 1 c si c si -1.7000 3 0.0000 + 1.0 1 h si c si 1.0000 3 0.0000 + 1.0 1 h c si o -0.1000 3 0.0000 + 1.0 1 c si o si 0.4000 3 0.0000 + 1.0 1 h si o si 1.0000 3 0.0000 + 1.0 1 si o si o 0.3000 3 0.0000 + 1.0 1 o si o c 0.1000 3 0.0000 + 1.0 1 h si o c -0.1000 3 0.0000 + 1.0 1 si o c h 0.7000 3 0.0000 +! 1.6 12 $$ N$3 C$3 O$3 0.0000 0 0.0000 +! 1.0 1 $$ C$1 C$1 $$ 1.4225 3 0.0000 +! 1.0 1 $$ C$2 C$2 $$ 12.0000 2 180.0000 +! 1.0 1 $$ C$3 C$3 $$ 16.3000 2 180.0000 +! 1.0 1 $$ C$5 C$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 C$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 O$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ C$1 N$1 $$ 0.3000 3 0.0000 +! 1.0 1 $$ C$2 N$2 $$ 4.0000 2 180.0000 +! 1.0 1 $$ C$3 N$3 $$ 16.3000 2 180.0000 +! 1.0 1 $$ C$5 N$5 $$ 0.0000 2 180.0000 +! 1.0 1 $$ C$1 S$1 $$ 0.4200 3 0.0000 +! 1.0 1 $$ S$1 S$1 $$ 5.5000 2 0.0000 +! 1.0 1 $$ O$1 O$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ O$1 N$1 $$ 0.3900 3 0.0000 +! 1.0 1 $$ O$1 P$1 $$ 0.7500 2 180.0000 +! 1.0 1 $$ N$1 N$1 $$ 0.3000 3 0.0000 + +#angle-angle-torsion_1 cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 * c c * -10.5000 + 1.0 1 * c c' * 0.0000 + 1.0 1 * c n * 0.0000 + 1.0 1 * c o * 0.0000 + 1.0 1 * c of * 0.0000 + 1.0 1 * c' n2 * 0.0000 + 1.0 1 * cr n2 * 0.0000 + 1.0 1 * n cr * 0.0000 + 1.0 1 * c' o * 0.0000 + 1.0 1 * cp cp * -8.5000 + 1.0 1 * cp c * 0.0000 + 1.0 1 * ct ct * 0.0000 + 1.0 1 * c ct * 0.0000 + 1.0 1 * c' ct * 0.0000 + 1.0 1 * o ct * 0.0000 + 1.0 1 * n ct * 0.0000 + 1.0 1 * s ct * 0.0000 + 1.0 1 * cp ct * 0.0000 + 1.0 1 * ct nt * 0.0000 + 1.0 1 * cp o * 0.0000 + 1.0 1 * cp of * 0.0000 + 1.0 1 * c sh * -10.5000 + 1.0 1 * c s * -10.5000 + 1.0 1 * s s * 0.0000 + 1.0 1 * n3 c * -10.5000 + 1.0 1 * n2 c * 0.0000 + 1.0 1 * cp np * 0.0000 + 1.0 1 * cp n2 * 0.0000 + 1.0 1 * cp n * 0.0000 + 1.0 1 * cp c' * 0.0000 + 1.0 1 * p o * 0.0000 + 1.0 1 * c= np * 0.0000 + 2.0 19 * c=1 np * 0.0000 + 2.0 19 * c=2 np * 0.0000 + 1.0 1 * c= c= * 0.0000 + 2.0 19 * c=1 c= * 0.0000 + 2.0 19 * c=2 c= * 0.0000 + 2.0 19 * c=1 c=1 * 0.0000 + 2.0 19 * c=1 c=2 * 0.0000 + 2.0 19 * c=2 c=2 * 0.0000 + 1.0 1 * c= c * 0.0000 + 2.0 19 * c=1 c * 0.0000 + 2.0 19 * c=2 c * 0.0000 + 1.0 1 * np c * 0.0000 + 1.0 1 * c' c= * 0.0000 + 2.0 19 * c' c=1 * 0.0000 + 2.0 19 * c' c=2 * 0.0000 + 1.3 6 * cs cp * -8.5000 + 1.3 6 cs sp cs cp -8.5000 + 1.3 6 cs sp cs h -8.5000 + 1.3 6 sp cs cp cp -8.5000 + 1.3 6 sp cs cp h -8.5000 + 1.0 1 c c' n c -8.0000 + 1.0 1 c c' n hn -12.0000 + 1.0 1 o' c' n c -8.0000 + 1.0 1 o' c' n hn -12.0000 + 1.0 1 h c' n c -8.0000 + 1.0 1 h c si c 0.0000 + 1.0 1 h c si h 0.0000 + 1.0 1 c si c si 0.0000 + 1.0 1 h si c si 0.0000 + 1.0 1 h c si o 0.0000 + 1.0 1 c si o si 0.0000 + 1.0 1 h si o si 0.0000 + 1.0 1 si o si o 0.0000 + 1.0 1 o si o c 0.0000 + 1.0 1 h si o c 0.0000 + 1.0 1 si o c h 0.0000 + +#out_of_plane cvff + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 3.0 22 c' cp cp cp 10.0000 2 180.0000 + 3.0 22 cp c' o' o' 10.0000 2 180.0000 + 3.0 22 cp no o' o' 10.0000 2 180.0000 + 3.0 22 cp cp cp no 10.0000 2 180.0000 + 1.0 1 c c' n o' 10.0000 2 180.0000 + 1.0 1 c' n c hn 0.0500 2 180.0000 + 1.0 1 c c' n2 o' 10.0000 2 180.0000 + 1.0 1 h c' n2 o' 10.0000 2 180.0000 + 1.0 1 hn n2 c' hn 0.0500 2 180.0000 + 1.0 1 c c' o' o' 11.6000 2 180.0000 + 1.0 1 h c' o' o' 11.6000 2 180.0000 + 1.0 1 c' n c c 0.0500 2 180.0000 + 1.0 1 h c' o' n 0.0500 2 180.0000 + 1.0 1 cp cp cp h 0.3700 2 180.0000 + 1.0 1 cp cp cp c 0.3700 2 180.0000 + 1.0 1 cp cp cp cp 0.3700 2 180.0000 + 1.0 1 cp cp cp o' 0.0000 2 180.0000 + 1.0 1 cp cp h np 0.3700 2 180.0000 + 1.0 1 h cp np np 0.3700 2 180.0000 + 1.0 1 cp cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp np np 0.3700 2 180.0000 + 1.0 1 cp n2 hn hn 0.0000 2 180.0000 + 1.0 1 n c' n2 n2 10.0000 2 180.0000 + 1.0 1 hn np cp cp 0.3700 2 180.0000 + 1.0 1 c cp cp np 0.3700 2 180.0000 + 1.0 1 n2 cp cp np 0.3700 2 180.0000 + 1.0 1 c= c' n2 o' 10.0000 2 180.0000 + 1.0 1 c c= c' c= 11.1000 2 180.0000 + 1.0 1 h c= np c= 11.1000 2 180.0000 + 1.0 1 h c= c c= 11.1000 2 180.0000 + 1.0 1 c np cp cp 0.3700 2 180.0000 + 1.0 1 cp cp np np 0.3700 2 180.0000 + 1.3 6 sp cs cp h 2.9998 2 180.0000 + 1.3 6 cp cp cs h 0.3700 2 180.0000 + 1.3 7 h c' s' h 7.5300 2 180.0000 + 1.3 7 c c' c s' 7.5300 2 180.0000 + +#out_of_plane-out_of_plane cvff + +> E = Koo * Chi * Chi' + +!Ver Ref I J K L Koo +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c' n o' 0.0100 + 1.0 1 c' n c hn 0.0100 + 1.0 1 c c' n2 o' 0.0100 + 1.0 1 h c' n2 o' 0.0100 + 1.0 1 hn n2 c' hn 0.0100 + 1.0 1 c c' o' o' 0.0000 + 1.0 1 h c' o' o' 0.0000 + 1.0 1 c' n c c 0.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp c 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp o' 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 n2 cp np np 0.0000 + 1.0 1 cp n2 hn hn 0.0000 + 1.0 1 n c' n2 n2 0.0100 + 1.0 1 hn np cp cp 0.0000 + 1.0 1 c cp cp np 0.0000 + 1.0 1 n2 cp cp np 0.0000 + 1.0 1 c= c' n2 o' 0.0100 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 c np cp cp 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.3 6 sp cs cp h 0.0000 + 1.3 6 cp cp cs h 0.0000 + +#angle-angle cvff + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c c c c -7.9000 + 1.0 1 h c h h 0.0000 + 1.0 1 h c h c 0.0000 + 1.0 1 h c c h -7.9000 + 1.0 1 h c c c -7.9000 + 1.0 1 c c h c 0.0000 + 1.0 1 h c h c' 0.0000 + 1.0 1 h c c' h -7.5000 + 1.0 1 c' n hn c 0.0000 + 1.0 1 c' n c hn -7.5000 + 1.0 1 c n c' hn 0.0000 + 1.0 1 c c n h -7.9000 + 1.0 1 c c h n -7.9000 + 1.0 1 h c c n -7.9000 + 1.0 1 c c c' h -7.9000 + 1.0 1 c c h c' 0.0000 + 1.0 1 c' c c h -7.9000 + 1.0 1 n c h c' -7.9000 + 1.0 1 n c c' h -7.9000 + 1.0 1 c' c n h -7.9000 + 1.0 1 n c c c' -7.9000 + 1.0 1 n c c' c -7.9000 + 1.0 1 c c n c' -7.9000 + 1.0 1 c c' o' n 0.0000 + 1.0 1 c c' n o' -7.5000 + 1.0 1 n c' c o' 0.0000 + 1.0 1 h c n h -7.5000 + 1.0 1 h c h n 0.0000 + 1.0 1 h c o h 0.0000 + 1.0 1 h c h o 0.0000 + 1.0 1 h c c o 0.0000 + 1.0 1 h c o c 0.0000 + 1.0 1 c c h o 0.0000 + 1.0 1 c c c o 0.0000 + 1.0 1 c c o c 0.0000 + 1.0 1 hn n c' hn 0.0000 + 1.0 1 hn n hn c' 0.0000 + 1.0 1 c c' o' o 0.0000 + 1.0 1 c c' o o' 0.0000 + 1.0 1 o c' c o' 0.0000 + 1.0 1 o' c' h o 0.0000 + 1.0 1 h c' o' o 0.0000 + 1.0 1 h c' o o' 0.0000 + 1.0 1 h c' o- o- 0.0000 + 1.0 1 o- c' h o- 0.0000 + 1.0 1 c c' o- o- 0.0000 + 1.0 1 o- c' c o- 0.0000 + 1.0 1 c' n c c 10.0000 + 1.0 1 c n c' c 10.0000 + 1.0 1 h c' o' n 0.0000 + 1.0 1 o' c' n h 0.0000 + 1.0 1 o' c' h n 0.0000 + 1.0 1 cp cp h cp 14.0000 + 1.0 1 cp cp cp h 10.0000 + 1.0 1 cp c h h 0.0000 + 1.0 1 h c cp h -7.9000 + 1.0 1 cp cp c cp 0.0000 + 1.0 1 c cp cp cp 0.0000 + 1.0 1 cp c c h -7.9000 + 1.0 1 h c cp c -7.9000 + 1.0 1 cp c h c 0.0000 + 1.0 1 cp cp cp o 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 h c s h -10.0000 + 1.0 1 h c sh h -10.0000 + 1.0 1 s c h h 0.0000 + 1.0 1 sh c h h 0.0000 + 1.0 1 h c s c 0.0000 + 1.0 1 h c sh c 0.0000 + 1.0 1 c c h s 0.0000 + 1.0 1 c c h sh 0.0000 + 1.0 1 h c c s 0.0000 + 1.0 1 h c c sh 0.0000 + 1.0 1 c c h n3 0.0000 + 1.0 1 hn n3 hn hn 0.0000 + 1.0 1 c c n3 h 0.0000 + 1.0 1 h c c n3 0.0000 + 1.0 1 h c h n3 0.0000 + 1.0 1 h c n3 h 0.0000 + 1.0 1 c n3 c hn 0.0000 + 1.0 1 c n3 hn c 0.0000 + 1.0 1 c n hn hn 0.0000 + 1.0 1 hn n c hn 0.0000 + 1.0 1 c n3 hn hn 0.0000 + 1.0 1 hn n3 c hn 0.0000 + 1.0 1 c n3 c c 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp np cp 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp np h 0.0000 + 1.0 1 cp np hn cp 0.0000 + 1.0 1 cp np cp hn 0.0000 + 1.0 1 cp cp h c5 0.0000 + 1.0 1 h cp cp c5 0.0000 + 1.0 1 h cp c5 cp 0.0000 + 1.0 1 c5 c5 c5 cp 0.0000 + 1.0 1 c5 c5 cp c5 0.0000 + 1.0 1 np c5 cp c5 0.0000 + 1.0 1 cp c5 np c5 0.0000 + 1.0 1 cp c5 c5 np 0.0000 + 1.0 1 hn np c5 c5 0.0000 + 1.0 1 c5 np hn c5 0.0000 + 1.0 1 h c5 np c5 0.0000 + 1.0 1 np c5 h c5 0.0000 + 1.0 1 h c5 c5 np 0.0000 + 1.0 1 h c5 c5 c5 0.0000 + 1.0 1 c5 c5 h c5 0.0000 + 1.0 1 h c c c5 0.0000 + 1.0 1 h c c5 c 0.0000 + 1.0 1 c c h c5 0.0000 + 1.0 1 h c c5 h 0.0000 + 1.0 1 h c h c5 0.0000 + 1.0 1 c5 c5 c c5 0.0000 + 1.0 1 c c5 c5 c5 0.0000 + 1.0 1 np c5 c c5 0.0000 + 1.0 1 c c5 np c5 0.0000 + 1.0 1 c c5 c5 np 0.0000 + 1.0 1 h c5 np np 0.0000 + 1.0 1 np c5 h np 0.0000 + 1.0 1 n c' n n 0.0000 + 1.0 1 np cp np n 0.0000 + 1.0 1 np cp n np -8.0000 + 1.0 1 cp n hn hn 0.0000 + 1.0 1 hn n cp hn -8.0000 + 1.0 1 c c n3 c' -7.9000 + 1.0 1 c c c' n3 -7.9000 + 1.0 1 c' c c n3 -7.9000 + 1.0 1 h c n3 c' -7.9000 + 1.0 1 h c c' n3 -7.9000 + 1.0 1 c' c h n3 -7.9000 + 1.0 1 n cp np cp 0.0000 + 1.0 1 n cp cp np 0.0000 + 1.0 1 cp cp n np 0.0000 + 1.0 1 h c cp cp 0.0000 + 1.0 1 cp c h cp 0.0000 + 1.0 1 o' c' n c= 0.0000 + 1.0 1 o' c' c= n 0.0000 + 1.0 1 n c' o' c= 0.0000 + 1.0 1 c c= c' c= 0.0000 + 1.0 1 c' c= c c= 0.0000 + 1.0 1 c c= c= c' 0.0000 + 1.0 1 h c c= c= 0.0000 + 1.0 1 h c c= h 0.0000 + 1.0 1 c= c h c= 0.0000 + 1.0 1 h c h c= 0.0000 + 1.0 1 h c= c= np 0.0000 + 1.0 1 np c= h c= 0.0000 + 1.0 1 h c= np c= 0.0000 + 1.0 1 h c= c c= 0.0000 + 1.0 1 h c= c= c 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c np c= c= 0.0000 + 1.0 1 c= np c c= 0.0000 + 1.0 1 h c n c= 0.0000 + 1.0 1 c= c h n 0.0000 + 1.0 1 c' c n c= 0.0000 + 1.0 1 h c c= n 0.0000 + 1.0 1 c' c c= n 0.0000 + 1.0 1 c= c c' n 0.0000 + 1.0 1 c' c h c= 0.0000 + 1.0 1 h c c= c' 0.0000 + 1.0 1 h c c' c= 0.0000 + 1.0 1 c c np o 0.0000 + 1.0 1 h c np c 0.0000 + 1.0 1 o c c np 0.0000 + 1.0 1 h c c np 0.0000 + 1.0 1 h c np o 0.0000 + 1.0 1 c c o np 0.0000 + 1.0 1 h c o np 0.0000 + 1.0 1 c c h np 0.0000 + 1.0 1 o c h np 0.0000 + 1.0 1 c5 np c c5 0.0000 + 1.0 1 c np c5 c5 0.0000 + 1.0 1 np c5 c5 c5 0.0000 + 1.0 1 np c5 np c5 0.0000 + 1.0 1 n cp np c5 0.0000 + 1.0 1 np cp n c5 0.0000 + 1.0 1 n cp c5 np 0.0000 + 1.0 1 np c5 c5 np 0.0000 + 1.0 1 o- p o o- 0.0000 + 1.0 1 o p o- o- 0.0000 + 1.0 1 o- p o- o- 0.0000 + 1.0 1 h p o- o- 30.0000 + 1.0 1 o- p h o- 30.0000 + 1.0 1 o' p o o 0.0000 + 1.0 1 o' p o o' 0.0000 + 1.0 1 o p o' o 0.0000 + 1.0 1 o' p o' o 0.0000 + + + +#morse_bond cvff_auto + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 + 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900 + 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000 + 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000 + 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000 + 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150 + 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900 + 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000 + 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000 + 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000 + 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000 + 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900 + 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000 + 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000 + 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361 + 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ s3e 1.7300 57.0000 2.0000 + 2.0 18 cp_ s4e 1.7300 57.0000 2.0000 + 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000 + 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000 + 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000 + 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000 + 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000 + 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000 + 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000 + 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000 + 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800 + 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000 + 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000 + 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000 + 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000 + 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000 + 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000 + 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000 + 3.4 33 o_ beoh_ 1.4000 5.7634 1.0000 + 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000 + 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000 + 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000 + 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000 + 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000 + 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000 + 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000 + 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000 + 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000 + 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000 + 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000 + 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000 + 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000 + 2.0 18 c_ c_ 1.5260 88.0000 1.9150 + 2.0 18 c_ c'_ 1.5200 76.0000 1.9300 + 2.0 18 c_ cp_ 1.5100 76.0000 1.9300 + 2.0 18 c_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c_ ct_ 1.4000 85.0000 2.0000 + 2.0 18 c_ na_ 1.4700 68.0000 2.2900 + 2.0 18 c_ n_ 1.4600 72.0000 2.2900 + 2.0 18 c_ np_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_ 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_1 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_2 1.4750 84.2000 2.0000 + 2.0 18 c_ n=_3 1.4750 84.2000 2.0000 + 2.0 18 c_ n+_ 1.4620 67.7209 2.0000 + 2.0 18 c_ o_ 1.4250 68.3000 2.0000 + 2.0 18 c_ op_ 1.3800 86.6371 2.0000 + 2.0 18 c_ o'_ 1.3800 79.7371 2.0000 + 2.0 18 c_ s_ 1.8000 57.0000 2.0000 + 2.0 18 c_ sp_ 1.7700 60.6331 2.0000 + 2.0 18 c_ s'_ 1.7700 64.3331 2.0000 + 2.0 18 c_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c_ p_ 1.7500 62.2836 2.0000 + 2.0 18 c_ f_ 1.3630 124.0000 2.0000 + 2.0 18 c_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 c_ br_ 1.9200 55.9000 2.0000 + 2.0 18 c_ si_ 1.8090 59.5000 2.0000 + 2.0 18 c_ i_ 2.1200 50.0000 2.0000 + 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000 + 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000 + 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000 + 2.0 18 c'_ n_ 1.3600 97.0000 2.0000 + 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000 + 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000 + 2.0 18 c'_ np_ 1.4050 74.0749 2.0000 + 2.0 18 c'_ o_ 1.3400 100.0000 2.0000 + 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600 + 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600 + 2.0 18 c'_ op_ 1.3500 73.5252 2.0000 + 2.0 18 c'_ s_ 1.7700 58.0627 1.7361 + 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361 + 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361 + 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000 + 2.0 18 c'_ h_ 1.1050 108.6000 1.7710 + 2.0 18 c'_ p_ 1.7200 60.3455 2.0000 + 2.0 18 c'_ f_ 1.3900 54.4273 2.0000 + 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000 + 2.0 18 c'_ br_ 1.8750 57.0702 2.0000 + 2.0 18 c'_ si_ 1.8300 59.8388 2.0000 + 2.0 18 c'_ i_ 2.0610 52.1506 2.0000 + 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000 + 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000 + 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000 + 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000 + 2.0 18 cp_ na_ 1.4120 64.4438 2.0000 + 2.0 18 cp_ n_ 1.4200 70.0000 2.0000 + 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000 + 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000 + 2.0 18 cp_ np_ 1.3500 110.0000 2.0000 + 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000 + 2.0 18 cp_ o_ 1.3700 96.0000 2.0000 + 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000 + 2.0 18 cp_ op_ 1.3700 105.0000 2.0000 + 2.0 18 cp_ s_ 1.7300 57.0000 2.0000 + 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000 + 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000 + 2.0 18 cp_ h_ 1.0800 116.0000 1.7700 + 2.0 18 cp_ p_ 1.7000 58.7607 2.0000 + 2.0 18 cp_ f_ 1.3630 124.0000 2.0000 + 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000 + 2.0 18 cp_ br_ 1.9200 55.9000 2.0000 + 2.0 18 cp_ i_ 2.0410 54.3628 2.0000 + 2.0 18 cp_ si_ 1.8100 56.2919 2.0000 + 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000 + 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000 + 2.0 18 ci_ h_ 1.0800 116.0000 1.7700 + 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000 + 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000 + 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000 + 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000 + 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000 + 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000 + 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_ na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_ n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000 + 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000 + 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000 + 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000 + 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000 + 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000 + 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000 + 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000 + 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000 + 2.0 18 c=_ np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_ o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_ op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_ h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_ p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_ s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_ f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_ br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_ i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_ si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000 + 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000 + 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000 + 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000 + 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000 + 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000 + 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000 + 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000 + 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000 + 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000 + 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000 + 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000 + 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000 + 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000 + 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000 + 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000 + 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000 + 2.0 18 cr_ n_ 1.3200 97.0000 2.0000 + 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000 + 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000 + 2.0 18 ct_ na_ 1.3820 71.7024 2.0000 + 2.0 18 ct_ n_ 1.3550 72.3612 2.0000 + 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000 + 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000 + 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000 + 2.0 18 ct_ o_ 1.3130 91.9541 2.0000 + 2.0 18 ct_ s_ 1.7200 67.8582 2.0000 + 2.0 18 ct_ op_ 1.3000 86.6170 2.0000 + 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000 + 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000 + 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000 + 2.0 18 ct_ p_ 1.6700 68.3667 2.0000 + 2.0 18 ct_ h_ 1.0530 101.1528 1.7700 + 2.0 18 ct_ f_ 1.3400 69.5983 2.0000 + 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000 + 2.0 18 ct_ br_ 1.8250 67.2132 2.0000 + 2.0 18 ct_ i_ 2.0110 62.2317 2.0000 + 2.0 18 ct_ si_ 1.7800 66.8241 2.0000 + 2.0 18 na_ na_ 1.3940 55.2000 2.0000 + 2.0 18 na_ n_ 1.3670 55.4242 2.0000 + 2.0 18 na_ np_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_ 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_1 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_2 1.3670 68.6242 2.0000 + 2.0 18 na_ n=_3 1.3670 68.6242 2.0000 + 2.0 18 na_ n+_ 1.3940 52.7898 2.0000 + 2.0 18 na_ o_ 1.3250 75.3375 2.0000 + 2.0 18 na_ s_ 1.7320 51.7351 2.0000 + 2.0 18 na_ op_ 1.3120 68.5440 2.0000 + 2.0 18 na_ o'_ 1.3120 61.6440 2.0000 + 2.0 18 na_ sp_ 1.7020 47.7438 2.0000 + 2.0 18 na_ s'_ 1.7020 51.4438 2.0000 + 2.0 18 na_ p_ 1.6820 52.6350 2.0000 + 2.0 18 na_ h_ 1.0260 88.0000 2.2800 + 2.0 18 na_ f_ 1.3520 50.2463 2.0000 + 2.0 18 na_ cl_ 1.6890 56.6065 2.0000 + 2.0 18 na_ br_ 1.8370 50.9585 2.0000 + 2.0 18 na_ i_ 2.0230 46.0026 2.0000 + 2.0 18 na_ si_ 1.7920 51.1059 2.0000 + 2.0 18 n_ n_ 1.3400 55.0000 2.0000 + 2.0 18 n_ np_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_ 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_1 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_2 1.3400 68.2000 2.0000 + 2.0 18 n_ n=_3 1.3400 68.2000 2.0000 + 2.0 18 n_ n+_ 1.3670 52.6590 2.0000 + 2.0 18 n_ o_ 1.2980 75.3158 2.0000 + 2.0 18 n_ s_ 1.7050 52.6552 2.0000 + 2.0 18 n_ op_ 1.2850 66.7770 2.0000 + 2.0 18 n_ o'_ 1.2850 59.8770 2.0000 + 2.0 18 n_ sp_ 1.6750 48.3711 2.0000 + 2.0 18 n_ s'_ 1.6750 52.0711 2.0000 + 2.0 18 n_ p_ 1.6550 54.9881 2.0000 + 2.0 18 n_ h_ 1.0260 93.0000 2.2800 + 2.0 18 n_ f_ 1.3250 47.3464 2.0000 + 2.0 18 n_ cl_ 1.6620 56.8901 2.0000 + 2.0 18 n_ br_ 1.8100 51.5995 2.0000 + 2.0 18 n_ i_ 1.9960 46.6743 2.0000 + 2.0 18 n_ si_ 1.7650 54.2016 2.0000 + 2.0 18 np_ np_ 1.3400 102.0000 2.0000 + 2.0 18 np_ n=_ 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_1 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_2 1.3400 81.4000 2.0000 + 2.0 18 np_ n=_3 1.3400 81.4000 2.0000 + 2.0 18 np_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 np_ o_ 1.2980 88.5158 2.0000 + 2.0 18 np_ o'_ 1.2850 73.0770 2.0000 + 2.0 18 np_ o-_ 1.2850 79.9770 2.0000 + 2.0 18 np_ op_ 1.2850 79.9770 2.0000 + 2.0 18 np_ s_ 1.7050 65.8552 2.0000 + 2.0 18 np_ s'_ 1.6750 65.2711 2.0000 + 2.0 18 np_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 np_ p_ 1.6550 68.1881 2.0000 + 2.0 18 np_ h_ 1.0260 93.0000 2.2800 + 2.0 18 np_ f_ 1.3250 60.5464 2.0000 + 2.0 18 np_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 np_ br_ 1.8100 64.7995 2.0000 + 2.0 18 np_ i_ 1.9960 59.8743 2.0000 + 2.0 18 np_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000 + 2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000 + 2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000 + 2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000 + 2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000 + 2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000 + 2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000 + 2.0 18 n=_ n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_ o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_1 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_2 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000 + 2.0 18 n=_3 o_ 1.2980 88.5158 2.0000 + 2.0 18 n=_ o'_ 1.1600 143.9680 2.0000 + 2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000 + 2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000 + 2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000 + 2.0 18 n= o-_ 1.2225 108.5225 2.0000 + 2.0 18 n=_ op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_1 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_2 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_3 op_ 1.2850 79.9770 2.0000 + 2.0 18 n=_ s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_1 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_2 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_3 s_ 1.7050 65.8552 2.0000 + 2.0 18 n=_ sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_1 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_2 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_3 sp_ 1.6750 61.5711 2.0000 + 2.0 18 n=_ s'_ 1.5900 122.3100 2.0000 + 2.0 18 n=_1 s'_ 1.6750 65.2711 2.0000 + 2.0 18 n=_2 s'_ 1.6325 93.7906 2.0000 + 2.0 18 n=_3 s'_ 1.5900 122.3100 2.0000 + 2.0 18 n=_ p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_ h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_ f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_ cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_ br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_ i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_ si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_1 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_1 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_1 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_1 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_1 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000 + 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000 + 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800 + 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000 + 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000 + 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000 + 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000 + 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000 + 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000 + 2.0 18 n+_ o_ 1.3250 72.7505 2.0000 + 2.0 18 n+_ s_ 1.7320 50.0292 2.0000 + 2.0 18 n+_ op_ 1.3120 65.4265 2.0000 + 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000 + 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000 + 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000 + 2.0 18 n+_ p_ 1.6820 52.2884 2.0000 + 2.0 18 n+_ h_ 1.0650 88.7167 2.2800 + 2.0 18 n+_ f_ 1.3520 44.5093 2.0000 + 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000 + 2.0 18 n+_ br_ 1.8370 49.1485 2.0000 + 2.0 18 n+_ i_ 2.0230 44.3191 2.0000 + 2.0 18 n+_ si_ 1.7920 51.7353 2.0000 + 2.0 18 nz_ nz_ 1.09758 226.8 2.6829 + 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829 + 2.0 18 o_ o_ 1.20800 118.86 2.6484 + 2.0 18 o_ s_ 1.6930 72.0212 2.0000 + 2.0 18 o_ op_ 1.2430 87.6930 2.0000 + 2.0 18 o_ o'_ 1.2430 80.7930 2.0000 + 2.0 18 o_ sp_ 1.6330 67.9896 2.0000 + 2.0 18 o_ s'_ 1.6330 71.6896 2.0000 + 2.0 18 o_ p_ 1.6100 61.3000 2.0000 + 2.0 18 o_ si_ 1.6650 98.2000 2.0000 + 2.0 18 o_ h_ 0.9600 95.0000 2.2800 + 2.0 18 o_ f_ 1.4180 56.0000 2.0000 + 2.0 18 o_ cl_ 1.6500 76.7658 2.0000 + 2.0 18 o_ br_ 1.7980 71.1997 2.0000 + 2.0 18 o_ i_ 1.9840 66.2467 2.0000 + 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000 + 2.0 18 o'_ op_ 1.2300 68.1000 2.0000 + 2.0 18 o'_ s_ 1.5900 90.1047 2.0000 + 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000 + 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000 + 2.0 18 o'_ p_ 1.4800 131.0000 2.0000 + 2.0 18 o'_ h_ 0.9830 114.6152 2.0000 + 2.0 18 o'_ f_ 1.2700 51.0126 2.0000 + 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000 + 2.0 18 o'_ br_ 1.7550 58.3239 2.0000 + 2.0 18 o'_ i_ 1.9410 53.3079 2.0000 + 2.0 18 o'_ si_ 1.6500 113.6866 2.0000 + 2.0 18 op_ op_ 1.2300 75.0000 2.0000 + 2.0 18 op_ s_ 1.6800 66.6937 2.0000 + 2.0 18 op_ sp_ 1.6500 61.9610 2.0000 + 2.0 18 op_ s'_ 1.6200 65.7436 2.0000 + 2.0 18 op_ p_ 1.6300 71.5226 2.0000 + 2.0 18 op_ h_ 0.9830 121.5152 2.0000 + 2.0 18 op_ f_ 1.2700 57.9126 2.0000 + 2.0 18 op_ cl_ 1.6070 69.8485 2.0000 + 2.0 18 op_ br_ 1.7550 65.2239 2.0000 + 2.0 18 op_ i_ 1.9410 60.2079 2.0000 + 2.0 18 op_ si 1.5870 73.0600 2.0000 + 2.0 18 o-_ p_ 1.4800 107.0000 2.0000 + 2.0 18 s_ s_ 2.0547 45.0000 2.0000 + 2.0 18 s_ sp_ 2.0400 43.7815 2.0000 + 2.0 18 s_ s'_ 2.0400 47.4815 2.0000 + 2.0 18 s_ p_ 2.0200 46.7198 2.0000 + 2.0 18 s_ h_ 1.3300 87.5000 1.7700 + 2.0 18 s_ f_ 1.6900 51.2046 2.0000 + 2.0 18 s_ cl_ 2.0270 53.0203 2.0000 + 2.0 18 s_ br_ 2.1750 46.9709 2.0000 + 2.0 18 s_ i_ 2.3610 41.9406 2.0000 + 2.0 18 s_ si_ 2.1300 44.3232 2.0000 + 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000 + 2.0 18 s'_ p_ 1.9700 63.8131 2.0000 + 2.0 18 s'_ h_ 1.3730 79.2035 2.0000 + 2.0 18 s'_ f_ 1.6600 48.8255 2.0000 + 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000 + 2.0 18 s'_ br_ 2.1450 46.9004 2.0000 + 2.0 18 s'_ i_ 2.3310 41.9068 2.0000 + 2.0 18 s'_ si_ 2.0800 61.8936 2.0000 + 2.0 18 s-_ p_ 1.9800 52.7450 2.0000 + 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000 + 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000 + 2.0 18 sp_ p_ 1.9900 43.7949 2.0000 + 2.0 18 sp_ h_ 1.3730 75.5035 1.7700 + 2.0 18 sp_ f_ 1.6600 45.1255 2.0000 + 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000 + 2.0 18 sp_ br_ 2.1450 43.2004 2.0000 + 2.0 18 sp_ i_ 2.3310 38.2068 2.0000 + 2.0 18 sp_ si_ 2.1000 41.8565 2.0000 + 2.0 18 p_ p_ 1.9700 44.0000 2.0000 + 2.0 18 p_ h_ 1.4300 56.0000 2.0000 + 2.0 18 p_ f_ 1.5400 57.5916 2.0000 + 2.0 18 p_ cl_ 2.0430 52.2057 2.0000 + 2.0 18 p_ br_ 2.1800 45.7868 2.0000 + 2.0 18 p_ i_ 2.3110 40.6770 2.0000 + 2.0 18 p_ si_ 1.9170 42.0518 2.0000 + 2.0 18 h_ h_ 0.74611 104.207 1.9561 + 2.0 18 h_ f_ 1.0230 130.1826 2.0000 + 2.0 18 h_ cl_ 1.3600 86.4756 2.0000 + 2.0 18 h_ br_ 1.5080 78.5432 2.0000 + 2.0 18 h_ i_ 1.6940 73.0108 2.0000 + 2.0 18 h_ si_ 1.4630 72.0792 2.0000 + 2.0 18 d_ d_ 0.74164 106.010 1.9382 + 2.0 18 f_ f_ 1.4170 37.5 2.6284 + 2.0 18 f_ cl_ 1.6470 51.7795 2.0000 + 2.0 18 f_ br_ 1.7950 48.3750 2.0000 + 2.0 18 f_ i_ 1.9810 43.5416 2.0000 + 2.0 18 f_ si_ 1.5870 74.3350 2.0000 + 2.0 18 cl_ cl_ 1.988 58.066 2.0183 + 2.0 18 cl_ br_ 2.1320 52.2969 2.0000 + 2.0 18 cl_ i_ 2.3180 47.3349 2.0000 + 2.0 18 cl_ si_ 2.0870 51.9937 2.0000 + 2.0 18 br_ br_ 2.290 46.336 1.9469 + 2.0 18 br_ i_ 2.4660 41.4039 2.0000 + 2.0 18 br_ si_ 2.2350 45.0580 2.0000 + 2.0 18 i_ i_ 2.662 36.46 1.8383 + 2.0 18 i_ si_ 2.4210 39.7416 2.0000 + 2.0 18 si_ si_ 2.1900 36.0000 2.0000 + +#quadratic_bond cvff_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.0 18 c3m_ c3m_ 1.5100 322.7158 + 2.0 18 c3m_ c4m_ 1.5260 322.7158 + 2.0 18 c3m_ c_ 1.5260 322.7158 + 2.0 18 c3m_ c'_ 1.5200 283.0924 + 2.0 18 c3m_ cp_ 1.5100 283.0924 + 2.0 18 c3m_ c=_ 1.5000 322.8000 + 2.0 18 c3m_ c=_1 1.5000 322.8000 + 2.0 18 c3m_ c=_2 1.5000 322.8000 + 2.0 18 c3m_ c=_3 1.5000 322.8000 + 2.0 18 c3m_ ct_ 1.4000 340.0000 + 2.0 18 c3m_ na_ 1.4700 356.5988 + 2.0 18 c3m_ n3m_ 1.4850 356.5988 + 2.0 18 c3m_ n4m_ 1.4700 356.5988 + 2.0 18 c3m_ n_ 1.4600 377.5752 + 2.0 18 c3m_ np_ 1.4750 336.8000 + 2.0 18 c3m_ n=_ 1.4750 336.8000 + 2.0 18 c3m_ n=_1 1.4750 336.8000 + 2.0 18 c3m_ n=_2 1.4750 336.8000 + 2.0 18 c3m_ n=_3 1.4750 336.8000 + 2.0 18 c3m_ n+_ 1.4620 270.8836 + 2.0 18 c3m_ o_ 1.4250 273.2000 + 2.0 18 c3m_ o'_ 1.3800 318.9484 + 2.0 18 c3m_ o3e_ 1.4340 273.2000 + 2.0 18 c3m_ o4e_ 1.4250 273.2000 + 2.0 18 c3m_ op_ 1.3800 346.5484 + 2.0 18 c3m_ s_ 1.8000 228.0000 + 2.0 18 c3m_ sp_ 1.7700 242.5324 + 2.0 18 c3m_ s'_ 1.7700 257.3324 + 2.0 18 c3m_ s3e_ 1.8000 228.0000 + 2.0 18 c3m_ s4e_ 1.8000 228.0000 + 2.0 18 c3m_ h_ 1.1050 340.6175 + 2.0 18 c3m_ p_ 1.7500 249.1344 + 2.0 18 c3m_ f_ 1.3630 496.0000 + 2.0 18 c3m_ cl_ 1.7610 314.0000 + 2.0 18 c3m_ br_ 1.9200 223.6000 + 2.0 18 c3m_ si_ 1.8090 238.0000 + 2.0 18 c3m_ i_ 2.1200 200.0000 + 2.0 18 c4m_ c4m_ 1.5520 322.7158 + 2.0 18 c4m_ c_ 1.5260 322.7158 + 2.0 18 c4m_ c'_ 1.5200 283.0924 + 2.0 18 c4m_ cp_ 1.5100 283.0924 + 2.0 18 c4m_ c=_ 1.5000 322.8000 + 2.0 18 c4m_ c=_1 1.5000 322.8000 + 2.0 18 c4m_ c=_2 1.5000 322.8000 + 2.0 18 c4m_ c=_3 1.5000 322.8000 + 2.0 18 c4m_ ct_ 1.4000 340.0000 + 2.0 18 c4m_ na_ 1.4700 356.5988 + 2.0 18 c4m_ n3m_ 1.4700 356.5988 + 2.0 18 c4m_ n4m_ 1.4670 356.5988 + 2.0 18 c4m_ n_ 1.4600 377.5752 + 2.0 18 c4m_ np_ 1.4750 336.8000 + 2.0 18 c4m_ n=_ 1.4750 336.8000 + 2.0 18 c4m_ n=_1 1.4750 336.8000 + 2.0 18 c4m_ n=_2 1.4750 336.8000 + 2.0 18 c4m_ n=_3 1.4750 336.8000 + 2.0 18 c4m_ n+_ 1.4620 270.8836 + 2.0 18 c4m_ o_ 1.4250 273.2000 + 2.0 18 c4m_ o'_ 1.3800 318.9484 + 2.0 18 c4m_ o3e_ 1.4250 273.2000 + 2.0 18 c4m_ o4e_ 1.4462 273.2000 + 2.0 18 c4m_ op_ 1.3800 346.5484 + 2.0 18 c4m_ s_ 1.8000 228.0000 + 2.0 18 c4m_ sp_ 1.7700 242.5324 + 2.0 18 c4m_ s'_ 1.7700 257.3324 + 2.0 18 c4m_ s3e_ 1.8000 228.0000 + 2.0 18 c4m_ s4e_ 1.8470 228.0000 + 2.0 18 c4m_ h_ 1.1050 340.6175 + 2.0 18 c4m_ p_ 1.7500 249.1344 + 2.0 18 c4m_ f_ 1.3630 496.0000 + 2.0 18 c4m_ cl_ 1.7610 314.0000 + 2.0 18 c4m_ br_ 1.9200 223.6000 + 2.0 18 c4m_ si_ 1.8090 238.0000 + 2.0 18 c4m_ i_ 2.1200 200.0000 + 2.0 18 c_ n3m_ 1.4700 356.5988 + 2.0 18 c_ n4m_ 1.4700 356.5988 + 2.0 18 c'_ n3m_ 1.4460 272.0000 + 2.0 18 c'_ n4m_ 1.4000 332.0000 + 2.0 18 c'_ s3e_ 1.7700 175.0035 + 2.0 18 c'_ s4e_ 1.7700 175.0035 + 2.0 18 cp_ n3m_ 1.4200 280.0000 + 2.0 18 cp_ n4m_ 1.4200 280.0000 + 2.0 18 cp_ s3e 1.7300 228.0000 + 2.0 18 cp_ s4e 1.7300 228.0000 + 2.0 18 c=_ n3m_ 1.4370 273.7168 + 2.0 18 c=_ n4m_ 1.4370 273.7168 + 2.0 18 c=_1 n3m_ 1.4370 273.7168 + 2.0 18 c=_1 n4m_ 1.4370 273.7168 + 2.0 18 c=_2 n3m_ 1.4370 273.7168 + 2.0 18 c=_2 n4m_ 1.4370 273.7168 + 2.0 18 c=_3 n3m_ 1.4370 273.7168 + 2.0 18 c=_3 n4m_ 1.4370 273.7168 + 2.0 18 c=_ s3e_ 1.7750 254.9440 + 2.0 18 c=_ s4e_ 1.7750 254.9440 + 2.0 18 c=_1 s3e_ 1.7750 254.9440 + 2.0 18 c=_1 s4e_ 1.7750 254.9440 + 2.0 18 c=_2 s3e_ 1.7750 254.9440 + 2.0 18 c=_2 s4e_ 1.7750 254.9440 + 2.0 18 c=_3 s3e_ 1.7750 254.9440 + 2.0 18 c=_3 s4e_ 1.7750 254.9440 + 2.0 18 ct_ n3m_ 1.3820 286.8096 + 2.0 18 ct_ n4m_ 1.3820 286.8096 + 2.0 18 ct_ s3e_ 1.7200 271.4328 + 2.0 18 ct_ s4e_ 1.7200 271.4328 + 2.0 18 na_ n3m_ 1.3940 220.8000 + 2.0 18 na_ n4m_ 1.3940 220.8000 + 2.0 18 na_ s3e_ 1.7320 206.9404 + 2.0 18 na_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ n3m_ 1.3940 220.8000 + 2.0 18 n3m_ n4m_ 1.3940 220.8000 + 2.0 18 n3m_ n_ 1.3670 221.6968 + 2.0 18 n3m_ np_ 1.3670 274.4968 + 2.0 18 n3m_ n=_ 1.3670 274.4968 + 2.0 18 n3m_ n=_1 1.3670 274.4968 + 2.0 18 n3m_ n=_2 1.3670 274.4968 + 2.0 18 n3m_ n=_3 1.3670 274.4968 + 2.0 18 n3m_ n+_ 1.3940 211.1592 + 2.0 18 n3m_ o_ 1.3250 301.3500 + 2.0 18 n3m_ op_ 1.3120 274.1760 + 2.0 18 n3m_ o'_ 1.3120 246.5760 + 2.0 18 n3m_ s_ 1.7320 206.9404 + 2.0 18 n3m_ sp_ 1.7020 190.9752 + 2.0 18 n3m_ s'_ 1.7020 205.7752 + 2.0 18 n3m_ s3e_ 1.7320 206.9404 + 2.0 18 n3m_ s4e_ 1.7320 206.9404 + 2.0 18 n3m_ p_ 1.6820 210.5400 + 2.0 18 n3m_ h_ 1.0260 457.4592 + 2.0 18 n3m_ f_ 1.3520 200.9852 + 2.0 18 n3m_ cl_ 1.6890 226.4260 + 2.0 18 n3m_ br_ 1.8370 203.8340 + 2.0 18 n3m_ i_ 2.0230 184.0104 + 2.0 18 n3m_ si_ 1.7920 204.4236 + 2.0 18 n4m_ n4m_ 1.3940 220.8000 + 2.0 18 n4m_ n_ 1.3670 221.6968 + 2.0 18 n4m_ np_ 1.3670 274.4968 + 2.0 18 n4m_ n=_ 1.3670 274.4968 + 2.0 18 n4m_ n=_1 1.3670 274.4968 + 2.0 18 n4m_ n=_2 1.3670 274.4968 + 2.0 18 n4m_ n=_3 1.3670 274.4968 + 2.0 18 n4m_ n+_ 1.3940 211.1592 + 2.0 18 n4m_ o_ 1.3250 301.3500 + 2.0 18 n4m_ op_ 1.3120 274.1760 + 2.0 18 n4m_ o'_ 1.3120 246.5760 + 2.0 18 n4m_ s_ 1.7320 206.9404 + 2.0 18 n4m_ sp_ 1.7020 190.9752 + 2.0 18 n4m_ s'_ 1.7020 205.7752 + 2.0 18 n4m_ s3e_ 1.7320 206.9404 + 2.0 18 n4m_ s4e_ 1.7320 206.9404 + 2.0 18 n4m_ p_ 1.6820 210.5400 + 2.0 18 n4m_ h_ 1.0260 457.4592 + 2.0 18 n4m_ f_ 1.3520 200.9852 + 2.0 18 n4m_ cl_ 1.6890 226.4260 + 2.0 18 n4m_ br_ 1.8370 203.8340 + 2.0 18 n4m_ i_ 2.0230 184.0104 + 2.0 18 n4m_ si_ 1.7920 204.4236 + 2.0 18 n_ s3e_ 1.7050 210.6208 + 2.0 18 n_ s4e_ 1.7050 210.6208 + 2.0 18 np_ s3e_ 1.7050 263.4208 + 2.0 18 np_ s4e_ 1.7050 263.4208 + 2.0 18 n=_ s3e_ 1.7050 263.4208 + 2.0 18 n=_ s4e_ 1.7050 263.4208 + 2.0 18 n=_1 s3e_ 1.7050 263.4208 + 2.0 18 n=_1 s4e_ 1.7050 263.4208 + 2.0 18 n=_2 s3e_ 1.7050 263.4208 + 2.0 18 n=_2 s4e_ 1.7050 263.4208 + 2.0 18 n=_3 s3e_ 1.7050 263.4208 + 2.0 18 n=_3 s4e_ 1.7050 263.4208 + 2.0 18 o_ s3e_ 1.6930 288.0848 + 2.0 18 o_ s4e_ 1.6930 288.0848 + 2.0 18 op_ s3e_ 1.6800 266.7748 + 2.0 18 op_ s4e_ 1.6800 266.7748 + 2.0 18 o'_ s3e_ 1.6500 239.5744 + 2.0 18 o'_ s4e_ 1.6500 239.5744 + 2.0 18 s_ s3e_ 2.1000 160.0000 + 2.0 18 s_ s4e_ 2.1000 160.0000 + 2.0 18 sp_ s3e_ 2.0400 175.1260 + 2.0 18 sp_ s4e_ 2.0400 175.1260 + 2.0 18 s'_ s3e_ 2.0400 189.9260 + 2.0 18 s'_ s4e_ 2.0400 189.9260 + 2.0 18 s3e_ s3e_ 2.0000 180.0000 + 2.0 18 s3e_ s4e_ 2.0000 180.0000 + 2.0 18 s3e_ p_ 2.0200 186.8792 + 2.0 18 s3e_ h_ 1.3300 274.1288 + 2.0 18 s3e_ f_ 1.6900 204.8184 + 2.0 18 s3e_ cl_ 2.0270 212.0812 + 2.0 18 s3e_ br_ 2.1750 187.8836 + 2.0 18 s3e_ i_ 2.3610 167.7624 + 2.0 18 s3e_ si_ 2.1300 177.2928 + 2.0 18 s4e_ s4e_ 2.0000 180.0000 + 2.0 18 s4e_ p_ 2.0200 186.8792 + 2.0 18 s4e_ h_ 1.3300 274.1288 + 2.0 18 s4e_ f_ 1.6900 204.8184 + 2.0 18 s4e_ cl_ 2.0270 212.0812 + 2.0 18 s4e_ br_ 2.1750 187.8836 + 2.0 18 s4e_ i_ 2.3610 167.7624 + 2.0 18 s4e_ si_ 2.1300 177.2928 + 2.0 18 c_ c_ 1.5260 322.7158 + 2.0 18 c_ c'_ 1.5200 283.0924 + 2.0 18 c_ cp_ 1.5100 283.0924 + 2.0 18 c_ c=_ 1.5000 322.8000 + 2.0 18 c_ c=_1 1.5000 322.8000 + 2.0 18 c_ c=_2 1.5000 322.8000 + 2.0 18 c_ c=_3 1.5000 322.8000 + 2.0 18 c_ ct_ 1.4000 340.0000 + 2.0 18 c_ na_ 1.4700 356.5988 + 2.0 18 c_ n_ 1.4600 377.5752 + 2.0 18 c_ np_ 1.4750 336.8000 + 2.0 18 c_ n=_ 1.4750 336.8000 + 2.0 18 c_ n=_1 1.4750 336.8000 + 2.0 18 c_ n=_2 1.4750 336.8000 + 2.0 18 c_ n=_3 1.4750 336.8000 + 2.0 18 c_ n+_ 1.4620 270.8836 + 2.0 18 c_ o_ 1.4250 273.2000 + 2.0 18 c_ op_ 1.3800 346.5484 + 2.0 18 c_ o'_ 1.3800 318.9484 + 2.0 18 c_ s_ 1.8000 228.0000 + 2.0 18 c_ sp_ 1.7700 242.5324 + 2.0 18 c_ s'_ 1.7700 257.3324 + 2.0 18 c_ h_ 1.1050 340.6175 + 2.0 18 c_ p_ 1.7500 249.1344 + 2.0 18 c_ f_ 1.3630 496.0000 + 2.0 18 c_ cl_ 1.7610 314.0000 + 2.0 18 c_ br_ 1.9200 223.6000 + 2.0 18 c_ si_ 1.8090 238.0000 + 2.0 18 c_ i_ 2.1200 200.0000 + 2.0 18 c'_ c'_ 1.5000 266.4000 + 2.0 18 c'_ cp_ 1.5000 284.3316 + 2.0 18 c'_ c=_ 1.5000 322.8000 + 2.0 18 c'_ c=_1 1.5000 322.8000 + 2.0 18 c'_ c=_2 1.5000 322.8000 + 2.0 18 c'_ c=_3 1.5000 322.8000 + 2.0 18 c'_ ct_ 1.4200 311.1492 + 2.0 18 c'_ n_ 1.3600 388.0000 + 2.0 18 c'_ n=_ 1.4050 296.2996 + 2.0 18 c'_ n=_1 1.4050 296.2996 + 2.0 18 c'_ n=_2 1.4050 296.2996 + 2.0 18 c'_ n=_3 1.4050 296.2996 + 2.0 18 c'_ np_ 1.4050 296.2996 + 2.0 18 c'_ o_ 1.3400 400.0000 + 2.0 18 c'_ o'_ 1.2200 615.3220 + 2.0 18 c'_ o-_ 1.2500 572.8860 + 2.0 18 c'_ op_ 1.3500 294.1008 + 2.0 18 c'_ s_ 1.7700 175.0035 + 2.0 18 c'_ s'_ 1.6110 510.2775 + 2.0 18 c'_ s-_ 1.6800 280.3060 + 2.0 18 c'_ sp_ 1.7400 215.3532 + 2.0 18 c'_ h_ 1.1050 340.6175 + 2.0 18 c'_ p_ 1.7200 241.3820 + 2.0 18 c'_ f_ 1.3900 217.7092 + 2.0 18 c'_ cl_ 1.7270 249.8588 + 2.0 18 c'_ br_ 1.8750 228.2808 + 2.0 18 c'_ si_ 1.8300 239.3552 + 2.0 18 c'_ i_ 2.0610 208.6024 + 2.0 18 cp_ cp_ 1.3900 480.0000 + 2.0 18 cp_ c=_ 1.5000 322.8000 + 2.0 18 cp_ c=_1 1.5000 322.8000 + 2.0 18 cp_ c=_2 1.5000 322.8000 + 2.0 18 cp_ c=_3 1.5000 322.8000 + 2.0 18 cp_ ct_ 1.4000 321.6716 + 2.0 18 cp_ na_ 1.4120 257.7752 + 2.0 18 cp_ n_ 1.4200 280.0000 + 2.0 18 cp_ n=_ 1.3850 316.0380 + 2.0 18 cp_ n=_1 1.3850 316.0380 + 2.0 18 cp_ n=_2 1.3850 316.0380 + 2.0 18 cp_ n=_3 1.3850 316.0380 + 2.0 18 cp_ np_ 1.3500 440.0000 + 2.0 18 cp_ n+_ 1.4120 251.3344 + 2.0 18 cp_ o_ 1.3700 384.0000 + 2.0 18 cp_ o'_ 1.3300 297.4852 + 2.0 18 cp_ op_ 1.3700 420.0000 + 2.0 18 cp_ s_ 1.7300 228.0000 + 2.0 18 cp_ s'_ 1.7200 239.8024 + 2.0 18 cp_ sp_ 1.7106 320.0000 + 2.0 18 cp_ h_ 1.0800 363.4164 + 2.0 18 cp_ p_ 1.7000 235.0428 + 2.0 18 cp_ f_ 1.3630 496.0000 + 2.0 18 cp_ cl_ 1.7610 314.0000 + 2.0 18 cp_ br_ 1.9200 223.6000 + 2.0 18 cp_ i_ 2.0410 217.4512 + 2.0 18 cp_ si_ 1.8100 225.1676 + 2.0 18 ci_ ci_ 1.3900 280.0000 + 2.0 18 ci_ ni_ 1.3800 320.0000 + 2.0 18 ci_ h_ 1.0800 363.4164 + 2.0 18 c=_ c=_ 1.3300 655.2000 + 2.0 18 c=_3 c=_3 1.3300 655.2000 + 2.0 18 c=_1 c=_3 1.3300 655.2000 + 2.0 18 c=_2 c=_2 1.4100 480.0000 + 2.0 18 c=_1 c=_2 1.4800 320.0000 + 2.0 18 c=_1 c=_1 1.4800 320.0000 + 2.0 18 c=_2 c=_3 1.4800 320.0000 + 2.0 18 c=_ ct_ 1.4250 337.6424 + 2.0 18 c=_ na_ 1.4370 273.7168 + 2.0 18 c=_ n_ 1.4100 279.0740 + 2.0 18 c=_1 ct_ 1.4250 337.6424 + 2.0 18 c=_1 na_ 1.4370 273.7168 + 2.0 18 c=_1 n_ 1.4100 279.0740 + 2.0 18 c=_2 ct_ 1.4250 337.6424 + 2.0 18 c=_2 na_ 1.4370 273.7168 + 2.0 18 c=_2 n_ 1.4100 279.0740 + 2.0 18 c=_3 ct_ 1.4250 337.6424 + 2.0 18 c=_3 na_ 1.4370 273.7168 + 2.0 18 c=_3 n_ 1.4100 279.0740 + 2.0 18 c=_ n=_ 1.2600 560.0000 + 2.0 18 c=_3 n=_3 1.2600 560.0000 + 2.0 18 c=_1 n=_3 1.2600 560.0000 + 2.0 18 c=_3 n=_1 1.2600 560.0000 + 2.0 18 c=_2 n=_2 1.3430 493.5268 + 2.0 18 c=_1 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_1 1.4100 331.8740 + 2.0 18 c=_1 n=_1 1.4100 331.8740 + 2.0 18 c=_3 n=_2 1.4100 331.8740 + 2.0 18 c=_2 n=_3 1.4100 331.8740 + 2.0 18 c=_ np_ 1.4100 331.8740 + 2.0 18 c=_ o_ 1.3680 355.1988 + 2.0 18 c=_ op_ 1.3550 340.5116 + 2.0 18 c=_ o'_ 1.3550 312.9116 + 2.0 18 c=_ h_ 1.0900 361.6000 + 2.0 18 c=_ p_ 1.7250 250.9988 + 2.0 18 c=_ s_ 1.7750 254.9440 + 2.0 18 c=_ sp_ 1.7450 240.9880 + 2.0 18 c=_ s'_ 1.7450 255.7880 + 2.0 18 c=_ f_ 1.3950 285.1320 + 2.0 18 c=_ cl_ 1.7320 278.5132 + 2.0 18 c=_ br_ 1.8800 253.7008 + 2.0 18 c=_ i_ 2.0660 233.4432 + 2.0 18 c=_ si_ 1.8350 241.0424 + 2.0 18 c=_1 np_ 1.4100 331.8740 + 2.0 18 c=_1 o_ 1.3680 355.1988 + 2.0 18 c=_1 op_ 1.3550 340.5116 + 2.0 18 c=_1 o'_ 1.3550 312.9116 + 2.0 18 c=_1 h_ 1.0900 361.6000 + 2.0 18 c=_1 p_ 1.7250 250.9988 + 2.0 18 c=_1 s_ 1.7750 254.9440 + 2.0 18 c=_1 sp_ 1.7450 240.9880 + 2.0 18 c=_1 s'_ 1.7450 255.7880 + 2.0 18 c=_1 f_ 1.3950 285.1320 + 2.0 18 c=_1 cl_ 1.7320 278.5132 + 2.0 18 c=_1 br_ 1.8800 253.7008 + 2.0 18 c=_1 i_ 2.0660 233.4432 + 2.0 18 c=_1 si_ 1.8350 241.0424 + 2.0 18 c=_2 np_ 1.4100 331.8740 + 2.0 18 c=_2 o_ 1.3680 355.1988 + 2.0 18 c=_2 op_ 1.3550 340.5116 + 2.0 18 c=_2 o'_ 1.3550 312.9116 + 2.0 18 c=_2 h_ 1.0900 361.6000 + 2.0 18 c=_2 p_ 1.7250 250.9988 + 2.0 18 c=_2 s_ 1.7750 254.9440 + 2.0 18 c=_2 sp_ 1.7450 240.9880 + 2.0 18 c=_2 s'_ 1.7450 255.7880 + 2.0 18 c=_2 f_ 1.3950 285.1320 + 2.0 18 c=_2 cl_ 1.7320 278.5132 + 2.0 18 c=_2 br_ 1.8800 253.7008 + 2.0 18 c=_2 i_ 2.0660 233.4432 + 2.0 18 c=_2 si_ 1.8350 241.0424 + 2.0 18 c=_3 np_ 1.4100 331.8740 + 2.0 18 c=_3 o_ 1.3680 355.1988 + 2.0 18 c=_3 op_ 1.3550 340.5116 + 2.0 18 c=_3 o'_ 1.3550 312.9116 + 2.0 18 c=_3 h_ 1.0900 361.6000 + 2.0 18 c=_3 p_ 1.7250 250.9988 + 2.0 18 c=_3 s_ 1.7750 254.9440 + 2.0 18 c=_3 sp_ 1.7450 240.9880 + 2.0 18 c=_3 s'_ 1.7450 255.7880 + 2.0 18 c=_3 f_ 1.3950 285.1320 + 2.0 18 c=_3 cl_ 1.7320 278.5132 + 2.0 18 c=_3 br_ 1.8800 253.7008 + 2.0 18 c=_3 i_ 2.0660 233.4432 + 2.0 18 c=_3 si_ 1.8350 241.0424 + 2.0 18 cr_ n=_ 1.2600 560.0000 + 2.0 18 cr_ n=_1 1.2600 560.0000 + 2.0 18 cr_ n=_2 1.2600 560.0000 + 2.0 18 cr_ n=_3 1.2600 560.0000 + 2.0 18 cr_ n_ 1.3200 388.0000 + 2.0 18 ct_ ct_ 1.2040 800.0000 + 2.0 18 ct_ nt_ 1.1580 880.0000 + 2.0 18 ct_ na_ 1.3820 286.8096 + 2.0 18 ct_ n_ 1.3550 289.4448 + 2.0 18 ct_ n=_ 1.3550 342.2448 + 2.0 18 ct_ n=_1 1.3550 342.2448 + 2.0 18 ct_ n=_2 1.3550 342.2448 + 2.0 18 ct_ n=_3 1.3550 342.2448 + 2.0 18 ct_ n+_ 1.3820 278.3768 + 2.0 18 ct_ o_ 1.3130 367.8164 + 2.0 18 ct_ s_ 1.7200 271.4328 + 2.0 18 ct_ op_ 1.3000 346.4680 + 2.0 18 ct_ o'_ 1.3000 318.8680 + 2.0 18 ct_ sp_ 1.6900 256.0344 + 2.0 18 ct_ s'_ 1.6900 270.8344 + 2.0 18 ct_ p_ 1.6700 273.4668 + 2.0 18 ct_ h_ 1.0530 316.9016 + 2.0 18 ct_ f_ 1.3400 278.3932 + 2.0 18 ct_ cl_ 1.6770 292.1952 + 2.0 18 ct_ br_ 1.8250 268.8528 + 2.0 18 ct_ i_ 2.0110 248.9268 + 2.0 18 ct_ si_ 1.7800 267.2964 + 2.0 18 na_ na_ 1.3940 220.8000 + 2.0 18 na_ n_ 1.3670 221.6968 + 2.0 18 na_ np_ 1.3670 274.4968 + 2.0 18 na_ n=_ 1.3670 274.4968 + 2.0 18 na_ n=_1 1.3670 274.4968 + 2.0 18 na_ n=_2 1.3670 274.4968 + 2.0 18 na_ n=_3 1.3670 274.4968 + 2.0 18 na_ n+_ 1.3940 211.1592 + 2.0 18 na_ o_ 1.3250 301.3500 + 2.0 18 na_ s_ 1.7320 206.9404 + 2.0 18 na_ op_ 1.3120 274.1760 + 2.0 18 na_ o'_ 1.3120 246.5760 + 2.0 18 na_ sp_ 1.7020 190.9752 + 2.0 18 na_ s'_ 1.7020 205.7752 + 2.0 18 na_ p_ 1.6820 210.5400 + 2.0 18 na_ h_ 1.0260 457.4592 + 2.0 18 na_ f_ 1.3520 200.9852 + 2.0 18 na_ cl_ 1.6890 226.4260 + 2.0 18 na_ br_ 1.8370 203.8340 + 2.0 18 na_ i_ 2.0230 184.0104 + 2.0 18 na_ si_ 1.7920 204.4236 + 2.0 18 n_ n_ 1.3400 220.0000 + 2.0 18 n_ np_ 1.3400 272.8000 + 2.0 18 n_ n=_ 1.3400 272.8000 + 2.0 18 n_ n=_1 1.3400 272.8000 + 2.0 18 n_ n=_2 1.3400 272.8000 + 2.0 18 n_ n=_3 1.3400 272.8000 + 2.0 18 n_ n+_ 1.3670 210.6360 + 2.0 18 n_ o_ 1.2980 301.2632 + 2.0 18 n_ s_ 1.7050 210.6208 + 2.0 18 n_ op_ 1.2850 267.1080 + 2.0 18 n_ o'_ 1.2850 239.5080 + 2.0 18 n_ sp_ 1.6750 193.4844 + 2.0 18 n_ s'_ 1.6750 208.2844 + 2.0 18 n_ p_ 1.6550 219.9524 + 2.0 18 n_ h_ 1.0260 483.4512 + 2.0 18 n_ f_ 1.3250 189.3856 + 2.0 18 n_ cl_ 1.6620 227.5604 + 2.0 18 n_ br_ 1.8100 206.3980 + 2.0 18 n_ i_ 1.9960 186.6972 + 2.0 18 n_ si_ 1.7650 216.8064 + 2.0 18 np_ np_ 1.3400 408.0000 + 2.0 18 np_ n=_ 1.3400 325.6000 + 2.0 18 np_ n=_1 1.3400 325.6000 + 2.0 18 np_ n=_2 1.3400 325.6000 + 2.0 18 np_ n=_3 1.3400 325.6000 + 2.0 18 np_ n+_ 1.3670 263.4360 + 2.0 18 np_ o_ 1.2980 354.0632 + 2.0 18 np_ o'_ 1.2850 292.3080 + 2.0 18 np_ op_ 1.2850 319.9080 + 2.0 18 np_ s_ 1.7050 263.4208 + 2.0 18 np_ s'_ 1.6750 261.0844 + 2.0 18 np_ sp_ 1.6750 246.2844 + 2.0 18 np_ p_ 1.6550 272.7524 + 2.0 18 np_ h_ 1.0260 483.4512 + 2.0 18 np_ f_ 1.3250 242.1856 + 2.0 18 np_ cl_ 1.6620 280.3604 + 2.0 18 np_ br_ 1.8100 259.1980 + 2.0 18 np_ i_ 1.9960 239.4972 + 2.0 18 np_ si_ 1.7650 269.6064 + 2.0 18 n=_ n=_ 1.2100 651.2000 + 2.0 18 n=_3 n=_3 1.2100 651.2000 + 2.0 18 n=_1 n=_3 1.2100 651.2000 + 2.0 18 n=_2 n=_2 1.2760 488.0000 + 2.0 18 n=_1 n=_2 1.3400 325.6000 + 2.0 18 n=_1 n=_1 1.3400 325.6000 + 2.0 18 n=_2 n=_3 1.3400 325.6000 + 2.0 18 n=_ n+_ 1.3670 263.4360 + 2.0 18 n=_ o_ 1.2980 354.0632 + 2.0 18 n=_1 n+_ 1.3670 263.4360 + 2.0 18 n=_1 o_ 1.2980 354.0632 + 2.0 18 n=_2 n+_ 1.3670 263.4360 + 2.0 18 n=_2 o_ 1.2980 354.0632 + 2.0 18 n=_3 n+_ 1.3670 263.4360 + 2.0 18 n=_3 o_ 1.2980 354.0632 + 2.0 18 n=_ o'_ 1.1600 575.8720 + 2.0 18 n=_1 o'_ 1.2850 292.3080 + 2.0 18 n=_2 o'_ 1.2225 434.0900 + 2.0 18 n=_3 o'_ 1.1600 575.8720 + 2.0 18 n=_ op_ 1.2850 319.9080 + 2.0 18 n=_1 op_ 1.2850 319.9080 + 2.0 18 n=_2 op_ 1.2850 319.9080 + 2.0 18 n=_3 op_ 1.2850 319.9080 + 2.0 18 n=_ s_ 1.7050 263.4208 + 2.0 18 n=_1 s_ 1.7050 263.4208 + 2.0 18 n=_2 s_ 1.7050 263.4208 + 2.0 18 n=_3 s_ 1.7050 263.4208 + 2.0 18 n=_ sp_ 1.6750 246.2844 + 2.0 18 n=_1 sp_ 1.6750 246.2844 + 2.0 18 n=_2 sp_ 1.6750 246.2844 + 2.0 18 n=_3 sp_ 1.6750 246.2844 + 2.0 18 n=_ s'_ 1.5900 489.2400 + 2.0 18 n=_1 s'_ 1.6750 261.0844 + 2.0 18 n=_2 s'_ 1.6325 375.1624 + 2.0 18 n=_3 s'_ 1.5900 489.2400 + 2.0 18 n=_ p_ 1.6550 272.7524 + 2.0 18 n=_ h_ 1.0380 551.2061 + 2.0 18 n=_ f_ 1.3250 242.1856 + 2.0 18 n=_ cl_ 1.6620 280.3604 + 2.0 18 n=_ br_ 1.8100 259.1980 + 2.0 18 n=_ i_ 1.9960 239.4972 + 2.0 18 n=_ si_ 1.7650 269.6064 + 2.0 18 n=_1 p_ 1.6550 272.7524 + 2.0 18 n=_1 h_ 1.0380 551.2061 + 2.0 18 n=_1 f_ 1.3250 242.1856 + 2.0 18 n=_1 cl_ 1.6620 280.3604 + 2.0 18 n=_1 br_ 1.8100 259.1980 + 2.0 18 n=_1 i_ 1.9960 239.4972 + 2.0 18 n=_1 si_ 1.7650 269.6064 + 2.0 18 n=_2 p_ 1.6550 272.7524 + 2.0 18 n=_2 h_ 1.0380 551.2061 + 2.0 18 n=_2 f_ 1.3250 242.1856 + 2.0 18 n=_2 cl_ 1.6620 280.3604 + 2.0 18 n=_2 br_ 1.8100 259.1980 + 2.0 18 n=_2 i_ 1.9960 239.4972 + 2.0 18 n=_2 si_ 1.7650 269.6064 + 2.0 18 n=_3 p_ 1.6550 272.7524 + 2.0 18 n=_3 h_ 1.0380 551.2061 + 2.0 18 n=_3 f_ 1.3250 242.1856 + 2.0 18 n=_3 cl_ 1.6620 280.3604 + 2.0 18 n=_3 br_ 1.8100 259.1980 + 2.0 18 n=_3 i_ 1.9960 239.4972 + 2.0 18 n=_3 si_ 1.7650 269.6064 + 2.0 18 n+_ n+_ 1.3940 193.5604 + 2.0 18 n+_ o_ 1.3250 291.0020 + 2.0 18 n+_ s_ 1.7320 200.1168 + 2.0 18 n+_ op_ 1.3120 261.7060 + 2.0 18 n+_ o'_ 1.3120 234.1060 + 2.0 18 n+_ sp_ 1.7020 183.2952 + 2.0 18 n+_ s'_ 1.7020 198.0952 + 2.0 18 n+_ p_ 1.6820 209.1536 + 2.0 18 n+_ h_ 1.0650 461.1848 + 2.0 18 n+_ f_ 1.3520 178.0372 + 2.0 18 n+_ cl_ 1.6890 217.7248 + 2.0 18 n+_ br_ 1.8370 196.5940 + 2.0 18 n+_ i_ 2.0230 177.2764 + 2.0 18 n+_ si_ 1.7920 206.9412 + 2.0 18 nz_ nz_ 1.0976 1632.4955 + 2.0 18 nt_ nt_ 1.0976 1632.4955 + 2.0 18 o_ o_ 1.2080 833.6868 + 2.0 18 o_ s_ 1.6930 288.0848 + 2.0 18 o_ op_ 1.2430 350.7720 + 2.0 18 o_ o'_ 1.2430 323.1720 + 2.0 18 o_ sp_ 1.6330 271.9584 + 2.0 18 o_ s'_ 1.6330 286.7584 + 2.0 18 o_ p_ 1.6100 245.2000 + 2.0 18 o_ si_ 1.6650 392.8000 + 2.0 18 o_ h_ 0.9600 493.8480 + 2.0 18 o_ f_ 1.4180 224.0000 + 2.0 18 o_ cl_ 1.6500 307.0632 + 2.0 18 o_ br_ 1.7980 284.7988 + 2.0 18 o_ i_ 1.9840 264.9868 + 2.0 18 o'_ o'_ 1.1100 484.8000 + 2.0 18 o'_ op_ 1.2300 272.4000 + 2.0 18 o'_ s_ 1.5900 360.4188 + 2.0 18 o'_ sp_ 1.5600 341.2736 + 2.0 18 o'_ s'_ 1.5400 421.5188 + 2.0 18 o'_ p_ 1.4800 524.0000 + 2.0 18 o'_ h_ 0.9830 458.4610 + 2.0 18 o'_ f_ 1.2700 204.0505 + 2.0 18 o'_ cl_ 1.6070 251.7939 + 2.0 18 o'_ br_ 1.7550 233.2954 + 2.0 18 o'_ i_ 1.9410 213.2317 + 2.0 18 o'_ si_ 1.6500 454.7464 + 2.0 18 op_ op_ 1.2300 300.0000 + 2.0 18 op_ s_ 1.6800 266.7748 + 2.0 18 op_ sp_ 1.6500 247.8440 + 2.0 18 op_ s'_ 1.6200 262.9744 + 2.0 18 op_ p_ 1.6300 286.0904 + 2.0 18 op_ h_ 0.9830 486.0610 + 2.0 18 op_ f_ 1.2700 231.6505 + 2.0 18 op_ cl_ 1.6070 279.3939 + 2.0 18 op_ br_ 1.7550 260.8954 + 2.0 18 op_ i_ 1.9410 240.8317 + 2.0 18 op_ si 1.5870 292.2400 + 2.0 18 o-_ p_ 1.4800 428.0000 + 2.0 18 s_ s_ 2.0547 180.0000 + 2.0 18 s_ sp_ 2.0400 175.1260 + 2.0 18 s_ s'_ 2.0400 189.9260 + 2.0 18 s_ p_ 2.0200 186.8792 + 2.0 18 s_ h_ 1.3300 274.1288 + 2.0 18 s_ f_ 1.6900 204.8184 + 2.0 18 s_ cl_ 2.0270 212.0812 + 2.0 18 s_ br_ 2.1750 187.8836 + 2.0 18 s_ i_ 2.3610 167.7624 + 2.0 18 s_ si_ 2.1300 177.2928 + 2.0 18 s'_ s'_ 1.9700 320.0000 + 2.0 18 s'_ p_ 1.9700 255.2524 + 2.0 18 s'_ h_ 1.3730 316.8138 + 2.0 18 s'_ f_ 1.6600 195.3021 + 2.0 18 s'_ cl_ 1.9970 211.1368 + 2.0 18 s'_ br_ 2.1450 187.6017 + 2.0 18 s'_ i_ 2.3310 167.6272 + 2.0 18 s'_ si_ 2.0800 247.5744 + 2.0 18 s-_ p_ 1.9800 210.9800 + 2.0 18 sp_ sp_ 2.0100 160.0000 + 2.0 18 sp_ s'_ 1.9900 240.0000 + 2.0 18 sp_ p_ 1.9900 175.1796 + 2.0 18 sp_ h_ 1.3730 236.5449 + 2.0 18 sp_ f_ 1.6600 180.5021 + 2.0 18 sp_ cl_ 1.9970 196.3368 + 2.0 18 sp_ br_ 2.1450 172.8017 + 2.0 18 sp_ i_ 2.3310 152.8272 + 2.0 18 sp_ si_ 2.1000 167.4260 + 2.0 18 p_ p_ 1.9700 176.0000 + 2.0 18 p_ h_ 1.4300 224.0000 + 2.0 18 p_ f_ 1.5400 230.3664 + 2.0 18 p_ cl_ 2.0430 208.8228 + 2.0 18 p_ br_ 2.1800 183.1472 + 2.0 18 p_ i_ 2.3110 162.7080 + 2.0 18 p_ si_ 1.9170 168.2072 + 2.0 18 h_ h_ 0.7461 398.7301 + 2.0 18 h_ f_ 1.0230 520.7304 + 2.0 18 h_ cl_ 1.3600 345.9024 + 2.0 18 h_ br_ 1.5080 314.1728 + 2.0 18 h_ i_ 1.6940 292.0432 + 2.0 18 h_ si_ 1.4630 288.3168 + 2.0 18 d_ d_ 0.7416 398.2392 + 2.0 18 f_ f_ 1.4170 259.0683 + 2.0 18 f_ cl_ 1.6470 207.1180 + 2.0 18 f_ br_ 1.7950 193.5000 + 2.0 18 f_ i_ 1.9810 174.1664 + 2.0 18 f_ si_ 1.5870 297.3400 + 2.0 18 cl_ cl_ 1.9880 236.5339 + 2.0 18 cl_ br_ 2.1320 209.1876 + 2.0 18 cl_ i_ 2.3180 189.3396 + 2.0 18 cl_ si_ 2.0870 207.9748 + 2.0 18 br_ br_ 2.2900 175.6329 + 2.0 18 br_ i_ 2.4660 165.6156 + 2.0 18 br_ si_ 2.2350 180.2320 + 2.0 18 i_ i_ 2.6620 123.2110 + 2.0 18 i_ si_ 2.4210 158.9664 + 2.0 18 si_ si_ 2.1900 144.0000 + + +#quadratic_angle cvff_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 18 c3m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c3m_ *7 109.5000 46.0000 + 2.0 18 c_ c3m_ *7 109.5000 46.0000 + 2.0 18 n_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c3m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000 + 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 18 n_ c3m_ c_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c3m_ *5 109.5000 70.0000 + 2.0 18 o'_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000 + 2.0 18 o4e_ c3m_ *5 109.5000 70.0000 + 2.0 18 s_ c3m_ *4 109.5000 62.0000 + 2.0 18 s'_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000 + 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 18 s4e_ c3m_ *4 109.5000 62.0000 + 2.0 18 h_ c3m_ *2 109.5000 44.0000 + 2.0 18 f_ c3m_ *3 107.8000 95.0000 + 2.0 18 f_ c3m_ h_ 107.1000 62.0000 + 2.0 18 si_ c3m_ *1 112.3000 34.6000 + 2.0 18 * c3m_ * 109.5000 60.0000 + 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 18 c3m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ *7 109.5000 46.0000 + 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 18 c_ c4m_ *7 109.5000 46.0000 + 2.0 18 n_ c4m_ *6 109.5000 50.0000 + 2.0 18 n3m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ *6 109.5000 50.0000 + 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 18 n_ c4m_ c_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000 + 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000 + 2.0 18 o_ c4m_ *5 109.5000 70.0000 + 3.3 33 beoh_ o_ h_ 109.5000 0.0000 + 2.0 18 o'_ c4m_ *5 109.5000 70.0000 + 2.0 18 o3e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ *5 109.5000 70.0000 + 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 18 s_ c4m_ *4 109.5000 62.0000 + 2.0 18 s'_ c4m_ *4 109.5000 62.0000 + 2.0 18 s3e_ c4m_ *4 109.5000 62.0000 + 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 18 s4e_ c4m_ *4 109.5000 62.0000 + 2.0 18 h_ c4m_ *2 109.5000 44.0000 + 2.0 18 f_ c4m_ *3 107.8000 95.0000 + 2.0 18 f_ c4m_ h_ 107.1000 62.0000 + 2.0 18 si_ c4m_ *1 112.3000 34.6000 + 2.0 18 * c4m_ * 109.5000 60.0000 + 2.0 18 c3m_ c_ *7 109.5000 46.0000 + 2.0 18 c4m_ c_ *7 109.5000 46.0000 + 2.0 18 n3m_ c_ *6 109.5000 50.0000 + 2.0 18 n4m_ c_ *6 109.5000 50.0000 + 2.0 18 n3m_ c_ c_ 114.0000 50.0000 + 2.0 18 n4m_ c_ c_ 114.0000 50.0000 + 2.0 18 n_ c_ c3m_ 114.0000 50.0000 + 2.0 18 n_ c_ c4m_ 114.0000 50.0000 + 2.0 18 s3m_ c_ *4 109.5000 62.0000 + 2.0 18 s4m_ c_ *4 109.5000 62.0000 + 2.0 18 c3m_ c'_ *9 120.0000 40.0000 + 2.0 18 c4m_ c'_ *9 120.0000 40.0000 + 2.0 18 n3m_ c'_ *8 120.0000 53.5000 + 2.0 18 n4m_ c'_ *8 120.0000 53.5000 + 2.0 18 s3e_ c'_ *5 120.0000 40.0000 + 2.0 18 s4e_ c'_ *5 120.0000 40.0000 + 2.0 18 n3m_ c'_ c_ 114.0000 82.0000 + 2.0 18 n4m_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000 + 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000 + 2.0 18 c3m_ cp_ *7 120.0000 80.0000 + 2.0 18 c4m_ cp_ *7 120.0000 80.0000 + 2.0 18 n3m_ cp_ *6 120.0000 102.0000 + 2.0 18 n4m_ cp_ *6 120.0000 102.0000 + 2.0 18 s3e_ cp_ *4 120.0000 89.0000 + 2.0 18 s4e_ cp_ *4 120.0000 89.0000 + 2.0 18 c3m_ c=_ *7 120.0000 36.2000 + 2.0 18 c4m_ c=_ *7 120.0000 36.2000 + 2.0 18 n3m_ c=_ *6 120.0000 90.0000 + 2.0 18 n4m_ c=_ *6 120.0000 90.0000 + 2.0 18 s3e_ c=_ *4 120.0000 40.0000 + 2.0 18 s4e_ c=_ *4 120.0000 40.0000 + 2.0 18 c3m_ na_ *9 109.0000 80.0000 + 2.0 18 c4m_ na_ *9 109.0000 80.0000 + 2.0 18 n3m_ na_ *8 109.0000 80.0000 + 2.0 18 n4m_ na_ *8 109.0000 80.0000 + 2.0 18 s3e_ na_ *5 109.0000 80.0000 + 2.0 18 s4e_ na_ *5 109.0000 80.0000 + 2.0 18 c_ n3m_ *9 114.0000 80.0000 + 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000 + 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 18 n_ n3m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n3m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n3m_ *8 109.0000 80.0000 + 2.0 18 o_ n3m_ *7 109.0000 80.0000 + 2.0 18 o'_ n3m_ *6 114.0000 80.0000 + 2.0 18 s_ n3m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n3m_ *5 109.0000 80.0000 + 2.0 18 s'_ n3m_ *4 114.0000 80.0000 + 2.0 18 h_ n3m_ *3 110.0000 41.6000 + 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000 + 2.0 18 f_ n3m_ *2 109.0000 80.0000 + 2.0 18 si_ n3m_ *1 109.0000 41.6000 + 2.0 18 * n3m_ * 109.0000 80.0000 + 2.0 18 c_ n4m_ *9 110.0000 80.0000 + 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 18 n_ n4m_ *8 109.0000 80.0000 + 2.0 18 n3m_ n4m_ *8 109.0000 80.0000 + 2.0 18 n4m_ n4m_ *8 109.0000 80.0000 + 2.0 18 o_ n4m_ *7 109.0000 80.0000 + 2.0 18 o'_ n4m_ *6 114.0000 80.0000 + 2.0 18 s_ n4m_ *5 109.0000 80.0000 + 2.0 18 s3e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s4e_ n4m_ *5 109.0000 80.0000 + 2.0 18 s'_ n4m_ *4 114.0000 80.0000 + 2.0 18 h_ n4m_ *3 110.0000 41.6000 + 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000 + 2.0 18 f_ n4m_ *2 109.0000 80.0000 + 2.0 18 si_ n4m_ *1 109.0000 41.6000 + 2.0 18 * n4m_ * 109.0000 80.0000 + 2.0 18 c3m_ n_ *9 120.0000 50.0000 + 2.0 18 c4m_ n_ *9 120.0000 50.0000 + 2.0 18 s3e_ n_ *5 120.0000 50.0000 + 2.0 18 s4e_ n_ *5 120.0000 50.0000 + 2.0 18 c3m_ np_ *7 120.0000 75.0000 + 2.0 18 c4m_ np_ *7 120.0000 75.0000 + 2.0 18 s3e_ np_ *4 120.0000 75.0000 + 2.0 18 s4e_ np_ *4 120.0000 75.0000 + 2.0 18 c3m_ o_ *7 109.5000 60.0000 + 2.0 18 c4m_ o_ *7 109.5000 60.0000 + 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 18 n3m_ o_ *6 120.0000 72.0000 + 2.0 18 n4m_ o_ *6 120.0010 72.0000 + 2.0 18 s3e_ o_ *4 109.5000 60.0000 + 2.0 18 s4e_ o_ *4 109.5000 60.0000 + 2.0 18 * op_ * 108.0000 75.0000 + 2.0 18 si_ op_ *1 106.0000 27.5000 + 2.0 18 c3m_ s_ *7 99.0000 58.0000 + 2.0 18 c4m_ s_ *7 99.0000 58.0000 + 2.0 18 n3m_ s_ *6 113.1000 42.3000 + 2.0 18 n4m_ s_ *6 113.1000 42.3000 + 2.0 18 s3e_ s_ *4 103.5000 75.0000 + 2.0 18 s4e_ s_ *4 103.5000 75.0000 + 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 18 c3m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s3e_ *7 99.0000 58.0000 + 2.0 18 c_ s3e_ *7 99.0000 58.0000 + 2.0 18 n_ s3e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s3e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s3e_ *6 113.1000 42.3000 + 2.0 18 o_ s3e_ *5 113.1000 42.3000 + 2.0 18 o'_ s3e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s3e_ *4 103.5000 75.0000 + 2.0 18 s'_ s3e_ *4 109.5000 75.0000 + 2.0 18 s_ s3e_ *4 109.5000 75.0000 + 2.0 18 h_ s3e_ *2 112.0000 31.8000 + 2.0 18 f_ s3e_ *3 109.5000 75.0000 + 2.0 18 si_ s3e_ *1 109.5000 48.0000 + 2.0 18 * s3e_ * 109.5000 75.0000 + 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 18 c3m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c4m_ s4e_ *7 99.0000 58.0000 + 2.0 18 c_ s4e_ *7 99.0000 58.0000 + 2.0 18 n_ s4e_ *6 113.1000 42.3000 + 2.0 18 n3m_ s4e_ *6 113.1000 42.3000 + 2.0 18 n4m_ s4e_ *6 113.1000 42.3000 + 2.0 18 o_ s4e_ *5 113.1000 42.3000 + 2.0 18 o'_ s4e_ *5 113.1000 42.3000 + 2.0 18 s3e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s4e_ s4e_ *4 103.5000 75.0000 + 2.0 18 s'_ s4e_ *4 109.5000 75.0000 + 2.0 18 s_ s4e_ *4 109.5000 75.0000 + 2.0 18 h_ s4e_ *2 112.0000 31.8000 + 2.0 18 f_ s4e_ *3 109.5000 75.0000 + 2.0 18 si_ s4e_ *1 109.5000 48.0000 + 2.0 18 * s4e_ * 109.5000 75.0000 + 2.0 18 c3m_ sp_ *7 92.5670 126.5060 + 2.0 18 c4m_ sp_ *7 92.5670 126.5060 + 2.0 18 c3m_ p_ *9 109.5000 45.0000 + 2.0 18 c4m_ p_ *9 109.5000 45.0000 + 2.0 18 c3m_ si_ *7 113.5000 44.4000 + 2.0 18 c4m_ si_ *7 113.5000 44.4000 + 2.0 18 c_ c_ *7 109.5000 46.0000 + 2.0 18 n_ c_ *6 109.5000 50.0000 + 2.0 18 n_ c_ c_ 114.0000 50.0000 + 2.0 18 o_ c_ *5 109.5000 70.0000 + 2.0 18 s_ c_ *4 109.5000 62.0000 + 2.0 18 s'_ c_ *4 109.5000 62.0000 + 2.0 18 c_ c_ o_ 110.5000 46.0000 + 2.0 18 c_ c_ s_ 115.0000 46.0000 + 2.0 18 h_ c_ *2 109.5000 44.0000 + 2.0 18 f_ c_ *3 107.8000 95.0000 + 2.0 18 f_ c_ h_ 107.1000 62.0000 + 2.0 18 si_ c_ *1 112.3000 34.6000 + 2.0 18 * c_ * 109.5000 60.0000 + 2.0 18 c_ c'_ c_ 115.0000 40.0000 + 2.0 18 c_ c'_ *9 120.0000 40.0000 + 2.0 18 n_ c'_ *8 120.0000 53.5000 + 2.0 18 o_ c'_ *7 110.0000 122.0000 + 2.0 18 o'_ c'_ *6 120.0000 68.0000 + 2.0 18 s_ c'_ *5 120.0000 40.0000 + 2.0 18 s'_ c'_ *4 123.0000 80.0000 + 2.0 18 h_ c'_ *2 110.0000 55.0000 + 2.0 18 n_ c'_ n_ 120.0000 102.0000 + 2.0 18 n_ c'_ c_ 114.0000 82.0000 + 2.0 18 o'_ c'_ o_ 123.0000 145.0000 + 2.0 18 o'_ c'_ h_ 120.0000 55.0000 + 2.0 18 o'_ c'_ n_ 123.0000 145.0000 + 2.0 18 h_ c'_ h_ 117.0200 26.3900 + 2.0 18 f_ c'_ *3 120.0000 99.0000 + 2.0 18 si_ c'_ *1 120.0000 34.6000 + 2.0 18 * c'_ * 120.0000 65.0000 + 2.0 18 c_ cp_ *7 120.0000 80.0000 + 2.0 18 n_ cp_ *6 120.0000 102.0000 + 2.0 18 o_ cp_ *5 120.0000 60.0000 + 2.0 18 o'_ cp_ *5 120.0000 60.0000 + 2.0 18 s_ cp_ *4 120.0000 89.0000 + 2.0 18 s_ cp_ c_ 114.0000 89.0000 + 2.0 18 s'_ cp_ *4 120.0000 60.0000 + 2.0 18 h_ cp_ *2 120.0000 37.0000 + 2.0 18 f_ cp_ *3 120.0000 99.0000 + 2.0 18 si_ cp_ *1 120.0000 34.6000 + 2.0 18 * cp_ * 120.0000 65.0000 + 2.0 18 c_ c=_ *7 120.0000 36.2000 + 2.0 18 n_ c=_ *6 120.0000 90.0000 + 2.0 18 o_ c=_ *5 120.0000 68.0000 + 2.0 18 o'_ c=_ *5 120.0000 68.0000 + 2.0 18 s'_ c=_ *4 120.0000 40.0000 + 2.0 18 s_ c=_ *4 120.0000 40.0000 + 2.0 18 h_ c=_ *2 120.0000 37.5000 + 2.0 18 f_ c=_ *3 120.0000 96.0000 + 2.0 18 si_ c=_ *1 120.0000 34.6000 + 2.0 18 * c=_ * 120.0000 60.0000 + 2.0 18 * ct_ * 180.0000 200.0000 + 2.0 18 c_ na_ *9 109.0000 80.0000 + 2.0 18 n_ na_ *8 109.0000 80.0000 + 2.0 18 o_ na_ *7 109.0000 80.0000 + 2.0 18 o'_ na_ *6 114.0000 80.0000 + 2.0 18 s_ na_ *5 109.0000 80.0000 + 2.0 18 s'_ na_ *4 114.0000 80.0000 + 2.0 18 f_ na_ *2 109.0000 80.0000 + 2.0 18 h_ na_ *3 110.0000 41.6000 + 2.0 18 si_ na_ *1 109.0000 41.6000 + 2.0 18 * na_ * 109.0000 80.0000 + 2.0 18 c_ n_ *9 120.0000 50.0000 + 2.0 18 n_ n_ *8 120.0000 50.0000 + 2.0 18 o_ n_ *7 120.0000 50.0000 + 2.0 18 o'_ n_ *6 120.0000 80.0000 + 2.0 18 s_ n_ *5 120.0000 50.0000 + 2.0 18 s'_ n_ *4 120.0000 70.0000 + 2.0 18 f_ n_ *2 120.0000 50.0000 + 2.0 18 h_ n_ *3 122.0000 35.0000 + 2.0 18 si_ n_ *1 120.0000 35.0000 + 2.0 18 * n_ * 120.0000 50.0000 + 2.0 18 c_ np_ *7 120.0000 75.0000 + 2.0 18 n_ np_ *6 120.0000 75.0000 + 2.0 18 o_ np_ *5 120.0000 75.0000 + 2.0 18 o'_ np_ *5 120.0000 75.0000 + 2.0 18 s_ np_ *4 120.0000 75.0000 + 2.0 18 s'_ np_ *4 120.0000 75.0000 + 2.0 18 f_ np_ *2 120.0000 75.0000 + 2.0 18 h_ np_ *3 120.0000 27.5000 + 2.0 18 si_ np_ *1 120.0000 27.5000 + 2.0 18 * np_ * 120.0000 75.0000 + 2.0 18 * nt_ * 180.0 50.0 + 2.0 18 c_ o_ *7 109.5000 60.0000 + 2.0 18 n_ o_ *6 120.0000 72.0000 + 2.0 18 o_ o_ *5 109.5000 60.0000 + 2.0 18 o'_ o_ *5 109.5000 60.0000 + 2.0 18 s_ o_ *4 109.5000 60.0000 + 2.0 18 s'_ o_ *4 109.5000 60.0000 + 2.0 18 h_ o_ *2 109.0000 58.5000 + 2.0 18 h_ o*_ h_ 104.5000 50.0000 + 2.0 18 f_ o_ *3 109.5000 60.0000 + 2.0 18 si_ o_ *1 124.1000 56.4000 + 2.0 18 si_ o_ si 149.8000 31.1000 + 2.0 18 * o_ * 109.5000 60.0000 + 2.0 18 c_ s_ *7 102.0000 58.0000 + 2.0 18 n_ s_ *6 113.1000 42.3000 + 2.0 18 o_ s_ *5 113.1000 42.3000 + 2.0 18 o'_ s_ *5 113.1000 42.3000 + 2.0 18 s_ s_ *4 103.5000 75.0000 + 2.0 18 s'_ s_ *4 109.5000 75.0000 + 2.0 18 h_ s_ *2 112.0000 31.8000 + 2.0 18 f_ s_ *3 109.5000 75.0000 + 2.0 18 si_ s_ *1 109.5000 48.0000 + 2.0 18 * s_ * 109.5000 50.0000 + 2.0 18 c_ sp_ *7 92.5670 126.5060 + 2.0 18 n_ sp_ *6 92.5670 126.5060 + 2.0 18 o_ sp_ *5 92.5670 126.5060 + 2.0 18 o'_ sp_ *5 92.5670 126.5060 + 2.0 18 s_ sp_ *4 92.5670 126.5060 + 2.0 18 s'_ sp_ *4 92.5670 126.5060 + 2.0 18 h_ sp_ *2 96.0000 48.0000 + 2.0 18 f_ sp_ *3 92.5670 126.5060 + 2.0 18 si_ sp_ *1 96.0000 48.0000 + 2.0 18 * sp_ * 92.5670 120.0000 + 2.0 18 c_ p_ *9 109.5000 45.0000 + 2.0 18 n_ p_ *8 109.5000 45.0000 + 2.0 18 o_ p_ *7 109.5000 45.0000 + 2.0 18 o'_ p_ *6 120.0000 110.0000 + 2.0 18 s_ p_ *5 109.5000 45.0000 + 2.0 18 s'_ p_ *4 120.0000 100.0000 + 2.0 18 h_ p_ *2 109.5000 45.0000 + 2.0 18 f_ p_ *3 109.5000 45.0000 + 2.0 18 si_ p_ *1 109.5000 30.0000 + 2.0 18 * p_ * 109.5000 45.0000 + 2.0 18 c_ si_ *7 113.5000 44.4000 + 2.0 18 n_ si_ *6 113.5000 44.4000 + 2.0 18 o_ si_ *5 113.1000 42.3000 + 2.0 18 s_ si_ *4 113.1000 42.3000 + 2.0 18 h_ si_ *2 112.0000 31.8000 + 2.0 18 f_ si_ *3 117.3000 44.1000 + 2.0 18 si_ si_ *1 113.4000 33.3000 + 2.0 18 * si_ * 113.5000 44.4000 + + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + 2.0 18 * c'_ n3n_ * 0.7000 2 180. + 2.0 18 * cp_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_ n3n_ * 0.5000 2 180. + 2.0 18 * c=_1 n3n_ * 0.7000 2 180. + 2.0 18 * c=_2 n3n_ * 0.7000 2 180. + 2.0 18 * c=_3 n3n_ * 0.7000 2 180. + 2.0 18 * ct_ n3n_ * 0.0000 0 0. + 2.0 18 * na_ n3n_ * 0.0000 0 0. + 2.0 18 * n_ n3n_ * 0.0500 2 180. + 2.0 18 * n3n_ n3n_ * 0.0500 2 180. + 2.0 18 * np_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_ n3n_ * 0.0500 2 180. + 2.0 18 * n=_1 n3n_ * 0.0500 2 180. + 2.0 18 * n=_2 n3n_ * 0.0500 2 180. + 2.0 18 * n=_3 n3n_ * 0.0500 2 180. + 2.0 18 * o_ n3n_ * 0.3000 3 0. + 2.0 18 * s_ n3n_ * 0.3000 2 0. + 2.0 18 * si_ n3n_ * 0.0500 3 0. + 2.0 18 * c_ c_ * 0.1580 3 0. + 2.0 18 * c_ c'_ * 0.0000 0 0. + 2.0 18 * c_ cp_ * 0.0000 0 0. + 2.0 18 * c_ c=_ * 0.2110 3 0. + 2.0 18 * c_ c=_1 * 0.2110 3 0. + 2.0 18 * c_ c=_2 * 0.2110 3 0. + 2.0 18 * c_ c=_3 * 0.2110 3 0. + 2.0 18 * c_ ct_ * 0.0000 0 0. + 2.0 18 * c_ na_ * 0.0500 3 0. + 2.0 18 * c_ n_ * 0.0000 0 0. + 2.0 18 * c_ np_ * 0.0000 0 0. + 2.0 18 * c_ n=_ * 0.0000 0 0. + 2.0 18 * c_ n=_1 * 0.0000 0 0. + 2.0 18 * c_ n=_2 * 0.0000 0 0. + 2.0 18 * c_ n=_3 * 0.0000 0 0. + 2.0 18 * c_ o_ * 0.1300 3 0. + 2.0 18 * c_ s_ * 0.1367 3 0. + 2.0 18 * c_ p_ * 0.0000 0 0. + 2.0 18 * c_ si_ * 0.1111 3 0. + 2.0 18 * c'_ c'_ * 0.4500 2 180. + 2.0 18 * c'_ cp_ * 2.5000 2 180. + 2.0 18 * c'_ c=_ * 0.4500 2 180. + 2.0 18 * c'_ c=_1 * 0.4500 2 180. + 2.0 18 * c'_ c=_2 * 0.4500 2 180. + 2.0 18 * c'_ c=_3 * 0.4500 2 180. + 2.0 18 * c'_ ct_ * 0.0000 0 0. + 2.0 18 * c'_ n_ * 3.2000 2 180. + 2.0 18 * c'_ n_ h_ 1.2000 2 180. + 2.0 18 * c'_ n=_ * 0.9000 2 180. + 2.0 18 * c'_ n=_1 * 0.9000 2 180. + 2.0 18 * c'_ n=_2 * 0.9000 2 180. + 2.0 18 * c'_ n=_3 * 0.9000 2 180. + 2.0 18 * c'_ np_ * 5.0000 2 180. + 2.0 18 * c'_ np_ h 1.0000 2 180. + 2.0 18 * c'_ o_ * 2.2500 2 180. + 2.0 18 * c'_ op_ * 2.2500 2 180. + 2.0 18 * c'_ s_ * 1.5000 2 180. + 2.0 18 * c'_ sp_ * 1.5000 2 180. + 2.0 18 * c'_ si_ * 0.0000 0 0. + 2.0 18 * cp_ cp_ * 3.0000 2 180. + 2.0 18 * cp_ c=_ * 0.5000 2 180. + 2.0 18 * cp_ c=_1 * 0.5000 2 180. + 2.0 18 * cp_ c=_2 * 0.5000 2 180. + 2.0 18 * cp_ c=_3 * 0.5000 2 180. + 2.0 18 * cp_ ct_ * 0.0000 0 0. + 2.0 18 * cp_ na_ * 2.2500 2 180. + 2.0 18 * cp_ n_ * 2.2500 2 180. + 2.0 18 * cp_ np_ * 2.0000 2 180. + 2.0 18 * cp_ np_ h_ 1.0000 2 180. + 2.0 18 * cp_ n=_ * 1.2500 2 180. + 2.0 18 * cp_ n=_1 * 1.2500 2 180. + 2.0 18 * cp_ n=_2 * 1.2500 2 180. + 2.0 18 * cp_ n=_3 * 1.2500 2 180. + 2.0 18 * cp_ o_ * 1.8000 2 180. + 2.0 18 * cp_ o_ h_ 0.7500 2 180. + 2.0 18 * cp_ op_ * 6.0000 2 180. + 2.0 18 * cp_ s_ * 1.5000 2 180. + 2.0 18 * cp_ sp_ * 6.0000 2 180. + 2.0 18 * cp_ si_ * 0.1667 3 0. + 2.0 18 * cp_ p_ * 0.2500 3 0. + 2.0 18 * c=_ c=_ * 4.0750 2 180. + 2.0 18 * c=_3 c=_3 * 4.0750 2 180. + 2.0 18 * c=_1 c=_3 * 4.0750 2 180. + 2.0 18 * c=_2 c=_2 * 3.0000 2 180. + 2.0 18 * c=_1 c=_1 * 0.6250 2 180. + 2.0 18 * c=_1 c=_2 * 0.6250 2 180. + 2.0 18 * c=_2 c=_3 * 0.6250 2 180. + 2.0 18 * c=_ ct_ * 0.0000 0 0. + 2.0 18 * c=_ na_ * 0.0000 0 0. + 2.0 18 * c=_ n_ * 1.2500 2 180. + 2.0 18 * c=_ np_ * 1.5000 2 180. + 2.0 18 * c=_ np_ h_ 0.7500 2 180. + 2.0 18 * c=_1 ct_ * 0.0000 0 0. + 2.0 18 * c=_1 na_ * 0.0000 0 0. + 2.0 18 * c=_1 n_ * 1.2500 2 180. + 2.0 18 * c=_1 np_ * 1.5000 2 180. + 2.0 18 * c=_1 np_ h_ 0.7500 2 180. + 2.0 18 * c=_2 ct_ * 0.0000 0 0. + 2.0 18 * c=_2 na_ * 0.0000 0 0. + 2.0 18 * c=_2 n_ * 1.2500 2 180. + 2.0 18 * c=_2 np_ * 1.5000 2 180. + 2.0 18 * c=_2 np_ h_ 0.7500 2 180. + 2.0 18 * c=_3 ct_ * 0.0000 0 0. + 2.0 18 * c=_3 na_ * 0.0000 0 0. + 2.0 18 * c=_3 n_ * 1.2500 2 180. + 2.0 18 * c=_3 np_ * 1.5000 2 180. + 2.0 18 * c=_3 np_ h_ 0.7500 2 180. + 2.0 18 * c=_ n=_ * 8.1500 2 180. + 2.0 18 * c=_3 n=_3 * 8.1500 2 180. + 2.0 18 * c=_1 n=_3 * 8.1500 2 180. + 2.0 18 * c=_3 n=_1 * 8.1500 2 180. + 2.0 18 * c=_2 n=_2 * 2.5000 2 180. + 2.0 18 * c=_1 n=_1 * 0.6250 2 180. + 2.0 18 * c=_1 n=_2 * 0.6250 2 180. + 2.0 18 * c=_2 n=_1 * 0.6250 2 180. + 2.0 18 * c=_2 n=_3 * 0.6250 2 180. + 2.0 18 * c=_3 n=_2 * 0.6250 2 180. + 2.0 18 * c=_ o_ * 0.9000 2 180. + 2.0 18 * c=_ op_ * 4.0000 2 180. + 2.0 18 * c=_ s_ * 1.5000 2 180. + 2.0 18 * c=_ sp_ * 6.0000 2 180. + 2.0 18 * c=_ si_ * 0.2110 3 0. + 2.0 18 * c=_ p_ * 1.2500 2 180. + 2.0 18 * c=_1 o_ * 0.9000 2 180. + 2.0 18 * c=_1 op_ * 4.0000 2 180. + 2.0 18 * c=_1 s_ * 1.5000 2 180. + 2.0 18 * c=_1 sp_ * 6.0000 2 180. + 2.0 18 * c=_1 si_ * 0.2110 3 0. + 2.0 18 * c=_1 p_ * 1.2500 2 180. + 2.0 18 * c=_2 o_ * 0.9000 2 180. + 2.0 18 * c=_2 op_ * 4.0000 2 180. + 2.0 18 * c=_2 s_ * 1.5000 2 180. + 2.0 18 * c=_2 sp_ * 6.0000 2 180. + 2.0 18 * c=_2 si_ * 0.2110 3 0. + 2.0 18 * c=_2 p_ * 1.2500 2 180. + 2.0 18 * c=_3 o_ * 0.9000 2 180. + 2.0 18 * c=_3 op_ * 4.0000 2 180. + 2.0 18 * c=_3 s_ * 1.5000 2 180. + 2.0 18 * c=_3 sp_ * 6.0000 2 180. + 2.0 18 * c=_3 si_ * 0.2110 3 0. + 2.0 18 * c=_3 p_ * 1.2500 2 180. + 2.0 18 * c+_ n_ * 3.4000 2 180. + 2.0 18 * ct_ ct_ * 0.0000 0 0. + 2.0 18 * ct_ na_ * 0.0000 0 0. + 2.0 18 * ct_ n_ * 0.0000 0 0. + 2.0 18 * ct_ np_ * 0.0000 0 0. + 2.0 18 * ct_ o_ * 0.0000 0 0. + 2.0 18 * ct_ s_ * 0.0000 0 0. + 2.0 18 * ct_ si_ * 0.0000 0 0. + 2.0 18 * na_ na_ * 0.2500 3 0. + 2.0 18 * na_ n_ * 0.0000 0 0. + 2.0 18 * na_ np_ * 0.0000 0 0. + 2.0 18 * na_ n=_ * 0.0000 0 0. + 2.0 18 * na_ n=_1 * 0.0000 0 0. + 2.0 18 * na_ n=_2 * 0.0000 0 0. + 2.0 18 * na_ n=_3 * 0.0000 0 0. + 2.0 18 * na_ o_ * 0.0975 3 0. + 2.0 18 * na_ s_ * 0.0975 3 0. + 2.0 18 * na_ si_ * 0.0667 3 0. + 2.0 18 * n_ n_ * 0.3750 2 180. + 2.0 18 * n_ np_ * 0.7500 2 180. + 2.0 18 * n_ np_ h_ 0.3750 2 180. + 2.0 18 * n_ n=_ * 0.7500 2 180. + 2.0 18 * n_ n=_1 * 0.7500 2 180. + 2.0 18 * n_ n=_2 * 0.7500 2 180. + 2.0 18 * n_ n=_3 * 0.7500 2 180. + 2.0 18 * n_ o_ * 0.5000 2 180. + 2.0 18 * n_ s_ * 0.5000 2 180. + 2.0 18 * n_ si_ * 0.0000 0 0. + 2.0 18 * np_ n=_ * 1.5000 2 180. + 2.0 18 * np_ n=_1 * 1.5000 2 180. + 2.0 18 * np_ n=_2 * 1.5000 2 180. + 2.0 18 * np_ n=_3 * 1.5000 2 180. + 2.0 18 * np_ np_ * 11.0000 2 180. + 2.0 18 * np_ o_ * 1.0000 2 180. + 2.0 18 * np_ op_ * 11.0000 2 180. + 2.0 18 * np_ s_ * 1.0000 2 180. + 2.0 18 * np_ sp_ * 10.0000 2 180. + 2.0 18 * np_ si_ * 0.2500 2 180. + 2.0 18 h_ np_ n=_ * 0.7500 2 180. + 2.0 18 h_ np_ n=_1 * 0.7500 2 180. + 2.0 18 h_ np_ n=_2 * 0.7500 2 180. + 2.0 18 h_ np_ n=_3 * 0.7500 2 180. + 2.0 18 h_ np_ np_ * 5.5000 2 180. + 2.0 18 h_ np_ o_ * 0.5000 2 180. + 2.0 18 h_ np_ op_ * 5.50000 2 180. + 2.0 18 h_ np_ s_ * 0.5000 2 180. + 2.0 18 h_ np_ sp_ * 5.5000 2 180. + 2.0 18 h_ np_ si_ * 0.1250 2 180. + 2.0 18 * n=_ n=_ * 15.0000 2 180. + 2.0 18 * n=_3 n=_3 * 15.0000 2 180. + 2.0 18 * n=_1 n=_3 * 15.0000 2 180. + 2.0 18 * n=_2 n=_2 * 7.5000 2 180. + 2.0 18 * n=_1 n=_1 * 1.5000 2 180. + 2.0 18 * n=_1 n=_2 * 1.5000 2 180. + 2.0 18 * n=_2 n=_3 * 1.5000 2 180. + 2.0 18 * n=_ o_ * 0.7000 2 180. + 2.0 18 * n=_ s_ * 0.7000 2 180. + 2.0 18 * n=_ si_ * 0.2333 2 180. + 2.0 18 * n=_1 o_ * 0.7000 2 180. + 2.0 18 * n=_1 s_ * 0.7000 2 180. + 2.0 18 * n=_1 si_ * 0.2333 2 180. + 2.0 18 * n=_2 o_ * 0.7000 2 180. + 2.0 18 * n=_2 s_ * 0.7000 2 180. + 2.0 18 * n=_2 si_ * 0.2333 2 180. + 2.0 18 * n=_3 o_ * 0.7000 2 180. + 2.0 18 * n=_3 s_ * 0.7000 2 180. + 2.0 18 * n=_3 si_ * 0.2333 2 180. + 2.0 18 * o_ o_ * 1.0000 3 0. + 2.0 18 * o_ s_ * 1.0000 3 0. + 2.0 18 * o_ si_ * 0.3333 3 0. + 2.0 18 * o_ p_ * 0.3750 3 0. + 2.0 18 * s_ s_ * 5.5000 2 0. + 2.0 18 * s_ si_ * 0.2333 3 0. + 2.0 18 * s_ p_ * 0.3750 3 0. + 2.0 18 * si_ si_ * 0.1667 3 0. + 2.0 18 * si_ p_ * 0.0000 3 0. + + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + 2.0 18 * cp_ * * 0.3700 2 180.0000 + 2.0 18 * c=_ * * 11.1000 2 180.0000 + 2.0 18 * n_ * * 0.0500 2 180.0000 + 2.0 18 * np_ * * 0.3700 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 h 7108.4660 32.87076 + 1.0 1 cg 1790340.7240 528.48190 + 1.0 1 o' 272894.7846 498.87880 + 1.0 1 n 2266872.4000 1230.55700 + 1.0 1 c' 2968753.3590 1325.70810 + 1.0 1 c 1981049.2250 1125.99800 + 1.0 1 hn 0.00000001 0.00000 + 1.0 1 s 365906.4000 250.80000 + 1.3 6 s' 1395550.1000 956.80800 + 1.0 1 o* 629358.0000 625.50000 + 1.0 1 h* 0.00000001 0.00000 + 3.4 33 beoh 0.00000001 0.00000 + 1.0 1 p 6025894.0000 2195.60000 + 2.0 20 ca+ 119025.0000 240.25000 + 1.0 1 si 3149175.0000 710.00000 + 1.0 1 f 201106.0000 235.20000 + 1.0 1 cl 1059166.0000 541.00000 + 1.0 1 br 3572030.0000 1195.00000 + 1.0 1 Na 14000.0000 300.00000 + 1.0 1 Cl 25552052.0000 3307.00450 + 1.0 1 Br 34375640.0000 3517.84460 + 1.3 9 ar 2312930.0 1484.0920 + 1.0 1 nu 0.00000001 0.00000 + 3.2 34 py 305.7467 0.00111 + 3.2 34 vy 5798.1994 0.00000 + 3.2 34 ayt 183.7928 20.42565 + 3.2 35 ti4c 33874.9079 0.00025 + 3.2 35 ca2c 430342.8075 1535.58846 + 3.2 36 nh4+ 3832879.5370 2377.46428 + 3.2 36 cly- 5328228.5280 676.85728 + 3.2 36 so4y 0.2431 44.55457 + 3.2 35 sr2c 1097544.2980 0.00000 + 3.2 24 sy 368.5103 0.00118 + 3.1 23 sz 103.8039 0.00069 + 3.2 24 oy 989199.2750 676.85728 + 3.1 23 oz 388611.3727 0.18928 + 3.2 24 ay 2326.0964 2.04660 + 3.1 23 az 278.3910 1690.14959 + 3.1 23 pz 0.1326 874.40119 + 3.1 23 ga 80.9632 0.00000 + 3.1 23 ge 82.8131 27.40220 + 3.1 23 tioc 6915.3989 3262.49972 + 3.1 23 titd 1231.5903 0.00000 + 3.1 23 li+ 1252.1495 0.03437 + 3.2 24 nac+ 224513.0317 2377.46428 + 3.1 23 na+ 67423.6364 0.00046 + 3.1 23 k+ 12886.4561 0.00009 + 3.1 23 rb+ 4300534.1423 6957.88573 + 3.1 23 cs+ 7280468.2656 1021.07213 + 3.2 24 fe2c 56757.5734 2377.46428 + 3.2 24 mg2c 27194.3713 2377.46428 + 3.3 25 mn4c 15940.6170 6429.8290 + 3.3 25 co2c 29906.3803 1995.4833 + 3.3 25 mn3c 2211.2096 0.0138 + 3.3 25 lic+ 1154.3029 0.0000 + 3.3 25 ni2c 8579.4845 0.0000 + 3.1 23 mg2+ 12275.1109 1383.78426 + 3.1 23 ca2+ 300393.7486 432.82651 + 3.1 23 ba2+ 2641062.0890 14.11481 + 3.1 23 cu2+ 8568.2586 0.00071 + 3.1 26 f- 98927.2590 0.18928 + 3.1 23 cl- 536839.0775 0.02976 + 3.1 23 br- 2.8937 0.02976 + 3.1 23 i- 394.6286 0.02976 + 3.1 23 so4 12.9538 3277.36445 + 3.2 24 hocl 0.0046 0.00000 + 3.2 27 pd2+ 7748.8541 0.00000 + 3.4 30 lioh 205.1053 10.45753 + 3.4 30 naoh 12250.6790 75.16294 + 3.4 30 koh 428660.3697 435.04961 + 3.4 30 foh 397492.5026 920.73615 + 3.4 30 cloh 52832487.3113 13268.78826 + 2.1 27 Al 3784321.4254 11699.84934 + 2.1 27 Au 4603936.5046 13692.05223 + 2.1 27 Pb 24856948.1942 23280.48320 + 2.1 27 Ni 955901.6916 6768.92014 + 2.1 27 Pd 2581174.9390 10078.92459 + 2.1 27 Pt 4576819.9618 16963.30818 + 2.1 27 Ag 3712095.6064 10865.51833 + 2.1 27 Cu 1007210.0670 6166.70278 + 2.1 27 Cr 1222517.4049 7523.46700 + 2.1 27 Fe 1186612.1982 7590.28296 + 2.1 27 Li 5192358.6600 9916.81768 + 2.1 27 Mo 5869689.0344 21298.66304 + 2.1 27 W 7876811.6340 27853.23915 + 2.2 29 al 11422865.0000 2282.96606 + + + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 3.0 22 no o- 0.1684 -0.1684 + 3.0 22 no cp -0.1792 0.1792 + 2.0 18 c' cp -0.1792 0.1792 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ci 0.0000 0.0000 + 1.0 1 c n1 0.1000 -0.1000 + 1.0 1 c s1 -0.1000 0.1000 + 1.0 1 c' o- 0.0700 -0.5700 + 1.0 1 ci h -0.2300 0.2300 + 1.0 1 ci ci 0.0000 0.0000 + 1.0 1 ci ni 0.3200 -0.0700 + 1.0 1 cr n 0.3800 -0.3800 + 1.0 1 cr n1 0.5000 0.0000 + 1.0 1 cr n2 0.0000 0.0000 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 n hn -0.2800 0.2800 + 1.0 1 n lp 0.0000 0.0000 + 1.0 1 n1 hn 0.0000 0.5000 + 1.0 1 n1 lp 0.0000 0.0000 + 1.0 1 n2 hn -0.2800 0.2800 + 1.0 1 n2 lp 0.0000 0.0000 + 1.0 1 n3 hn -0.1400 0.1400 + 1.0 1 n3 lp 0.0000 0.0000 + 1.0 1 n4 hn -0.1100 0.3600 + 1.0 1 n4 lp 0.0000 0.0000 + 1.0 1 np hn -0.2800 0.2800 + 1.0 1 np lp 0.0000 0.0000 + 1.0 1 ni hn -0.3600 0.3600 + 1.0 1 ni lp 0.0000 0.0000 + 1.0 1 o ho -0.2233 0.2233 + 1.0 1 o lp 0.0000 0.0000 + 1.0 1 oh ho -0.3500 0.3500 + 1.0 1 oh lp 0.0000 0.0000 + 1.0 1 o* h* -0.4100 0.4100 + 3.4 33 o* beoh 0.0000 0.0000 + 1.0 1 o* lp 0.0000 0.0000 + 1.0 1 o- p -0.8500 0.3500 + 2.0 18 s- p -0.6824 0.1824 + 1.0 1 sh hs -0.1000 0.1000 + 1.0 1 sh lp 0.0000 0.0000 + 1.0 1 s1 s1 0.0000 0.0000 + 1.0 1 h p 0.1000 -0.1000 + 1.3 4 d d 0.0 0.0 + 1.0 1 p lp 0.0000 0.0000 + 1.0 1 f lp 0.0000 0.0000 + 1.0 1 cl lp 0.0000 0.0000 + 1.0 1 br lp 0.0000 0.0000 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c' 0.0000 0.0000 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c c5 0.0000 0.0000 + 1.0 1 c cs 0.0000 0.0000 + 1.0 1 c c= 0.1000 -0.1000 + 1.0 1 c c=1 0.1000 -0.1000 + 1.0 1 c c=2 0.1000 -0.1000 + 2.0 18 c c- 0.0865 -0.0865 + 1.2 3 c ct 0.0400 -0.0400 + 1.0 1 c n3 0.2200 -0.2200 + 1.0 1 c n 0.2200 -0.2200 + 1.0 1 c n2 0.0000 0.0000 + 1.0 1 c n= 0.1100 -0.1100 + 1.0 1 c n=1 0.1100 -0.1100 + 1.0 1 c n=2 0.1100 -0.1100 + 1.0 1 c np 0.1100 -0.1100 + 1.0 1 c n4 0.4200 -0.1700 + 1.3 5 c nt 0.1000 -0.1000 + 2.0 18 c nz 0.3640 -0.3640 + 1.0 1 c o 0.1500 -0.1500 + 1.0 1 c oh 0.0300 -0.0300 + 2.0 18 c oz 0.1742 -0.1742 + 2.0 18 c op 0.3957 -0.3957 + 1.0 1 c s -0.0500 0.0500 + 1.0 1 c sh -0.1000 0.1000 + 2.0 18 c sp 0.1180 -0.1180 + 2.0 18 c s' 0.1180 -0.1180 + 2.0 18 c p -0.0785 0.0785 + 1.0 1 c h -0.1000 0.1000 + 1.0 1 c f 0.2750 -0.2750 + 1.0 1 c cl 0.2260 -0.2260 + 1.0 1 c br 0.1920 -0.1920 + 2.0 18 c i 0.1120 -0.1120 + 1.0 1 c si 0.0000 0.0000 + 2.0 18 c' c' 0.0000 0.0000 + 1.5 11 c' c5 0.0 0.0 + 1.5 11 c' cs 0.0 0.0 + 1.0 1 c' c= 0.0000 0.0000 + 1.0 1 c' c=1 0.0000 0.0000 + 1.0 1 c' c=2 0.0000 0.0000 + 2.0 18 c' c- -0.1368 0.1368 + 2.0 18 c' ct -0.0927 0.0927 + 2.0 18 c' n3 -0.0442 0.0442 + 1.0 1 c' n 0.0000 0.0000 + 1.0 1 c' n2 0.0000 0.0000 + 2.0 18 c' n= 0.0362 -0.0362 + 2.0 18 c' n=1 0.0362 -0.0362 + 2.0 18 c' n=2 0.0362 -0.0362 + 2.0 18 c' np 0.0362 -0.0362 + 2.0 18 c' n4 0.1331 0.1169 + 2.0 18 c' nz 0.1641 -0.1641 + 1.0 1 c' o 0.0300 -0.0300 + 1.0 1 c' oh 0.0300 -0.0300 + 2.0 18 c' oz -0.0135 0.0135 + 1.4 10 c' op 0.0300 -0.0300 + 1.0 1 c' o' 0.3800 -0.3800 + 2.0 18 c' s -0.1528 0.1528 + 2.0 18 c' sh -0.2033 0.2033 + 2.0 18 c' sp -0.1079 0.1079 + 1.3 7 c' s' 0.0 0.0 + 2.0 18 c' p -0.3283 0.3283 + 1.0 1 c' h -0.2132 0.2132 + 2.0 18 c' f 0.1116 -0.1116 + 2.0 18 c' cl -0.0594 0.0594 + 2.0 18 c' br -0.1152 0.1152 + 2.0 18 c' i -0.1291 0.1291 + 2.0 18 c' si -0.4405 0.4405 + 1.0 1 cp cp 0.0000 0.0000 + 1.0 1 cp c5 0.0000 0.0000 + 2.0 18 cp cs 0.0000 0.0000 + 2.0 18 cp c= 0.0000 0.0000 + 2.0 18 cp c=1 0.0000 0.0000 + 2.0 18 cp c=2 0.0000 0.0000 + 2.0 18 cp c- 0.0424 -0.0424 + 2.0 18 cp ct 0.0852 -0.0852 + 2.0 18 cp n3 0.1216 -0.1216 + 1.0 1 cp n 0.1100 -0.1100 + 1.1 2 cp n2 0.1050 -0.1050 + 2.0 18 cp n= 0.1993 -0.1993 + 2.0 18 cp n=1 0.1993 -0.1993 + 2.0 18 cp n=2 0.1993 -0.1993 + 1.0 1 cp np 0.1100 -0.1100 + 2.0 18 cp n4 0.2989 -0.0489 + 2.0 18 cp nz 0.3230 -0.3230 + 1.9 16 cp o 0.0282 -0.0282 + 1.0 1 cp oh 0.0300 -0.0300 + 2.0 18 cp oz 0.1367 -0.1367 + 2.0 18 cp op 0.3583 -0.3583 + 2.0 18 cp o' 0.3583 -0.3583 + 2.0 18 cp s 0.0282 -0.0282 + 2.0 18 cp sh -0.0222 0.0222 + 2.0 18 cp sp 0.0732 -0.0732 + 2.0 18 cp s' 0.0732 -0.0732 + 2.0 18 cp p -0.1267 0.1267 + 1.0 1 cp h -0.1000 0.1000 + 1.0 1 cp f 0.1300 -0.1300 + 1.0 1 cp cl 0.1020 -0.1020 + 1.0 1 cp br 0.0800 -0.0800 + 2.0 18 cp i 0.0642 -0.0642 + 2.0 18 cp si -0.2270 0.2270 + 1.0 1 c5 c5 0.0000 0.0000 + 1.3 6 c5 cs 0.0000 0.0000 + 2.0 18 c5 c= 0.0000 0.0000 + 2.0 18 c5 c=1 0.0000 0.0000 + 2.0 18 c5 c=2 0.0000 0.0000 + 2.0 18 c5 c- 0.0424 -0.0424 + 2.0 18 c5 ct 0.0852 -0.0852 + 2.0 18 c5 n3 0.1216 -0.1216 + 1.4 10 c5 n 0.1100 -0.1100 + 2.0 18 c5 n2 0.1993 -0.1993 + 2.0 18 c5 n= 0.1993 -0.1993 + 2.0 18 c5 n=1 0.1993 -0.1993 + 2.0 18 c5 n=2 0.1993 -0.1993 + 1.0 1 c5 np 0.1400 -0.1400 + 2.0 18 c5 n4 0.2989 -0.0489 + 2.0 18 c5 nz 0.3230 -0.3230 + 1.2 3 c5 o 0.1100 -0.1100 + 2.0 18 c5 oh 0.0297 -0.0297 + 2.0 18 c5 oz 0.1367 -0.1367 + 1.3 8 c5 op 0.1100 -0.1100 + 2.0 18 c5 o' 0.3583 -0.3583 + 1.2 3 c5 s -0.1500 0.1500 + 2.0 18 c5 sh -0.0222 0.0222 + 2.0 18 c5 sp 0.0732 -0.0732 + 2.0 18 c5 s' 0.0732 -0.0732 + 2.0 18 c5 p -0.1267 0.1267 + 1.0 1 c5 h -0.1300 0.1300 + 2.0 18 c5 f 0.2589 -0.2589 + 2.0 18 c5 cl 0.1163 -0.1163 + 2.0 18 c5 br 0.0725 -0.0725 + 2.0 18 c5 i 0.0642 -0.0642 + 2.0 18 c5 si -0.2270 0.2270 + 2.0 18 cs cs 0.0000 0.0000 + 2.0 18 cs c= 0.0000 0.0000 + 2.0 18 cs c=1 0.0000 0.0000 + 2.0 18 cs c=2 0.0000 0.0000 + 2.0 18 cs c- 0.0424 -0.0424 + 2.0 18 cs ct 0.0852 -0.0852 + 2.0 18 cs n3 0.1216 -0.1216 + 2.0 18 cs n 0.1993 -0.1993 + 2.0 18 cs n2 0.1993 -0.1993 + 2.0 18 cs n= 0.1993 -0.1993 + 2.0 18 cs n=1 0.1993 -0.1993 + 2.0 18 cs n=2 0.1993 -0.1993 + 2.0 18 cs np 0.1993 -0.1993 + 2.0 18 cs n4 0.2989 -0.0489 + 2.0 18 cs nz 0.3230 -0.3230 + 2.0 18 cs o 0.1367 -0.1367 + 2.0 18 cs oh 0.0297 -0.0297 + 2.0 18 cs oz 0.1367 -0.1367 + 2.0 18 cs op 0.3583 -0.3583 + 2.0 18 cs o' 0.3583 -0.3583 + 2.0 18 cs s 0.0282 -0.0282 + 2.0 18 cs sh -0.0222 0.0222 + 1.3 6 cs sp -0.1500 0.1500 + 2.0 18 cs s' 0.0732 -0.0732 + 2.0 18 cs p -0.1267 0.1267 + 1.3 6 cs h -0.1300 0.1300 + 2.0 18 cs f 0.2589 -0.2589 + 2.0 18 cs cl 0.1163 -0.1163 + 2.0 18 cs br 0.0725 -0.0725 + 2.0 18 cs i 0.0642 -0.0642 + 2.0 18 cs si -0.2270 0.2270 + 1.0 1 c= c= 0.0000 0.0000 + 2.0 18 c= c=1 0.0000 0.0000 + 2.0 18 c= c=2 0.0000 0.0000 + 2.0 18 c= c- 0.0424 -0.0424 + 2.0 18 c= ct 0.0852 -0.0852 + 2.0 18 c= n3 0.1216 -0.1216 + 2.0 18 c= n 0.1993 -0.1993 + 2.0 18 c= n2 0.1993 -0.1993 + 1.0 1 c= n= 0.3000 -0.3000 + 1.0 1 c= n=1 0.3000 -0.3000 + 1.0 1 c= n=2 0.3000 -0.3000 + 2.0 18 c= np 0.1993 -0.1993 + 2.0 18 c= n4 0.2989 -0.0489 + 2.0 18 c= nz 0.3230 -0.3230 + 2.0 18 c= o 0.1367 -0.1367 + 2.0 18 c= oh 0.0297 -0.0297 + 2.0 18 c= oz 0.1367 -0.1367 + 2.0 18 c= op 0.3583 -0.3583 + 2.0 18 c= o' 0.3583 -0.3583 + 2.0 18 c= s 0.0282 -0.0282 + 2.0 18 c= sh -0.0222 0.0222 + 2.0 18 c= sp 0.0732 -0.0732 + 2.0 18 c= s' 0.0732 -0.0732 + 2.0 18 c= p -0.1267 0.1267 + 1.0 1 c= h -0.1000 0.1000 + 2.0 18 c= f 0.2589 -0.2589 + 2.0 18 c= cl 0.1163 -0.1163 + 2.0 18 c= br 0.0725 -0.0725 + 2.0 18 c= i 0.0642 -0.0642 + 2.0 18 c= si -0.2270 0.2270 + 2.0 18 c=1 c=1 0.0000 0.0000 + 2.0 18 c=1 c=2 0.0000 0.0000 + 2.0 18 c=1 c- 0.0424 -0.0424 + 2.0 18 c=1 ct 0.0852 -0.0852 + 2.0 18 c=1 n3 0.1216 -0.1216 + 2.0 18 c=1 n 0.1993 -0.1993 + 2.0 18 c=1 n2 0.1993 -0.1993 + 1.0 1 c=1 n= 0.3000 -0.3000 + 1.0 1 c=1 n=1 0.3000 -0.3000 + 1.0 1 c=1 n=2 0.3000 -0.3000 + 2.0 18 c=1 np 0.1993 -0.1993 + 2.0 18 c=1 n4 0.2989 -0.0489 + 2.0 18 c=1 nz 0.3230 -0.3230 + 2.0 18 c=1 o 0.1367 -0.1367 + 2.0 18 c=1 oh 0.0297 -0.0297 + 2.0 18 c=1 oz 0.1367 -0.1367 + 2.0 18 c=1 op 0.3583 -0.3583 + 2.0 18 c=1 o' 0.3583 -0.3583 + 2.0 18 c=1 s 0.0282 -0.0282 + 2.0 18 c=1 sh -0.0222 0.0222 + 2.0 18 c=1 sp 0.0732 -0.0732 + 2.0 18 c=1 s' 0.0732 -0.0732 + 2.0 18 c=1 p -0.1267 0.1267 + 1.0 1 c=1 h -0.1000 0.1000 + 2.0 18 c=1 f 0.2589 -0.2589 + 2.0 18 c=1 cl 0.1163 -0.1163 + 2.0 18 c=1 br 0.0725 -0.0725 + 2.0 18 c=1 i 0.0642 -0.0642 + 2.0 18 c=1 si -0.2270 0.2270 + 2.0 18 c=2 c=2 0.0000 0.0000 + 2.0 18 c=2 c- 0.0424 -0.0424 + 2.0 18 c=2 ct 0.0852 -0.0852 + 2.0 18 c=2 n3 0.1216 -0.1216 + 2.0 18 c=2 n 0.1993 -0.1993 + 2.0 18 c=2 n2 0.1993 -0.1993 + 1.0 1 c=2 n= 0.3000 -0.3000 + 1.0 1 c=2 n=1 0.3000 -0.3000 + 1.0 1 c=2 n=2 0.3000 -0.3000 + 2.0 18 c=2 np 0.1993 -0.1993 + 2.0 18 c=2 n4 0.2989 -0.0489 + 2.0 18 c=2 nz 0.3230 -0.3230 + 2.0 18 c=2 o 0.1367 -0.1367 + 2.0 18 c=2 oh 0.0297 -0.0297 + 2.0 18 c=2 oz 0.1367 -0.1367 + 2.0 18 c=2 op 0.3583 -0.3583 + 2.0 18 c=2 o' 0.3583 -0.3583 + 2.0 18 c=2 s 0.0282 -0.0282 + 2.0 18 c=2 sh -0.0222 0.0222 + 2.0 18 c=2 sp 0.0732 -0.0732 + 2.0 18 c=2 s' 0.0732 -0.0732 + 2.0 18 c=2 p -0.1267 0.1267 + 1.0 1 c=2 h -0.1000 0.1000 + 2.0 18 c=2 f 0.2589 -0.2589 + 2.0 18 c=2 cl 0.1163 -0.1163 + 2.0 18 c=2 br 0.0725 -0.0725 + 2.0 18 c=2 i 0.0642 -0.0642 + 2.0 18 c=2 si -0.2270 0.2270 + 2.0 18 c- c- 0.0000 0.0000 + 2.0 18 c- ct 0.0432 -0.0432 + 2.0 18 c- n3 0.0824 -0.0824 + 2.0 18 c- n 0.1607 -0.1607 + 2.0 18 c- n2 0.1607 -0.1607 + 2.0 18 c- n= 0.1607 -0.1607 + 2.0 18 c- n=1 0.1607 -0.1607 + 2.0 18 c- n=2 0.1607 -0.1607 + 2.0 18 c- np 0.1607 -0.1607 + 2.0 18 c- n4 0.2597 -0.0097 + 2.0 18 c- nz 0.2854 -0.2854 + 2.0 18 c- o 0.1012 -0.1012 + 2.0 18 c- oh -0.0058 0.0058 + 2.0 18 c- oz 0.1012 -0.1012 + 2.0 18 c- op 0.3241 -0.3241 + 2.0 18 c- o' 0.3241 -0.3241 + 2.0 18 c- s -0.0146 0.0146 + 2.0 18 c- sh -0.0650 0.0650 + 2.0 18 c- sp 0.0304 -0.0304 + 2.0 18 c- s' 0.0304 -0.0304 + 2.0 18 c- s- -0.1223 -0.3777 + 2.0 18 c- p -0.1744 0.1744 + 2.0 18 c- h -0.1549 0.1549 + 2.0 18 c- f 0.2241 -0.2241 + 2.0 18 c- cl 0.0747 -0.0747 + 2.0 18 c- br 0.0281 -0.0281 + 2.0 18 c- i 0.0185 -0.0185 + 2.0 18 c- si -0.2775 0.2775 + 2.0 18 ct ct 0.0000 0.0000 + 2.0 18 ct n3 0.0419 -0.0419 + 2.0 18 ct n 0.1204 -0.1204 + 2.0 18 ct n2 0.1204 -0.1204 + 2.0 18 ct n= 0.1204 -0.1204 + 2.0 18 ct n=1 0.1204 -0.1204 + 2.0 18 ct n=2 0.1204 -0.1204 + 2.0 18 ct np 0.1204 -0.1204 + 2.0 18 ct n4 0.2181 0.0319 + 2.0 18 ct nz 0.2454 -0.2454 + 2.0 18 ct o 0.0644 -0.0644 + 2.0 18 ct oh -0.0420 0.0420 + 2.0 18 ct oz 0.0644 -0.0644 + 2.0 18 ct op 0.2874 -0.2874 + 2.0 18 ct o' 0.2874 -0.2874 + 2.0 18 ct s -0.0581 0.0581 + 2.0 18 ct sh -0.1082 0.1082 + 2.0 18 ct sp -0.0135 0.0135 + 2.0 18 ct s' -0.0135 0.0135 + 2.0 18 ct p -0.2216 0.2216 + 1.2 3 ct h -0.2000 0.2000 + 2.0 18 ct f 0.1873 -0.1873 + 2.0 18 ct cl 0.0319 -0.0319 + 2.0 18 ct br -0.0173 0.0173 + 2.0 18 ct i -0.0281 0.0281 + 2.0 18 ct si -0.3266 0.3266 + 2.0 18 n3 n3 0.0000 0.0000 + 2.0 18 n3 n 0.0742 -0.0742 + 2.0 18 n3 n2 0.0742 -0.0742 + 2.0 18 n3 n= 0.0742 -0.0742 + 2.0 18 n3 n=1 0.0742 -0.0742 + 2.0 18 n3 n=2 0.0742 -0.0742 + 2.0 18 n3 np 0.0742 -0.0742 + 2.0 18 n3 n4 0.1650 0.0850 + 2.0 18 n3 nz 0.1927 -0.1927 + 2.0 18 n3 o 0.0249 -0.0249 + 2.0 18 n3 oh -0.0754 0.0754 + 2.0 18 n3 oz 0.0249 -0.0249 + 2.0 18 n3 op 0.2369 -0.2369 + 2.0 18 n3 o' 0.2369 -0.2369 + 2.0 18 n3 s -0.0967 0.0967 + 2.0 18 n3 sh -0.1434 0.1434 + 2.0 18 n3 sp -0.0551 0.0551 + 2.0 18 n3 s' -0.0551 0.0551 + 2.0 18 n3 p -0.2518 0.2518 + 2.0 18 n3 h -0.2386 0.2386 + 2.0 18 n3 f 0.1415 -0.1415 + 2.0 18 n3 cl -0.0117 0.0117 + 2.0 18 n3 br -0.0601 0.0601 + 2.0 18 n3 i -0.0714 0.0714 + 2.0 18 n3 si -0.3501 0.3501 + 2.0 18 n n 0.0000 0.0000 + 2.0 18 n n2 0.0000 0.0000 + 2.0 18 n n= 0.0000 0.0000 + 2.0 18 n n=1 0.0000 0.0000 + 2.0 18 n n=2 0.0000 0.0000 + 2.0 18 n np 0.0000 0.0000 + 2.0 18 n n4 0.0883 0.1617 + 2.0 18 n nz 0.1186 -0.1186 + 2.0 18 n o -0.0432 0.0432 + 2.0 18 n oh -0.1421 0.1421 + 2.0 18 n oz -0.0432 0.0432 + 2.0 18 n op 0.1684 -0.1684 + 2.0 18 n o' 0.1684 -0.1684 + 2.0 18 n s -0.1755 0.1755 + 2.0 18 n sh -0.2214 0.2214 + 2.0 18 n sp -0.1346 0.1346 + 2.0 18 n s' -0.1346 0.1346 + 2.0 18 n p -0.3359 0.3359 + 2.0 18 n h -0.3278 0.3278 + 2.0 18 n f 0.0731 -0.0731 + 2.0 18 n cl -0.0897 0.0897 + 2.0 18 n br -0.1422 0.1422 + 2.0 18 n i -0.1554 0.1554 + 2.0 18 n si -0.4367 0.4367 + 2.0 18 n2 n2 0.0000 0.0000 + 2.0 18 n2 n= 0.0000 0.0000 + 2.0 18 n2 n=1 0.0000 0.0000 + 2.0 18 n2 n=2 0.0000 0.0000 + 2.0 18 n2 np 0.0000 0.0000 + 2.0 18 n2 n4 0.0883 0.1617 + 2.0 18 n2 nz 0.1186 -0.1186 + 2.0 18 n2 o -0.0432 0.0432 + 2.0 18 n2 oh -0.1421 0.1421 + 2.0 18 n2 oz -0.0432 0.0432 + 2.0 18 n2 op 0.1684 -0.1684 + 2.0 18 n2 o' 0.1684 -0.1684 + 2.0 18 n2 s -0.1755 0.1755 + 2.0 18 n2 sh -0.2214 0.2214 + 2.0 18 n2 sp -0.1346 0.1346 + 2.0 18 n2 s' -0.1346 0.1346 + 2.0 18 n2 p -0.3359 0.3359 + 2.0 18 n2 h -0.3278 0.3278 + 2.0 18 n2 f 0.0731 -0.0731 + 2.0 18 n2 cl -0.0897 0.0897 + 2.0 18 n2 br -0.1422 0.1422 + 2.0 18 n2 i -0.1554 0.1554 + 2.0 18 n2 si -0.4367 0.4367 + 2.0 18 n= n= 0.0000 0.0000 + 2.0 18 n= n=1 0.0000 0.0000 + 2.0 18 n= n=2 0.0000 0.0000 + 2.0 18 n= np 0.0000 0.0000 + 2.0 18 n= n4 0.0883 0.1617 + 2.0 18 n= nz 0.1186 -0.1186 + 2.0 18 n= o -0.0432 0.0432 + 2.0 18 n= oh -0.1421 0.1421 + 2.0 18 n= oz -0.0432 0.0432 + 2.0 18 n= op 0.1684 -0.1684 + 2.0 18 n= o' 0.1684 -0.1684 + 2.0 18 n= o- 0.1684 -0.1684 + 2.0 18 n= s -0.1755 0.1755 + 2.0 18 n= sh -0.2214 0.2214 + 2.0 18 n= sp -0.1346 0.1346 + 2.0 18 n= s' -0.1346 0.1346 + 2.0 18 n= p -0.3359 0.3359 + 2.0 18 n= h -0.3278 0.3278 + 2.0 18 n= f 0.0731 -0.0731 + 2.0 18 n= cl -0.0897 0.0897 + 2.0 18 n= br -0.1422 0.1422 + 2.0 18 n= i -0.1554 0.1554 + 2.0 18 n= si -0.4367 0.4367 + 2.0 18 n=1 n=1 0.0000 0.0000 + 2.0 18 n=1 n=2 0.0000 0.0000 + 2.0 18 n=1 np 0.0000 0.0000 + 2.0 18 n=1 n4 0.0883 0.1617 + 2.0 18 n=1 nz 0.1186 -0.1186 + 2.0 18 n=1 o -0.0432 0.0432 + 2.0 18 n=1 oh -0.1421 0.1421 + 2.0 18 n=1 oz -0.0432 0.0432 + 2.0 18 n=1 op 0.1684 -0.1684 + 2.0 18 n=1 o' 0.1684 -0.1684 + 2.0 18 n=1 s -0.1755 0.1755 + 2.0 18 n=1 sh -0.2214 0.2214 + 2.0 18 n=1 sp -0.1346 0.1346 + 2.0 18 n=1 s' -0.1346 0.1346 + 2.0 18 n=1 p -0.3359 0.3359 + 2.0 18 n=1 h -0.3278 0.3278 + 2.0 18 n=1 f 0.0731 -0.0731 + 2.0 18 n=1 cl -0.0897 0.0897 + 2.0 18 n=1 br -0.1422 0.1422 + 2.0 18 n=1 i -0.1554 0.1554 + 2.0 18 n=1 si -0.4367 0.4367 + 2.0 18 n=2 n=2 0.0000 0.0000 + 2.0 18 n=2 np 0.0000 0.0000 + 2.0 18 n=2 n4 0.0883 0.1617 + 2.0 18 n=2 nz 0.1186 -0.1186 + 2.0 18 n=2 o -0.0432 0.0432 + 2.0 18 n=2 oh -0.1421 0.1421 + 2.0 18 n=2 oz -0.0432 0.0432 + 2.0 18 n=2 op 0.1684 -0.1684 + 2.0 18 n=2 o' 0.1684 -0.1684 + 2.0 18 n=2 s -0.1755 0.1755 + 2.0 18 n=2 sh -0.2214 0.2214 + 2.0 18 n=2 sp -0.1346 0.1346 + 2.0 18 n=2 s' -0.1346 0.1346 + 2.0 18 n=2 p -0.3359 0.3359 + 2.0 18 n=2 h -0.3278 0.3278 + 2.0 18 n=2 f 0.0731 -0.0731 + 2.0 18 n=2 cl -0.0897 0.0897 + 2.0 18 n=2 br -0.1422 0.1422 + 2.0 18 n=2 i -0.1554 0.1554 + 2.0 18 n=2 si -0.4367 0.4367 + 2.0 18 np np 0.0000 0.0000 + 2.0 18 np n4 0.0883 0.1617 + 2.0 18 np nz 0.1186 -0.1186 + 2.0 18 np o -0.0432 0.0432 + 2.0 18 np oh -0.1421 0.1421 + 2.0 18 np oz -0.0432 0.0432 + 2.0 18 np op 0.1684 -0.1684 + 2.0 18 np o' 0.1684 -0.1684 + 2.0 18 np o- 0.1684 -0.1684 + 2.0 18 np s -0.1755 0.1755 + 2.0 18 np sh -0.2214 0.2214 + 2.0 18 np sp -0.1346 0.1346 + 2.0 18 np s' -0.1346 0.1346 + 2.0 18 np p -0.3359 0.3359 + 2.0 18 np h -0.3278 0.3278 + 2.0 18 np f 0.0731 -0.0731 + 2.0 18 np cl -0.0897 0.0897 + 2.0 18 np br -0.1422 0.1422 + 2.0 18 np i -0.1554 0.1554 + 2.0 18 np si -0.4367 0.4367 + 2.0 18 n4 n4 0.2500 0.2500 + 2.0 18 n4 nz 0.2842 -0.0342 + 2.0 18 n4 o 0.1245 0.1255 + 2.0 18 n4 oh 0.0242 0.2258 + 2.0 18 n4 oz 0.1245 0.1255 + 2.0 18 n4 op 0.3418 -0.0918 + 2.0 18 n4 o' 0.3418 -0.0918 + 2.0 18 n4 s -0.0257 0.2757 + 2.0 18 n4 sh -0.0723 0.3223 + 2.0 18 n4 sp 0.0159 0.2341 + 2.0 18 n4 s' 0.0159 0.2341 + 2.0 18 n4 p -0.1994 0.4494 + 2.0 18 n4 h -0.1978 0.4478 + 2.0 18 n4 f 0.2438 0.0062 + 2.0 18 n4 cl 0.0642 0.1858 + 2.0 18 n4 br 0.0048 0.2452 + 2.0 18 n4 i -0.0114 0.2614 + 2.0 18 n4 si -0.3083 0.5583 + 1.3 4 nz nz 0.0 0.0 + 2.0 18 nz o -0.1523 0.1523 + 2.0 18 nz oh -0.2490 0.2490 + 2.0 18 nz oz -0.1523 0.1523 + 2.0 18 nz op 0.0585 -0.0585 + 2.0 18 nz o' 0.0585 -0.0585 + 2.0 18 nz s -0.3010 0.3010 + 2.0 18 nz sh -0.3457 0.3457 + 2.0 18 nz sp -0.2612 0.2612 + 2.0 18 nz s' -0.2612 0.2612 + 2.0 18 nz p -0.4691 0.4691 + 2.0 18 nz h -0.4688 0.4688 + 2.0 18 nz f -0.0367 0.0367 + 2.0 18 nz cl -0.2141 0.2141 + 2.0 18 nz br -0.2727 0.2727 + 2.0 18 nz i -0.2889 0.2889 + 2.0 18 nz si -0.5738 0.5738 + 1.3 4 o o 0.0 0.0 + 2.0 18 o oh -0.0921 0.0921 + 2.0 18 o oz 0.0000 0.0000 + 2.0 18 o op 0.1962 -0.1962 + 2.0 18 o s -0.1143 0.1143 + 2.0 18 o sh -0.1565 0.1565 + 2.0 18 o sp -0.0766 0.0766 + 2.0 18 o s' -0.0766 0.0766 + 1.0 1 o p -0.3500 0.3500 + 2.0 18 o h -0.2432 0.2432 + 2.0 18 o f 0.1077 -0.1077 + 2.0 18 o cl -0.0367 0.0367 + 2.0 18 o br -0.0818 0.0818 + 2.0 18 o i -0.0924 0.0924 + 1.0 1 o si -0.1500 0.1500 + 2.0 18 oh oh 0.0000 0.0000 + 2.0 18 oh oz 0.0921 -0.0921 + 2.0 18 oh op 0.2853 -0.2853 + 2.0 18 oh s -0.0063 0.0063 + 2.0 18 oh sh -0.0485 0.0485 + 2.0 18 oh sp 0.0313 -0.0313 + 2.0 18 oh s' 0.0313 -0.0313 + 1.0 1 oh p -0.1500 0.1500 + 2.0 18 oh h -0.1190 0.1190 + 2.0 18 oh f 0.1983 -0.1983 + 2.0 18 oh cl 0.0686 -0.0686 + 2.0 18 oh br 0.0295 -0.0295 + 2.0 18 oh i 0.0216 -0.0216 + 2.0 18 oh si -0.2188 0.2188 + 2.0 18 oz oz 0.0000 0.0000 + 2.0 18 oz op 0.1962 -0.1962 + 2.0 18 oz s -0.1143 0.1143 + 2.0 18 oz sh -0.1565 0.1565 + 2.0 18 oz sp -0.0766 0.0766 + 2.0 18 oz s' -0.0766 0.0766 + 2.0 18 oz p -0.2548 0.2548 + 2.0 18 oz h -0.2432 0.2432 + 2.0 18 oz f 0.1077 -0.1077 + 2.0 18 oz cl -0.0367 0.0367 + 2.0 18 oz br -0.0818 0.0818 + 2.0 18 oz i -0.0924 0.0924 + 2.0 18 oz si -0.3425 0.3425 + 2.0 18 op op 0.0000 0.0000 + 2.0 18 op s -0.3386 0.3386 + 2.0 18 op sh -0.3791 0.3791 + 2.0 18 op sp -0.3024 0.3024 + 2.0 18 op s' -0.3024 0.3024 + 2.0 18 op p -0.4933 0.4933 + 2.0 18 op h -0.4943 0.4943 + 2.0 18 op f -0.0888 0.0888 + 2.0 18 op cl -0.2585 0.2585 + 2.0 18 op br -0.3140 0.3140 + 2.0 18 op i -0.3297 0.3297 + 2.0 18 op si -0.5883 0.5883 + 2.0 18 o' o' 0.0000 0.0000 + 2.0 18 o' s -0.3386 0.3386 + 2.0 18 o' sh -0.3791 0.3791 + 2.0 18 o' sp -0.3024 0.3024 + 2.0 18 o' s' -0.3024 0.3024 + 1.0 1 o' p -0.8500 0.3500 + 2.0 18 o' h -0.4943 0.4943 + 2.0 18 o' f -0.0888 0.0888 + 2.0 18 o' cl -0.2585 0.2585 + 2.0 18 o' br -0.3140 0.3140 + 2.0 18 o' i -0.3297 0.3297 + 2.0 18 o' si -0.5883 0.5883 + 1.0 1 s s 0.0000 0.0000 + 2.0 18 s sh -0.0509 0.0509 + 2.0 18 s sp 0.0455 -0.0455 + 2.0 18 s s' 0.0455 -0.0455 + 2.0 18 s p -0.1600 0.1600 + 2.0 18 s h -0.1392 0.1392 + 2.0 18 s f 0.2380 -0.2380 + 2.0 18 s cl 0.0898 -0.0898 + 2.0 18 s br 0.0437 -0.0437 + 2.0 18 s i 0.0345 -0.0345 + 2.0 18 s si -0.2634 0.2634 + 2.0 18 sh sh 0.0000 0.0000 + 2.0 18 sh sp 0.0964 -0.0964 + 2.0 18 sh s' 0.0964 -0.0964 + 2.0 18 sh p -0.1032 0.1032 + 2.0 18 sh h -0.0787 0.0787 + 2.0 18 sh f 0.2794 -0.2794 + 2.0 18 sh cl 0.1392 -0.1392 + 2.0 18 sh br 0.0966 -0.0966 + 2.0 18 sh i 0.0889 -0.0889 + 2.0 18 sh si -0.2032 0.2032 + 2.0 18 sp sp 0.0000 0.0000 + 2.0 18 sp s' 0.0000 0.0000 + 2.0 18 sp p -0.2106 0.2106 + 2.0 18 sp h -0.1932 0.1932 + 2.0 18 sp f 0.2011 -0.2011 + 2.0 18 sp cl 0.0457 -0.0457 + 2.0 18 sp br -0.0034 0.0034 + 2.0 18 sp i -0.0140 0.0140 + 2.0 18 sp si -0.3172 0.3172 + 2.0 18 s' s' 0.0000 0.0000 + 2.0 18 s' p -0.2106 0.2106 + 2.0 18 s' h -0.1932 0.1932 + 2.0 18 s' f 0.2011 -0.2011 + 2.0 18 s' cl 0.0457 -0.0457 + 2.0 18 s' br -0.0034 0.0034 + 2.0 18 s' i -0.0140 0.0140 + 2.0 18 s' si -0.3172 0.3172 + 2.0 18 p p 0.0000 0.0000 + 2.0 18 p h 0.0356 -0.0356 + 2.0 18 p f 0.3869 -0.3869 + 2.0 18 p cl 0.2544 -0.2544 + 2.0 18 p br 0.2156 -0.2156 + 2.0 18 p i 0.2110 -0.2110 + 2.0 18 p si -0.1069 0.1069 + 1.3 4 h h 0.0 0.0 + 2.0 18 h f 0.3823 -0.3823 + 2.0 18 h cl 0.2404 -0.2404 + 2.0 18 h br 0.1978 -0.1978 + 2.0 18 h i 0.1923 -0.1923 + 1.0 1 h si 0.0200 -0.0200 + 1.3 4 f f 0.0 0.0 + 2.0 18 f cl -0.1589 0.1589 + 2.0 18 f br -0.2099 0.2099 + 2.0 18 f i -0.2234 0.2234 + 2.0 18 f si -0.4789 0.4789 + 1.3 4 cl cl 0.0 0.0 + 2.0 18 cl br -0.0507 0.0507 + 2.0 18 cl i -0.0623 0.0623 + 2.0 18 cl si -0.3598 0.3598 + 1.3 4 br br 0.0 0.0 + 2.0 18 br i -0.0110 0.0110 + 2.0 18 br si -0.3272 0.3272 + 1.3 4 i i 0.0 0.0 + 2.0 18 i si -0.3263 0.3263 + 2.0 18 si si 0.0000 0.0000 + 3.2 34 oy py -1.0000 1.0000 + 3.2 34 oy vy -1.0000 1.0000 + 3.2 35 oy ti4c -1.0000 1.0000 + 3.2 35 oy ca2c -1.0000 1.0000 + 3.2 36 oy cly- -1.0000 1.0000 + 3.2 36 oy so4y -1.0000 1.0000 + 3.2 36 oy nh4+ -1.0000 1.0000 + 3.2 35 oy sr2c -1.0000 1.0000 + 3.2 34 oy ayt -1.0000 1.0000 + 3.2 24 oy sy -1.0000 1.0000 + 3.1 23 oz sz -0.6000 0.6000 + 3.2 24 oy ay -1.0000 1.0000 + 3.1 23 oz az -0.6000 0.6000 + 3.1 23 oz pz -0.6000 0.6000 + 3.1 23 oz ga -0.6000 0.6000 + 3.1 23 oz ge -0.6000 0.6000 + 3.1 23 oz tioc -0.6000 0.6000 + 3.1 23 oz titd -0.6000 0.6000 + 3.1 23 oz li+ -0.6000 0.6000 + 3.2 24 oy nac+ -1.0000 1.0000 + 3.1 23 oz na+ -0.6000 0.6000 + 3.1 23 oz k+ -0.6000 0.6000 + 3.1 23 oz rb+ -0.6000 0.6000 + 3.1 23 oz cs+ -0.6000 0.6000 + 3.2 24 oy mg2c -1.0000 1.0000 + 3.3 25 oy mn4c -1.0000 1.0000 + 3.3 25 oy mn3c -1.0000 1.0000 + 3.3 25 oy co2c -1.0000 1.0000 + 3.3 25 oy ni2c -1.0000 1.0000 + 3.3 25 oy lic+ -1.0000 1.0000 + 3.1 23 oz mg2+ -0.6000 0.6000 + 3.1 23 oz ca2+ -0.6000 0.6000 + 3.1 23 oz ba2+ -0.6000 0.6000 + 3.1 23 oz cu2+ -0.6000 0.6000 + 3.2 24 oy fe2c -1.0000 1.0000 + 3.1 26 oz f- -0.6000 0.6000 + 3.1 23 oz cl- -0.6000 0.6000 + 3.1 23 oz br- -0.6000 0.6000 + 3.1 23 oz i- -0.6000 0.6000 + 3.1 23 oz so4 -0.6000 0.6000 + 3.2 24 oy hocl -1.0000 1.0000 + 3.2 27 oy pd2+ -1.0000 1.0000 + +#reference 1 +CVFF forcefield file in new format, converted from original format +file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6 +September 1990 +@Author Biosym Technologies, Inc. +@Date 13-December-90 + +#reference 2 +Lone pair lp had incorrect mass of 0.001097. +Bond increment for n2 cp had the wrong sign. +@Author Jon Hurley +@Date 13-December-90 + +#reference 3 +Adding bond increments for ct, nt bonded to reasonable atoms. +Adding bond increments for c5-o in furan +Adding bond increments for c5-s in thiofuran +In all cases using MOPAC charges as a guide, coupled with preexisting +bond increments in CVFF which leave little flexibility. +@Author Paul Saxe +@Date 13-December-90 + +#reference 4 +Parameters derived from diatomic bond length and stretching data from +Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van +Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and +Physics, 54th Edition, 1973-1974. +@Author Paul Saxe +@Date 28-February-91 + +#reference 5 +Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym. +The angle parameter force constants are only approximate. Note that +CVFF has zero torsion parameters defined for these interactions, since +they are linear. The zero forces the torsion to be skipped, which is +needed since linear torsions are not well defined. +@Author Paul Saxe +@Date 28-February-91 + +#reference 6 +Parameters for thiophene type sulfur derived by Kit Lau, Biosym. +These parameters replace those in reference 3, which used c5 and s as +the atoms types. +@Author Kit Lau +@Date 28-February-91 + +#reference 7 +Parameters for thioketone type sulfur derived by Kit Lau, Biosym, +partly derived from parameters given in S. Dasgupta and W. A. Goddard +III, J. Chem. Phys. 90, 7207 (1989). +@Author Kit Lau +@Date 28-February-91 + +#reference 8 +Changing parameters so that O in aromatic rings, e.g. furan, is "op" +rather than "o". The parameters are not yet complete in this version +and must be worked on in the future. +@Author Paul Saxe +@Date 28-February-91 + +#reference 9 +Argon nonbond parameters from +D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant +temperature and constant pressure ensembles in molecular dynamics +simulations of atomic liquids", Molecular Physics, 51, 1243 (1984). +@Author Paul Saxe +@Date 28-February-91 + +#reference 10 +Adding two bond increments: c5-n in analogy to cp-n, and c'-op the +same as c'-o so that the charges can be assigned as the were in the +past before some "o"'s became "op"'s. These increments are approximate. +@Author Paul Saxe +@Date 12-March-91 + +#reference 11 +Adding zero increments for c' - c5 or cs bonds. +@Author Paul Saxe +@Date 19-March-91 + +#reference 12 +Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to +zero because it is linear. +@Author Paul Saxe +@Date 17-July-91 + +#reference 13 +Changing the form of the out-of-plane automatic parameters to reflect +the documentation. +@Author Jon Hurley +@Date 15-Oct-91 + +#reference 14 +Adding in three new atom types: pz, oz and sz for catalysis to server +as stubs for user modification. Currently there are simply parameters +for silicate, copied directly from previous si and o parameters. +@Author Paul Saxe +@Date 07-Nov-91 + +#reference 15 +Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier +around bond cp-o in anisole matches the experimental value ~3.0kcal/mole +and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0 +@Author Shenghua Shi +@Date 28-Feb-92 + +#reference 16 +Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91) +@Author Shenghua Shi +@Date 3-March-92 + +#reference 17 +Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, +to fit the ab initio results (from polymer). +@Author Shenghua Shi +@Date 16-March-92 + +#reference 18 +Automatic parameter assignment included +@Author Shenghua Shi +@Date 18-August-92 + +#reference 19 +For conjugated systems +@Author Shenghua Shi +@Date 18-August-92 + +#reference 20 +Atom type for Calcium ion - Ca++ has been changed to ca+ +@Author Shenghua Shi +@Date 31-August-92 + +#reference 21 +Atom type c" has been changed to c* +@Author Shenghua Shi +@Date 19-October-92 + +#reference 22 +Atom type no for nitros has been added +@Author Tom Thacher +@Date 19-October-93 + +#reference 23 +The following atom types have been added +sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+, +mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4 +@Author Behnam Vessal +@Date 26-August-94 + +#reference 24 +The following atom types have been added +sy,oy,ay,nac+,mg2c,fe2c, and hocl +@Author Behnam Vessal +@Date 14-November-94 + +#reference 25 +The following atom types have been added +mn4c,mn3c,co2c,ni2c, and lic+ +@Author Behnam Vessal +@Date 14-November-94 + +#reference 26 +The following atom types have been added +f- +@Author Behnam Vessal +@Date 3-March-95 + +#reference 27 +The following atom types have been added +pd2+ +@Author Behnam Vessal +@Date 7-March-95 + +#reference 33 +The following atom types have been added +beoh +@Author Behnam Vessal +@Date 24-March-95 + +#reference 34 +The following atom types have been added +py,vy,ayt +@Author Behnam Vessal +@Date 9-May-95 + +#reference 35 +The following atom types have been added +ti4c,ca2c,sr2c +@Author Behnam Vessal +@Date 12-May-95 + +#reference 36 +The following atom types have been added +so4y,nh4+,cly- +@Author Behnam Vessal +@Date 18-May-95 + +#end diff --git a/tools/msi2lmp/biosym_frc_files/pcff.frc b/tools/msi2lmp/biosym_frc_files/pcff.frc new file mode 100644 index 0000000000..6ef294eb18 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/pcff.frc @@ -0,0 +1,5581 @@ +!BIOSYM forcefield 1 + +#version pcff.frc 1.0 1-July-91 +#version pcff.frc 2.0 1-March-92 +#version pcff.frc 2.1 1-October-93 +#version pcff.frc 2.2 1-November-94 +#version pcff.frc 3.0 1-March-95 +#version pcff.frc 3.1 1-April-96 + +#define cff91 + + +!Ver Ref Function Label +!--- --- ------------------------------ ------ + 1.0 1 atom_types cff91 + 1.0 1 equivalence cff91 + 2.0 1 auto_equivalence cff91_auto + 2.0 1 bond_increments cff91_auto + 2.0 1 quadratic_bond cff91_auto + 1.0 1 quartic_bond cff91 + 2.0 1 quadratic_angle cff91_auto + 1.0 1 quartic_angle cff91 + 2.0 1 torsion_1 cff91_auto + 1.0 1 torsion_3 cff91 + 2.0 2 wilson_out_of_plane cff91 cff91_auto + 2.0 1 nonbond(9-6) cff91 + 1.0 1 bond-bond cff91 + 1.0 1 bond-bond_1_3 cff91 + 1.0 1 bond-angle cff91 + 1.0 1 angle-angle cff91 + 1.0 1 end_bond-torsion_3 cff91 + 1.0 1 middle_bond-torsion_3 cff91 + 1.0 1 angle-torsion_3 cff91 + 1.0 1 angle-angle-torsion_1 cff91 + 1.0 1 torsion-torsion_1 cff91 + + +#atom_types cff91 + +> Atom type definitions for any variant of cff91 +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element connection Comment +!--- --- ----- ---------- ------- ---------- --------------------------- + 2.1 11 Ag 107.86800 Ag 0 Silver metal + 2.1 11 Al 26.98200 Al 0 Aluminium metal + 2.1 11 Au 196.96700 Au 0 Gold metal + 1.0 1 Br 79.90900 Br 1 bromine ion + 1.0 1 Cl 35.45300 Cl 1 chlorine ion + 2.1 11 Cr 51.99600 Cr 0 Chromium metal + 2.1 11 Cu 63.54600 Cu 0 Copper metal + 2.1 11 Fe 55.84700 Fe 0 Iron metal + 2.1 11 K 39.10200 K 0 Potassium metal + 2.1 11 Li 6.94000 Li 0 Lithium metal + 2.1 11 Mo 95.94000 Mo 0 Molybdenum metal + 2.1 11 Na 22.99000 Na 0 Sodium metal + 2.1 11 Ni 58.71000 Ni 0 Nickel metal + 2.1 11 Pb 207.20000 Pb 0 Lead metal + 2.1 11 Pd 106.40000 Pd 0 Palladium metal + 2.1 11 Pt 195.09000 Pt 0 Platinum metal + 2.1 11 Sn 118.69000 Sn 0 Tin metal + 2.1 11 W 183.85000 W 0 Tungsten metal + 2.1 8 ar 39.94400 Ar 0 Argon + 3.0 10 az 26.98200 Al 4 aluminium atom in zeolites + 1.0 1 br 79.90900 Br 1 bromine atom + 1.0 1 c 12.01115 C 4 generic SP3 carbon + 1.0 1 c+ 12.01115 C 3 C in guanidinium group + 1.0 1 c- 12.01115 C 3 C in charged carboxylate + 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies + 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's + 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy + 1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens + 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring + 1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens + 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring + 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring + 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon + 1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon + 1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon + 2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones + 2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide + 2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea + 1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3) + 1.0 1 ca+ 40.08000 Ca 1 calcium ion + 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine + 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+) + 1.0 1 cl 35.45300 Cl 1 chlorine atom + 1.0 1 co 12.01115 C 4 sp3 carbon in acetals + 1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen + 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon + 1.0 1 cr 12.01115 C 3 C in neutral arginine + 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S + 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond + 2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate + 1.0 1 dw 2.01400 D 1 deuterium in heivy water + 2.1 8 f 18.99840 F 1 fluorine atom + 1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H + 1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen + 1.0 1 h+ 1.00797 H 1 charged hydrogen in cations + 3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group + 1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon + 2.1 8 he 4.00300 He 0 Helium + 1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring + 1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen + 2.1 8 hn2 1.00800 H 1 amino hydrogen + 1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen + 2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen + 3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium + 3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon + 1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus + 1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur + 2.2 9 hsi 1.00800 H 1 silane hydrogen + 1.0 1 hw 1.00797 H 1 hydrogen in water + 1.0 1 i 126.90440 I 1 iodine atom + 2.1 8 kr 83.80000 Kr 0 Krypton + 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids)) + 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine + 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring + 1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring + 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines + 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring + 1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring + 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen + 1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon + 1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen + 1.0 1 n_2 14.01000 N 3 nitrogen of urethane + 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines + 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines + 2.1 8 ne 20.18300 Ne 0 Neon + 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring + 1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring + 1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl + 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring + 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines + 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring + 1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom + 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond + 1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms + 1.0 1 o 15.99940 O 2 generic SP3 oxygen + 1.0 1 o* 15.99940 O 2 oxygen in water + 1.0 1 o- 15.99940 O 1 partial double oxygen + 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring + 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring + 2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P + 2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group + 2.1 8 o_2 15.99940 O 2 ester oxygen + 3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium + 3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon + 3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group + 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals + 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester + 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen + 2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only + 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring + 3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon + 1.0 1 osi 16.00000 O 2 siloxane oxygen + 3.0 10 oss 15.99491 O 2 oxygen atom betweem two silicons + 2.0 5 oz 15.99940 O 2 ester oxygen in carbonate + 1.0 1 p 30.97380 P 4 general phosphorous atom + 1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom + 1.0 1 s 32.06400 S 2 sp3 sulfur + 1.0 1 s' 32.06400 S 1 S in thioketone group + 1.0 1 s- 32.06400 S 1 partial double sulfur + 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides + 1.0 1 s3e 32.06400 S 2 sulfur in three membered ring + 1.0 1 s4e 32.06400 S 2 sulfur in four membered ring + 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group + 1.0 1 sf 32.06400 S 1 S in sulfonate group + 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + 1.0 1 si 28.08600 Si 4 silicon atom + 1.0 1 sio 28.08600 Si 4 siloxane silicon + 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene) + 3.0 10 sz 28.08600 Si 4 silicon atom in zeolites + 2.1 8 xe 131.30000 Xe 0 Xenon + + +#equivalence cff91 + +! Equivalences +! ------------------------------------------ +!Ver Ref Type NonB Bond Angle Torsion OOP +!--- --- ----- ----- ----- ----- ------- ----- + 2.1 11 Ag Ag Ag Ag Ag Ag + 2.1 11 Al Al Al Al Al Al + 2.1 11 Au Au Au Au Au Au + 1.0 1 Br Br Br Br Br Br + 1.0 1 Cl Cl Cl Cl Cl Cl + 2.1 11 Cr Cr Cr Cr Cr Cr + 2.1 11 Cu Cu Cu Cu Cu Cu + 2.1 11 Fe Fe Fe Fe Fe Fe + 2.1 11 K K K K K K + 2.1 11 Li Li Li Li Li Li + 2.1 11 Mo Mo Mo Mo Mo Mo + 2.1 11 Na Na Na Na Na Na + 1.0 1 Na Na Na Na Na Na + 2.1 11 Ni Ni Ni Ni Ni Ni + 2.1 11 Pb Pb Pb Pb Pb Pb + 2.1 11 Pd Pd Pd Pd Pd Pd + 2.1 11 Pt Pt Pt Pt Pt Pt + 2.1 11 Sn Sn Sn Sn Sn Sn + 2.1 11 W W W W W W + 2.1 8 ar ar ar ar ar ar + 3.0 10 az az az az az az + 1.0 1 br br br br br br + 1.0 1 c c c c c c + 1.0 1 c+ c+ c+ c+ c+ c+ + 1.0 1 c- c- c- c- c- c- + 1.0 1 c1 c c c c c + 1.0 1 c2 c c c c c + 1.0 1 c3 c c c c c + 1.0 1 c3h c c c c c + 1.0 1 c3m c c c c c + 1.0 1 c4h c c c c c + 1.0 1 c4m c c c c c + 1.0 1 c5 cp cp cp cp cp + 1.0 1 c= c= c= c= c= c= + 1.0 1 c=1 c= c=1 c= c=1 c= + 1.0 1 c=2 c= c=2 c= c=2 c= + 1.0 1 c_0 c_0 c_0 c_0 c_0 c_0 + 1.0 1 c_1 c_1 c_1 c_1 c_1 c_1 + 1.0 1 c_2 c_2 c_2 c_2 c_2 c_2 + 1.0 1 c_a c c c c c + 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+ + 1.0 1 cg c c c c c + 1.0 1 ci cp cp cp cp cp + 1.0 1 cl cl cl cl cl cl + 1.0 1 co c c c c c + 1.0 1 coh c c c c c + 1.0 1 cp cp cp cp cp cp + 1.0 1 cr cr cr cr cr cr + 1.0 1 cs cp cp cp cp cp + 1.0 1 ct ct ct ct ct ct + 2.0 5 cz cz cz cz cz cz + 1.0 1 dw h* h* h* h* h* + 1.0 1 f f f f f f + 1.0 1 h h h h h h + 1.0 1 h* h* h* h* h* h* + 1.0 1 h+ h+ h+ h+ h+ h+ + 3.0 10 hb hb hb hb hb hb + 1.0 1 hc h h h h h + 2.1 8 he he he he he he + 1.0 1 hi h* hi h* h* h* + 1.0 1 hn h* h* h* h* h* + 1.0 1 hn2 hn2 hn2 hn2 hn2 hn2 + 1.0 1 ho h* h* h* h* h* + 1.0 1 ho2 ho2 ho2 ho2 ho2 ho2 + 3.0 10 hoa hoa hoa hoa hoa hoa + 3.0 10 hos hos hos hos hos hos + 1.0 1 hp h h h h h + 1.0 1 hs h h h h h + 2.0 1 hsi hsi h h h h + 1.0 1 hw h* h* h* h* h* + 1.0 1 i i i i i i + 2.1 8 kr kr kr kr kr kr + 1.0 1 n n n n n n + 1.0 1 n+ n+ n+ n+ n+ n+ + 1.0 1 n1 nr nr nr nr nr + 1.0 1 n2 nr nr nr nr nr + 1.0 1 n3m na na na na na + 1.0 1 n3n n n n n n + 1.0 1 n4 n+ n+ n+ n+ n+ + 1.0 1 n4m na na na na na + 1.0 1 n4n n n n n n + 1.0 1 n= n= n= n= n= n= + 1.0 1 n=1 n= n=1 n= n=1 n= + 1.0 1 n=2 n= n=2 n= n=2 n= + 1.0 1 n_2 n_2 n_2 n_2 n_2 n_2 + 1.0 1 na na na na na na + 1.0 1 nb nn nn nn nn nn + 2.1 8 ne ne ne ne ne ne + 1.0 1 nh nh nh nh nh nh + 1.0 1 nh+ nh nh+ nh nh nh + 1.0 1 nho nh nh nh nh nh + 1.0 1 ni nh nh nh nh nh + 1.0 1 nn nn nn nn nn nn + 1.0 1 np np np np np np + 1.0 1 npc nh nh nh nh nh + 1.0 1 nr nr nr nr nr nr + 1.0 1 nt nt nt nt nt nt + 1.0 1 nz nz nz nz nz nz + 1.0 1 o o o o o o + 1.0 1 o* o* o* o* o* o* + 1.0 1 o- o- o- o- o- o- + 1.0 1 o3e o o o o o + 1.0 1 o4e o o o o o + 1.0 1 o= o= o= o- o- o- + 1.0 1 o_1 o_1 o_1 o_1 o_1 o_1 + 1.0 1 o_2 o_2 o_2 o_2 o_2 o_2 + 3.0 10 oah oah oah oah oah oah + 3.0 10 oas oas oas oas oas oas + 3.0 10 ob ob ob ob ob ob + 1.0 1 oc o o o o o + 1.0 1 oe o o o o o + 1.0 1 oh o o o o o + 2.0 5 oo oo oo oo oo oo + 1.0 1 op op op op op op + 3.0 10 osh osh osh osh osh osh + 1.0 1 osi osi osi osi osi osi + 3.0 10 oss oss oss oss oss oss + 2.0 5 oz oz oz oz oz oz + 1.0 1 p p p p p p + 1.0 1 p= p= p= p= p= p= + 1.0 1 s s s s s s + 1.0 1 s' s' s' s' s' s' + 1.0 1 s- sp sp sp sp sp + 1.0 1 s1 s s s s s + 1.0 1 s3e s s s s s + 1.0 1 s4e s s s s s + 1.0 1 sc s s s s s + 1.0 1 sf s' s' s' s' s' + 1.0 1 sh s s s s s + 1.0 1 si si si si si si + 1.0 1 sio sio sio sio sio sio + 1.0 1 sp sp sp sp sp sp + 3.0 10 sz sz sz sz sz sz + 2.1 8 xe xe xe xe xe xe + + +#auto_equivalence cff91_auto + +! Equivalences +! ------------------------------------------ +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ + 2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ + 2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ + 2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ + 2.0 1 br br br br_ br_ br_ br_ br_ br_ br_ + 2.0 1 c c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_ + 2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ + 2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ + 2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_ + 2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_ + 2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_ + 2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_ + 2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_ + 2.0 1 co c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_ + 2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_ + 2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_ + 2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_ + 2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_ + 2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 f f f f_ f_ f_ f_ f_ f_ f_ + 2.0 1 h h h h_ h_ h_ h_ h_ h_ h_ + 2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_ + 2.1 8 he he he he_ he_ he_ he_ he_ he_ he_ + 2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_ + 2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_ + 2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_ + 2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_ + 2.0 1 i i i i_ i_ i_ i_ i_ i_ i_ + 2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_ + 2.0 1 n n n n_ n_ n_ n_ n_ n_ n_ + 2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_ + 2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ + 2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_ + 2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_ + 2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ + 2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_ + 2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_ + 2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_ + 2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_ + 2.0 1 na na na na_ n_ na_ n_ na_ n_ na_ + 2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_ + 2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_ + 2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_ + 2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_ + 2.0 1 np np np np_ n_ np_ n_ np_ n_ np_ + 2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_ + 2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_ + 2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_ + 2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_ + 2.0 1 o o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_ + 2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_ + 2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_ + 2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_ + 2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_ + 2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 op op op op_ o_ op_ o_ o_ o_ op_ + 2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_ + 2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_ + 2.0 1 p p p p_ p_ p_ p_ p_ p_ p_ + 2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_ + 2.0 1 s s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_ + 2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ + 2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ + 2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_ + 2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_ + 2.0 1 si si si si_ si_ si_ si_ si_ si_ si_ + 2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_ + 2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_ + 2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_ + + +#bond_increments cff91_auto + +!Ver Ref I J DeltaIJ DeltaJI +!--- --- ----- ----- ------- ------- + 2.1 11 Ag Ag 0.0000 0.0000 + 2.1 11 Al Al 0.0000 0.0000 + 2.1 11 Au Au 0.0000 0.0000 + 2.1 11 Cr Cr 0.0000 0.0000 + 2.1 11 Cu Cu 0.0000 0.0000 + 2.1 11 Fe Fe 0.0000 0.0000 + 2.1 11 K K 0.0000 0.0000 + 2.1 11 Li Li 0.0000 0.0000 + 2.1 11 Mo Mo 0.0000 0.0000 + 2.1 11 Na Na 0.0000 0.0000 + 2.1 11 Ni Ni 0.0000 0.0000 + 2.1 11 Pb Pb 0.0000 0.0000 + 2.1 11 Pd Pd 0.0000 0.0000 + 2.1 11 Pt Pt 0.0000 0.0000 + 2.1 11 Sn Sn 0.0000 0.0000 + 2.1 11 W W 0.0000 0.0000 + 3.0 10 az oah 0.3013 -0.3013 + 3.0 10 az oas 0.1694 -0.1694 + 3.0 10 az ob 0.0284 -0.0284 + 2.0 2 br br 0.0000 0.0000 + 2.1 8 br c -0.1600 0.1600 + 2.0 2 br c- -0.0281 0.0281 + 2.0 3 br c= -0.0800 0.0800 + 2.0 3 br c=1 -0.0800 0.0800 + 2.0 3 br c=2 -0.0800 0.0800 + 2.0 3 br c_0 -0.0800 0.0800 + 2.0 3 br c_1 -0.0800 0.0800 + 2.0 2 br cl 0.0507 -0.0507 + 2.0 3 br cp -0.0800 0.0800 + 2.0 2 br ct 0.0173 -0.0173 + 2.0 2 br f 0.2099 -0.2099 + 2.0 2 br h -0.1978 0.1978 + 2.0 2 br i -0.0110 0.0110 + 2.0 2 br n 0.1422 -0.1422 + 2.0 2 br n+ 0.2452 0.0048 + 2.0 2 br n= 0.1422 -0.1422 + 2.0 2 br n=1 0.1422 -0.1422 + 2.0 2 br n=2 0.1422 -0.1422 + 2.0 2 br na 0.0601 -0.0601 + 2.0 2 br nh -0.0438 0.0438 + 2.0 2 br nn 0.1422 -0.1422 + 2.0 2 br np 0.1422 -0.1422 + 2.0 2 br o 0.0818 -0.0818 + 2.0 2 br op 0.3140 -0.3140 + 2.0 2 br p -0.2156 0.2156 + 2.0 2 br s -0.0437 0.0437 + 2.0 2 br s' 0.0034 -0.0034 + 2.0 2 br si -0.3273 0.3273 + 2.0 2 br sp 0.0034 -0.0034 + 1.0 1 c c 0.0000 0.0000 + 1.0 1 c c- -0.2300 0.2300 + 1.0 1 c c= 0.0000 0.0000 + 1.0 1 c c=1 0.0000 0.0000 + 1.0 1 c c=2 0.0000 0.0000 + 1.0 1 c c_0 0.0000 0.0000 + 1.0 1 c c_1 0.0000 0.0000 + 2.1 8 c cl 0.1840 -0.1840 + 1.0 1 c cp 0.0000 0.0000 + 1.0 1 c cr 0.0000 0.0000 + 1.0 1 c ct 0.0400 -0.0400 + 2.1 8 c f 0.2500 -0.2500 + 1.0 1 c h -0.0530 0.0530 + 2.0 2 c i 0.1120 -0.1120 + 1.0 1 c n 0.2108 -0.2108 + 1.0 1 c n+ 0.4071 -0.1571 + 1.0 1 c n= 0.3000 -0.3000 + 1.0 1 c n=1 0.3000 -0.3000 + 1.0 1 c n=2 0.3000 -0.3000 + 2.1 7 c n_2 0.2100 -0.2100 + 1.0 1 c na 0.0827 -0.0827 + 1.0 2 c nh 0.0610 -0.0610 + 1.0 2 c nn 0.2108 -0.2108 + 1.0 3 c np 0.1100 -0.1100 + 1.0 1 c nr 0.4802 -0.4802 + 1.0 2 c nt 0.3640 -0.3640 + 2.1 8 c o 0.1330 -0.1330 + 2.1 6 c o_2 0.2250 -0.2250 + 2.0 4 c oz 0.0500 -0.0500 + 2.0 2 c p 0.0110 -0.0110 + 3.1 12 c p= -0.0500 0.0500 + 1.0 1 c s 0.0650 -0.0650 + 2.2 9 c si -0.1350 0.1350 + 2.0 2 c si -0.1767 0.1767 + 1.0 4 c sio -0.1000 0.1000 + 1.0 1 c+ nr 0.2653 0.0680 + 2.0 2 c- c- 0.0000 0.0000 + 2.0 2 c- c_0 0.1368 -0.1368 + 2.0 2 c- c_1 0.1368 -0.1368 + 2.0 2 c- cl 0.0747 -0.0747 + 2.0 2 c- cp -0.0424 0.0424 + 2.0 2 c- ct 0.0432 -0.0432 + 2.0 2 c- f 0.2241 -0.2241 + 1.0 1 c- h -0.0530 0.0530 + 2.0 2 c- i 0.0185 -0.0185 + 2.0 2 c- n 0.1607 -0.1607 + 2.0 2 c- n+ 0.2597 -0.0097 + 2.0 2 c- n= 0.1607 -0.1607 + 2.0 2 c- n=1 0.1607 -0.1607 + 2.0 2 c- n=2 0.1607 -0.1607 + 2.0 2 c- nh -0.0176 0.0176 + 2.0 2 c- nn 0.1607 -0.1607 + 2.0 2 c- np 0.1607 -0.1607 + 2.0 2 c- o 0.1012 -0.1012 + 1.0 1 c- o- 0.0337 -0.5337 + 2.0 2 c- o_1 0.3241 -0.3241 + 2.0 2 c- op 0.3241 -0.3241 + 2.0 2 c- p -0.0857 0.0857 + 2.0 2 c- s -0.0087 0.0087 + 2.0 2 c- s- -0.1223 -0.3777 + 2.0 2 c- si -0.2775 0.2775 + 2.0 1 c= c= 0.0000 0.0000 + 2.0 1 c= c=1 0.0000 0.0000 + 2.0 1 c= c=2 0.0000 0.0000 + 2.0 2 c= c_0 0.0000 0.0000 + 2.0 2 c= c_1 0.0000 0.0000 + 2.0 3 c= cl 0.1020 -0.1020 + 2.0 2 c= cp 0.0000 0.0000 + 2.0 2 c= ct 0.0852 -0.0852 + 2.0 3 c= f 0.1300 -0.1300 + 1.0 1 c= h -0.1268 0.1268 + 2.0 2 c= i 0.0642 -0.0642 + 1.0 1 c= n 0.0000 0.0000 + 2.0 2 c= n+ 0.2989 -0.0489 + 2.0 3 c= n= 0.3000 -0.3000 + 2.0 3 c= n=1 0.3000 -0.3000 + 2.0 3 c= n=2 0.3000 -0.3000 + 3.1 12 c= n_2 0.1000 -0.1000 + 1.0 1 c= na 0.0000 0.0000 + 1.0 1 c= nh 0.0000 0.0000 + 2.0 2 c= nn 0.0000 0.0000 + 1.0 1 c= np 0.0000 0.0000 + 1.0 1 c= o 0.0265 -0.0265 + 2.0 2 c= o_1 0.3583 -0.3583 + 2.0 2 c= op 0.3583 -0.3583 + 2.0 2 c= p -0.0380 0.0380 + 2.0 2 c= s -0.0120 0.0120 + 2.0 2 c= s' 0.0732 -0.0732 + 2.0 2 c= si -0.2270 0.2270 + 2.0 2 c= sp 0.0732 -0.0732 + 2.0 1 c=1 c=1 0.0000 0.0000 + 2.0 1 c=1 c=2 0.0000 0.0000 + 2.0 2 c=1 c_0 0.0000 0.0000 + 2.0 2 c=1 c_1 0.0000 0.0000 + 2.0 3 c=1 cl 0.1020 -0.1020 + 2.0 2 c=1 cp 0.0000 0.0000 + 2.0 2 c=1 ct 0.0852 -0.0852 + 2.0 3 c=1 f 0.1300 -0.1300 + 1.0 1 c=1 h -0.1268 0.1268 + 2.0 2 c=1 i 0.0642 -0.0642 + 1.0 1 c=1 n 0.0000 0.0000 + 2.0 2 c=1 n+ 0.2989 -0.0489 + 2.0 3 c=1 n= 0.3000 -0.3000 + 2.0 3 c=1 n=1 0.3000 -0.3000 + 2.0 3 c=1 n=2 0.3000 -0.3000 + 1.0 1 c=1 na 0.0000 0.0000 + 1.0 1 c=1 nh 0.0000 0.0000 + 2.0 2 c=1 nn 0.0000 0.0000 + 1.0 1 c=1 np 0.0000 0.0000 + 1.0 1 c=1 o 0.0265 -0.0265 + 2.0 2 c=1 o_1 0.3583 -0.3583 + 2.0 2 c=1 op 0.3583 -0.3583 + 2.0 2 c=1 p -0.0380 0.0380 + 2.0 2 c=1 s -0.0120 0.0120 + 2.0 2 c=1 s' 0.0732 -0.0732 + 2.0 2 c=1 si -0.2270 0.2270 + 2.0 2 c=1 sp 0.0732 -0.0732 + 2.0 1 c=2 c=2 0.0000 0.0000 + 2.0 2 c=2 c_0 0.0000 0.0000 + 2.0 2 c=2 c_1 0.0000 0.0000 + 2.0 3 c=2 cl 0.1020 -0.1020 + 2.0 2 c=2 cp 0.0000 0.0000 + 2.0 2 c=2 ct 0.0852 -0.0852 + 2.0 3 c=2 f 0.1300 -0.1300 + 1.0 1 c=2 h -0.1268 0.1268 + 2.0 2 c=2 i 0.0642 -0.0642 + 1.0 1 c=2 n 0.0000 0.0000 + 2.0 2 c=2 n+ 0.2989 -0.0489 + 2.0 3 c=2 n= 0.3000 -0.3000 + 2.0 3 c=2 n=1 0.3000 -0.3000 + 2.0 3 c=2 n=2 0.3000 -0.3000 + 3.1 12 c=2 n_2 0.1000 -0.1000 + 1.0 1 c=2 na 0.0000 0.0000 + 1.0 1 c=2 nh 0.0000 0.0000 + 2.0 2 c=2 nn 0.0000 0.0000 + 1.0 1 c=2 np 0.0000 0.0000 + 1.0 1 c=2 o 0.0265 -0.0265 + 2.1 8 c=2 o= 0.1200 -0.1200 + 2.0 2 c=2 o_1 0.3583 -0.3583 + 2.0 2 c=2 op 0.3583 -0.3583 + 2.0 2 c=2 p -0.0380 0.0380 + 2.0 2 c=2 s -0.0120 0.0120 + 2.0 2 c=2 s' 0.0732 -0.0732 + 2.0 2 c=2 si -0.2270 0.2270 + 2.0 2 c=2 sp 0.0732 -0.0732 + 2.0 2 c_0 c_0 0.0000 0.0000 + 2.0 2 c_0 c_1 0.0000 0.0000 + 2.0 3 c_0 cl 0.1020 -0.1020 + 2.0 2 c_0 cp 0.0000 0.0000 + 2.0 2 c_0 ct -0.0927 0.0927 + 2.0 3 c_0 f 0.1300 -0.1300 + 1.0 1 c_0 h -0.0456 0.0456 + 2.0 2 c_0 i -0.1291 0.1291 + 1.0 1 c_0 n 0.0000 0.0000 + 2.0 2 c_0 n+ 0.1331 0.1169 + 2.0 2 c_0 n= 0.0362 -0.0362 + 2.0 2 c_0 n=1 0.0362 -0.0362 + 2.0 2 c_0 n=2 0.0362 -0.0362 + 2.0 2 c_0 nh -0.1422 0.1422 + 2.0 2 c_0 nn 0.0362 -0.0362 + 2.0 2 c_0 np 0.0362 -0.0362 + 2.0 2 c_0 nt 0.1641 -0.1641 + 1.0 1 c_0 o 0.0030 -0.0030 + 1.0 1 c_0 o_1 0.3964 -0.3964 + 1.0 1 c_0 op 0.0283 -0.0283 + 2.0 2 c_0 p -0.2396 0.2396 + 2.0 2 c_0 s -0.0140 0.0140 + 2.0 3 c_0 s' 0.0000 0.0000 + 2.0 2 c_0 si -0.4405 0.4405 + 1.0 1 c_0 sp -0.0130 0.0130 + 2.0 2 c_1 c_1 0.0000 0.0000 + 2.0 3 c_1 cl 0.1020 -0.1020 + 2.1 6 c_1 cp 0.0180 -0.0180 + 2.0 2 c_1 cp 0.0000 0.0000 + 2.0 2 c_1 ct -0.0927 0.0927 + 2.0 3 c_1 f 0.1300 -0.1300 + 1.0 1 c_1 h -0.0456 0.0456 + 2.0 2 c_1 i -0.1291 0.1291 + 1.0 1 c_1 n 0.0000 0.0000 + 2.0 2 c_1 n+ 0.1331 0.1169 + 2.0 2 c_1 n= 0.0362 -0.0362 + 2.0 2 c_1 n=1 0.0362 -0.0362 + 2.0 2 c_1 n=2 0.0362 -0.0362 + 2.1 7 c_1 n_2 0.1110 -0.1110 + 2.0 2 c_1 nh -0.1422 0.1422 + 2.0 2 c_1 nn 0.0362 -0.0362 + 2.0 2 c_1 np 0.0362 -0.0362 + 2.0 2 c_1 nt 0.1641 -0.1641 + 1.0 1 c_1 o 0.0030 -0.0030 + 2.1 6 c_1 o_1 0.5310 -0.5310 + 2.1 6 c_1 o_2 0.1710 -0.1710 + 1.0 1 c_1 op 0.0283 -0.0283 + 2.0 2 c_1 p -0.2396 0.2396 + 2.0 2 c_1 s -0.0140 0.0140 + 2.0 3 c_1 s' 0.0000 0.0000 + 2.0 2 c_1 si -0.4405 0.4405 + 1.0 1 c_1 sp -0.0130 0.0130 + 2.1 7 c_2 n_2 0.1110 -0.1110 + 2.1 7 c_2 o_1 0.5850 -0.5850 + 2.1 7 c_2 o_2 0.1890 -0.1890 + 2.0 2 cl cl 0.0000 0.0000 + 2.0 3 cl cp -0.1020 0.1020 + 2.0 2 cl ct -0.0319 0.0319 + 2.0 2 cl f 0.1589 -0.1589 + 2.0 2 cl h -0.2404 0.2404 + 2.0 2 cl i -0.0623 0.0623 + 2.0 2 cl n 0.0897 -0.0897 + 2.0 2 cl n+ 0.1858 0.0642 + 2.0 2 cl n= 0.0897 -0.0897 + 2.0 2 cl n=1 0.0897 -0.0897 + 2.0 2 cl n=2 0.0897 -0.0897 + 2.0 2 cl na 0.0117 -0.0117 + 2.0 2 cl nh -0.0854 0.0854 + 2.0 2 cl nn 0.0897 -0.0897 + 2.0 2 cl np 0.0897 -0.0897 + 2.0 2 cl o 0.0367 -0.0367 + 2.0 2 cl op 0.2585 -0.2585 + 2.0 2 cl p -0.2544 0.2544 + 3.1 12 cl p= -0.1200 0.1200 + 2.0 2 cl s -0.0898 0.0898 + 2.0 2 cl s' -0.0457 0.0457 + 2.0 2 cl si -0.3598 0.3598 + 2.0 2 cl sp -0.0457 0.0457 + 1.0 1 cp cp 0.0000 0.0000 + 2.0 2 cp ct 0.0852 -0.0852 + 2.0 3 cp f 0.1300 -0.1300 + 1.0 1 cp h -0.1268 0.1268 + 2.0 2 cp i 0.0642 -0.0642 + 1.0 1 cp n 0.0000 0.0000 + 2.0 2 cp n+ 0.2989 -0.0489 + 2.0 2 cp n= 0.1993 -0.1993 + 2.0 2 cp n=1 0.1993 -0.1993 + 2.0 2 cp n=2 0.1993 -0.1993 + 2.1 7 cp n_2 0.2370 -0.2370 + 1.0 1 cp na 0.0000 0.0000 + 1.0 1 cp nh -0.0500 0.0500 + 1.0 1 cp nn 0.0827 -0.0827 + 1.0 1 cp np 0.2405 -0.2405 + 1.0 1 cp o 0.0265 -0.0265 + 2.0 2 cp o_1 0.3964 -0.3964 + 2.1 6 cp o_2 0.2790 -0.2790 + 1.0 1 cp op 0.0283 -0.0283 + 2.0 4 cp oz 0.1700 -0.1700 + 1.0 2 cp p -0.0380 0.0380 + 3.1 12 cp p= -0.0600 0.0600 + 2.0 2 cp s -0.0120 0.0120 + 2.0 2 cp s' 0.0732 -0.0732 + 2.2 9 cp si -0.1170 0.1170 + 2.0 2 cp si -0.2270 0.2270 + 1.0 4 cp sio -0.1500 0.1500 + 1.0 1 cp sp -0.0130 0.0130 + 1.0 1 cr n= 0.4000 -0.4000 + 1.0 1 cr n=1 0.4000 -0.4000 + 1.0 1 cr n=2 0.4000 -0.4000 + 2.0 2 cr nr 0.0000 -0.0000 + 1.0 1 ct ct 0.0000 0.0000 + 2.0 2 ct f 0.1873 -0.1873 + 2.0 2 ct h -0.2052 0.2052 + 2.0 2 ct i -0.0281 0.0281 + 2.0 2 ct n 0.1204 -0.1204 + 2.0 2 ct n+ 0.0992 0.1508 + 2.0 2 ct n= 0.1204 -0.1204 + 2.0 2 ct n=1 0.1204 -0.1204 + 2.0 2 ct n=2 0.1204 -0.1204 + 2.0 2 ct na -0.0636 0.0636 + 2.0 2 ct nh -0.0568 0.0568 + 2.0 2 ct nn 0.0920 -0.0920 + 2.0 2 ct np 0.1204 -0.1204 + 2.0 2 ct nt 0.1204 -0.1204 + 2.0 2 ct o 0.0675 -0.0675 + 2.0 2 ct p -0.1335 0.1335 + 2.0 2 ct s -0.0522 0.0522 + 2.0 2 ct si -0.3266 0.3266 + 2.0 4 cz oo 0.5000 -0.5000 + 2.0 4 cz oz 0.1000 -0.1000 + 2.0 2 f f 0.0000 0.0000 + 2.0 2 f h -0.3823 0.3823 + 1.0 4 f h* -0.4089 0.4089 + 2.0 2 f i -0.2234 0.2234 + 2.0 2 f n -0.0731 0.0731 + 2.0 2 f n+ 0.0062 0.2438 + 2.0 2 f n= -0.0731 0.0731 + 2.0 2 f n=1 -0.0731 0.0731 + 2.0 2 f n=2 -0.0731 0.0731 + 2.0 2 f na -0.1415 0.1415 + 2.0 2 f nh -0.2220 0.2220 + 2.0 2 f nn -0.0731 0.0731 + 2.0 2 f np -0.0731 0.0731 + 2.0 2 f o -0.1077 0.1077 + 2.0 2 f op 0.0888 -0.0888 + 2.0 2 f p -0.3869 0.3869 + 3.1 12 f p= -0.1800 0.1800 + 2.0 2 f s -0.2380 0.2380 + 2.0 2 f s' -0.2011 0.2011 + 2.0 2 f si -0.4789 0.4789 + 2.0 2 f sp -0.2011 0.2011 + 2.0 2 h h 0.0000 0.0000 + 2.0 2 h i 0.1923 -0.1923 + 2.0 2 h op 0.4943 -0.4943 + 2.0 2 h p -0.0356 0.0356 + 3.1 12 h p= -0.0500 0.0500 + 2.0 2 h s 0.1392 -0.1392 + 2.0 2 h s' 0.1932 -0.1932 + 2.2 9 h si -0.1260 0.1260 + 2.0 2 h si -0.1537 0.1537 + 1.0 4 h sio -0.1300 0.1300 + 2.0 2 h sp 0.1932 -0.1932 + 1.0 1 h* n 0.4395 -0.4395 + 2.0 2 h* n= 0.3278 -0.3278 + 2.0 2 h* n=1 0.3278 -0.3278 + 2.0 2 h* n=2 0.3278 -0.3278 + 1.0 1 h* na 0.2487 -0.2487 + 1.0 1 h* nh 0.3925 -0.3925 + 1.0 1 h* nn 0.2487 -0.2487 + 2.0 2 h* np 0.3278 -0.3278 + 1.0 1 h* nr 0.4068 -0.4068 + 2.0 2 h* nt 0.3278 -0.3278 + 1.0 1 h* o 0.4241 -0.4241 + 1.0 1 h* o* 0.3991 -0.3991 + 1.0 4 h* osi 0.3400 -0.3400 + 1.0 1 h+ n+ 0.2800 -0.0300 + 3.0 10 hb ob 0.0839 -0.0839 + 1.0 1 hi nh 0.3925 0.1075 + 2.1 7 hn2 n_2 0.3780 -0.3780 + 2.1 6 ho2 o_2 0.4230 -0.4230 + 2.0 4 ho2 oz 0.4500 -0.4500 + 3.0 10 hoa oah 0.0575 -0.0575 + 3.0 10 hos osh 0.0641 -0.0641 + 2.2 9 hsi si -0.1260 0.1260 + 2.0 2 i i 0.0000 0.0000 + 2.0 2 i n 0.1554 -0.1554 + 2.0 2 i n+ 0.2615 -0.0115 + 2.0 2 i n= 0.1554 -0.1554 + 2.0 2 i n=1 0.1554 -0.1554 + 2.0 2 i n=2 0.1554 -0.1554 + 2.0 2 i na 0.0714 -0.0714 + 2.0 2 i nh -0.0356 0.0358 + 2.0 2 i nn 0.1554 -0.1554 + 2.0 2 i np 0.1554 -0.1554 + 2.0 2 i o 0.0924 -0.0924 + 2.0 2 i op 0.3297 -0.3297 + 2.0 2 i p -0.2110 0.2110 + 2.0 2 i s -0.0345 0.0345 + 2.0 2 i s' 0.0140 -0.0140 + 2.0 2 i si -0.3263 0.3263 + 2.0 2 i sp 0.0140 -0.0140 + 2.0 2 n n 0.0000 0.0000 + 2.0 2 n n+ 0.0883 0.1617 + 2.0 2 n n= 0.0000 0.0000 + 2.0 2 n n=1 0.0000 0.0000 + 2.0 2 n n=2 0.0000 0.0000 + 2.0 2 n na -0.0742 0.0742 + 2.0 2 n nh -0.1637 0.1637 + 2.0 2 n nn 0.0000 0.0000 + 2.0 2 n np 0.0000 0.0000 + 2.0 2 n o -0.0427 0.0427 + 2.0 2 n o_1 0.1684 -0.1684 + 2.0 2 n op 0.1684 -0.1684 + 2.0 2 n p -0.3359 0.3359 + 3.1 12 n p= -0.1200 0.1200 + 2.0 2 n s -0.1753 0.1753 + 2.0 2 n s' -0.1346 0.1346 + 2.0 2 n si -0.4368 0.4368 + 2.0 2 n sp -0.1346 0.1346 + 2.0 2 n+ n+ 0.0000 0.0000 + 2.0 2 n+ n= 0.1617 0.0883 + 2.0 2 n+ n=1 0.1617 0.0883 + 2.0 2 n+ n=2 0.1617 0.0883 + 2.0 2 n+ na 0.0850 0.1650 + 2.0 2 n+ nh -0.0044 0.2544 + 2.0 2 n+ nn 0.1617 0.0883 + 2.0 2 n+ np 0.1617 0.0883 + 2.0 2 n+ o 0.1250 0.1250 + 2.0 2 n+ o_1 0.3418 -0.0918 + 2.0 2 n+ op 0.3418 -0.0918 + 2.0 2 n+ p -0.1994 0.4494 + 2.0 2 n+ s -0.0255 0.2755 + 2.0 2 n+ s' 0.0159 0.2341 + 2.0 2 n+ si -0.3083 0.5583 + 2.0 2 n+ sp 0.0159 0.2341 + 2.0 2 n= n= 0.0000 0.0000 + 2.0 2 n= n=1 0.0000 0.0000 + 2.0 2 n= n=2 0.0000 0.0000 + 2.0 2 n= na -0.0742 0.0742 + 2.0 2 n= nh -0.1637 0.1637 + 2.0 2 n= nn 0.0000 0.0000 + 2.0 2 n= np 0.0000 0.0000 + 2.0 2 n= o -0.0427 0.0427 + 2.0 2 n= o_1 0.1684 -0.1684 + 2.0 2 n= op 0.1684 -0.1684 + 2.0 2 n= p -0.3359 0.3359 + 3.1 12 n= p= -0.3500 0.3500 + 2.0 2 n= s -0.1753 0.1753 + 2.0 2 n= s' -0.1346 0.1346 + 2.0 2 n= si -0.4368 0.4368 + 2.0 2 n= sp -0.1346 0.1346 + 2.0 2 n=1 n=1 0.0000 0.0000 + 2.0 2 n=1 n=2 0.0000 0.0000 + 2.0 2 n=1 na -0.0742 0.0742 + 2.0 2 n=1 nh -0.1637 0.1637 + 2.0 2 n=1 nn 0.0000 0.0000 + 2.0 2 n=1 np 0.0000 0.0000 + 2.0 2 n=1 o -0.0427 0.0427 + 2.0 2 n=1 o_1 0.1684 -0.1684 + 2.0 2 n=1 op 0.1684 -0.1684 + 2.0 2 n=1 p -0.3359 0.3359 + 2.0 2 n=1 s -0.1753 0.1753 + 2.0 2 n=1 s' -0.1346 0.1346 + 2.0 2 n=1 si -0.4368 0.4368 + 2.0 2 n=1 sp -0.1346 0.1346 + 2.0 2 n=2 n=2 0.0000 0.0000 + 2.0 2 n=2 na -0.0742 0.0742 + 2.0 2 n=2 nh -0.1637 0.1637 + 2.0 2 n=2 nn 0.0000 0.0000 + 2.0 2 n=2 np 0.0000 0.0000 + 2.0 2 n=2 o -0.0427 0.0427 + 2.0 2 n=2 o= 0.1684 -0.1684 + 2.0 2 n=2 o_1 0.1684 -0.1684 + 2.0 2 n=2 op 0.1684 -0.1684 + 2.0 2 n=2 p -0.3359 0.3359 + 2.0 2 n=2 s -0.1753 0.1753 + 2.0 2 n=2 s' -0.1346 0.1346 + 2.0 2 n=2 si -0.4368 0.4368 + 2.0 2 n=2 sp -0.1346 0.1346 + 2.0 2 na na 0.0000 0.0000 + 2.0 2 na nh -0.0919 0.0919 + 2.0 2 na nn 0.0371 -0.0371 + 2.0 2 na np 0.0742 -0.0742 + 2.0 2 na o 0.0254 -0.0254 + 2.0 2 na o_1 0.2369 -0.2369 + 2.0 2 na op 0.2369 -0.2369 + 2.0 2 na p -0.2518 0.2518 + 2.0 2 na s -0.0966 0.0966 + 2.0 2 na s' -0.0551 0.0551 + 2.0 2 na si -0.3501 0.3501 + 2.0 2 na sp -0.0551 0.0551 + 2.0 2 nh nh 0.0000 0.0000 + 2.0 2 nh nn 0.1637 -0.1637 + 1.0 1 nh np -0.2823 0.2823 + 2.0 2 nh o -0.1090 -0.1090 + 2.0 2 nh o_1 0.3148 -0.3148 + 2.0 2 nh op 0.3148 -0.3148 + 2.0 2 nh p -0.1375 0.1375 + 2.0 2 nh s 0.0046 -0.0046 + 2.0 2 nh s' 0.0454 -0.0454 + 2.0 2 nh si -0.2278 0.2278 + 2.0 2 nh sp 0.0454 -0.0454 + 2.0 2 nn nn 0.0000 0.0000 + 2.0 2 nn np 0.0000 0.0000 + 2.0 2 nn o -0.0427 0.0427 + 2.0 2 nn o_1 0.1684 -0.1684 + 2.0 2 nn op 0.1684 -0.1684 + 2.0 2 nn p -0.3359 0.3359 + 2.0 2 nn s -0.1753 0.1753 + 2.0 2 nn s' -0.1346 0.1346 + 2.0 2 nn si -0.4368 0.4368 + 2.0 2 nn sp -0.1346 0.1346 + 1.0 1 np np 0.0000 0.0000 + 2.0 2 np o -0.0427 0.0427 + 2.0 2 np o_1 0.1684 -0.1684 + 2.0 2 np op 0.1684 -0.1684 + 2.0 2 np p -0.3359 0.3359 + 2.0 2 np s -0.1753 0.1753 + 2.0 2 np s' -0.1346 0.1346 + 2.0 2 np si -0.4368 0.4368 + 2.0 2 np sp -0.1346 0.1346 + 2.1 8 nt nt 0.0000 0.0000 + 2.1 8 nz nz 0.0000 0.0000 + 2.0 2 o o 0.0000 0.0000 + 2.0 2 o op 0.1962 -0.1962 + 2.0 2 o p -0.2548 0.2548 + 3.1 12 o p= -0.1400 0.1400 + 2.0 2 o s -0.1143 0.1143 + 2.0 2 o s' -0.0766 0.0766 + 2.0 2 o si -0.3425 0.3425 + 2.0 2 o sp -0.0766 0.0766 + 2.0 3 o- p -0.8500 0.3500 + 2.1 8 o- s' -0.1143 0.1143 + 2.1 8 o= o= 0.0000 0.0000 + 2.1 8 o= s' -0.1143 0.1143 + 2.0 2 o_1 o_1 0.0000 0.0000 + 2.0 2 o_1 op 0.0000 0.0000 + 2.0 2 o_1 p -0.4933 0.4933 + 2.0 2 o_1 s -0.3386 0.3386 + 2.0 2 o_1 s' -0.3024 0.3024 + 2.0 2 o_1 si -0.5883 0.5883 + 2.0 2 o_1 sp -0.3024 0.3024 + 3.0 10 oas sz -0.1265 0.1265 + 3.0 10 ob sz -0.1392 0.1392 + 2.0 2 op op 0.0000 0.0000 + 2.0 2 op p -0.4933 0.4933 + 2.0 2 op s -0.3386 0.3386 + 2.0 2 op s' -0.3024 0.3024 + 2.0 2 op si -0.5883 0.5883 + 2.0 2 op sp -0.3024 0.3024 + 3.0 10 osh sz -0.1303 0.1303 + 1.0 4 osi sio -0.2200 0.2200 + 3.0 10 oss sz -0.1309 0.1309 + 2.0 2 p p 0.0000 0.0000 + 2.0 2 p s 0.1600 -0.1600 + 2.0 2 p s' 0.2106 -0.2106 + 2.0 2 p s- 0.1824 -0.6824 + 2.0 2 p si -0.1069 0.1069 + 2.0 2 p sp 0.2106 -0.2106 + 2.0 2 s s 0.0000 0.0000 + 2.0 2 s s' 0.0455 -0.0455 + 2.0 2 s si -0.2634 0.2634 + 2.0 2 s sp 0.0455 -0.0455 + 2.0 2 s' s' 0.0000 0.0000 + 2.0 2 s' si -0.3172 0.3172 + 2.0 2 s' sp 0.0000 0.0000 + 2.2 9 si si 0.0000 0.0000 + 2.0 2 si si 0.0000 0.0000 + 2.0 2 si sp 0.3172 -0.3172 + 2.0 2 sp sp 0.0000 0.0000 + + +#quadratic_bond cff91_auto + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!--- --- ----- ----- ------- -------- + 2.0 2 br_ br_ 2.2900 175.6329 + 2.0 2 br_ c'_ 1.8750 228.2808 + 2.0 2 br_ c3m_ 1.9200 223.6000 + 2.0 2 br_ c4m_ 1.9200 223.6000 + 2.0 2 br_ c=_ 1.8800 253.7008 + 2.0 3 br_ c=_1 1.8800 253.7008 + 2.0 3 br_ c=_2 1.8800 253.7008 + 2.0 3 br_ c=_3 1.8800 253.7008 + 2.0 2 br_ c_ 1.9200 223.6000 + 2.0 2 br_ cl_ 2.1320 209.1876 + 2.0 2 br_ cp_ 1.9200 223.6000 + 2.0 2 br_ ct_ 1.8250 268.8528 + 2.0 2 br_ f_ 1.7950 193.5000 + 2.0 2 br_ h_ 1.5080 314.1728 + 2.0 2 br_ i_ 2.4660 165.6156 + 2.0 2 br_ n+_ 1.8370 196.5940 + 2.0 2 br_ n3m_ 1.8370 203.8340 + 2.0 2 br_ n4m_ 1.8370 203.8340 + 2.0 2 br_ n=_ 1.8100 259.1980 + 2.0 3 br_ n=_1 1.8100 259.1980 + 2.0 3 br_ n=_2 1.8100 259.1980 + 2.0 3 br_ n=_3 1.8100 259.1980 + 2.0 2 br_ n_ 1.8100 206.3980 + 2.0 2 br_ na_ 1.8370 203.8340 + 2.0 2 br_ np_ 1.8100 259.1980 + 2.0 2 br_ o'_ 1.7550 233.2954 + 2.0 2 br_ o_ 1.7980 284.7988 + 2.0 2 br_ op_ 1.7550 260.8954 + 2.0 2 br_ p_ 2.1800 183.1472 + 2.0 2 br_ s'_ 2.1450 187.6017 + 2.0 2 br_ s3e_ 2.1750 187.8836 + 2.0 2 br_ s4e_ 2.1750 187.8836 + 2.0 2 br_ s_ 2.1750 187.8836 + 2.0 2 br_ si_ 2.2350 180.2320 + 2.0 2 br_ sp_ 2.1450 172.8017 + 2.0 2 c'_ c'_ 1.5000 266.4000 + 2.0 2 c'_ c3m_ 1.5200 283.0924 + 2.0 2 c'_ c4m_ 1.5200 283.0924 + 2.0 2 c'_ c=_ 1.5000 322.8000 + 2.0 3 c'_ c=_1 1.5000 322.8000 + 2.0 3 c'_ c=_2 1.5000 322.8000 + 2.0 3 c'_ c=_3 1.5000 322.8000 + 2.0 2 c'_ c_ 1.5200 283.0924 + 2.0 2 c'_ cl_ 1.7270 249.8588 + 2.0 2 c'_ cp_ 1.5000 284.3316 + 2.0 2 c'_ ct_ 1.4200 311.1492 + 2.0 2 c'_ f_ 1.3900 217.7092 + 2.0 2 c'_ h_ 1.1050 340.6175 + 2.0 2 c'_ i_ 2.0610 208.6024 + 2.0 2 c'_ n3m_ 1.4460 272.0000 + 2.0 2 c'_ n4m_ 1.4000 332.0000 + 2.0 2 c'_ n=_ 1.4050 296.2996 + 2.0 3 c'_ n=_1 1.4050 296.2996 + 2.0 3 c'_ n=_2 1.4050 296.2996 + 2.0 3 c'_ n=_3 1.4050 296.2996 + 2.0 2 c'_ n_ 1.3600 388.0000 + 2.0 2 c'_ np_ 1.4050 296.2996 + 2.0 2 c'_ o'_ 1.2200 615.3220 + 2.0 2 c'_ o-_ 1.2500 572.8860 + 2.0 2 c'_ o_ 1.3400 400.0000 + 2.0 2 c'_ op_ 1.3500 294.1008 + 2.0 2 c'_ p_ 1.7200 241.3820 + 2.0 2 c'_ s'_ 1.6110 510.2775 + 2.0 2 c'_ s-_ 1.6800 280.3060 + 2.0 2 c'_ s3e_ 1.7700 175.0035 + 2.0 2 c'_ s4e_ 1.7700 175.0035 + 2.0 2 c'_ s_ 1.7700 175.0035 + 2.0 2 c'_ si_ 1.8300 239.3552 + 2.0 2 c'_ sp_ 1.7400 215.3532 + 2.0 2 c3m_ c3m_ 1.5100 322.7158 + 2.0 2 c3m_ c4m_ 1.5260 322.7158 + 2.0 2 c3m_ c=_ 1.5000 322.8000 + 2.0 3 c3m_ c=_1 1.5000 322.8000 + 2.0 3 c3m_ c=_2 1.5000 322.8000 + 2.0 3 c3m_ c=_3 1.5000 322.8000 + 2.0 2 c3m_ c_ 1.5260 322.7158 + 2.0 2 c3m_ cl_ 1.7610 314.0000 + 2.0 2 c3m_ cp_ 1.5100 283.0924 + 2.0 2 c3m_ ct_ 1.4000 340.0000 + 2.0 2 c3m_ f_ 1.3630 496.0000 + 2.0 2 c3m_ h_ 1.1050 340.6175 + 2.0 2 c3m_ i_ 2.1200 200.0000 + 2.0 2 c3m_ n+_ 1.4620 270.8836 + 2.0 2 c3m_ n3m_ 1.4850 356.5988 + 2.0 2 c3m_ n4m_ 1.4700 356.5988 + 2.0 2 c3m_ n=_ 1.4750 336.8000 + 2.0 3 c3m_ n=_1 1.4750 336.8000 + 2.0 3 c3m_ n=_2 1.4750 336.8000 + 2.0 3 c3m_ n=_3 1.4750 336.8000 + 2.0 2 c3m_ n_ 1.4600 377.5752 + 2.0 2 c3m_ na_ 1.4700 356.5988 + 2.0 2 c3m_ np_ 1.4750 336.8000 + 2.0 2 c3m_ o'_ 1.3800 318.9484 + 2.0 2 c3m_ o3e_ 1.4340 273.2000 + 2.0 2 c3m_ o4e_ 1.4250 273.2000 + 2.0 2 c3m_ o_ 1.4250 273.2000 + 2.0 2 c3m_ op_ 1.3800 346.5484 + 2.0 2 c3m_ p_ 1.7500 249.1344 + 2.0 2 c3m_ s'_ 1.7700 257.3324 + 2.0 2 c3m_ s3e_ 1.8000 228.0000 + 2.0 2 c3m_ s4e_ 1.8000 228.0000 + 2.0 2 c3m_ s_ 1.8000 228.0000 + 2.0 2 c3m_ si_ 1.8090 238.0000 + 2.0 2 c3m_ sp_ 1.7700 242.5324 + 2.0 2 c4m_ c4m_ 1.5520 322.7158 + 2.0 2 c4m_ c=_ 1.5000 322.8000 + 2.0 3 c4m_ c=_1 1.5000 322.8000 + 2.0 3 c4m_ c=_2 1.5000 322.8000 + 2.0 3 c4m_ c=_3 1.5000 322.8000 + 2.0 2 c4m_ c_ 1.5260 322.7158 + 2.0 2 c4m_ cl_ 1.7610 314.0000 + 2.0 2 c4m_ cp_ 1.5100 283.0924 + 2.0 2 c4m_ ct_ 1.4000 340.0000 + 2.0 2 c4m_ f_ 1.3630 496.0000 + 2.0 2 c4m_ h_ 1.1050 340.6175 + 2.0 2 c4m_ i_ 2.1200 200.0000 + 2.0 2 c4m_ n+_ 1.4620 270.8836 + 2.0 2 c4m_ n3m_ 1.4700 356.5988 + 2.0 2 c4m_ n4m_ 1.4670 356.5988 + 2.0 2 c4m_ n=_ 1.4750 336.8000 + 2.0 3 c4m_ n=_1 1.4750 336.8000 + 2.0 3 c4m_ n=_2 1.4750 336.8000 + 2.0 3 c4m_ n=_3 1.4750 336.8000 + 2.0 2 c4m_ n_ 1.4600 377.5752 + 2.0 2 c4m_ na_ 1.4700 356.5988 + 2.0 2 c4m_ np_ 1.4750 336.8000 + 2.0 2 c4m_ o'_ 1.3800 318.9484 + 2.0 2 c4m_ o3e_ 1.4250 273.2000 + 2.0 2 c4m_ o4e_ 1.4462 273.2000 + 2.0 2 c4m_ o_ 1.4250 273.2000 + 2.0 2 c4m_ op_ 1.3800 346.5484 + 2.0 2 c4m_ p_ 1.7500 249.1344 + 2.0 2 c4m_ s'_ 1.7700 257.3324 + 2.0 2 c4m_ s3e_ 1.8000 228.0000 + 2.0 2 c4m_ s4e_ 1.8470 228.0000 + 2.0 2 c4m_ s_ 1.8000 228.0000 + 2.0 2 c4m_ si_ 1.8090 238.0000 + 2.0 2 c4m_ sp_ 1.7700 242.5324 + 2.0 2 c=_ c=_ 1.3300 655.2000 + 2.0 2 c=_ c_ 1.5000 322.8000 + 2.0 2 c=_ cl_ 1.7320 278.5132 + 2.0 2 c=_ cp_ 1.5000 322.8000 + 2.0 2 c=_ ct_ 1.4250 337.6424 + 2.0 2 c=_ f_ 1.3950 285.1320 + 2.0 2 c=_ h_ 1.0900 361.6000 + 2.0 2 c=_ i_ 2.0660 233.4432 + 2.0 2 c=_ n3m_ 1.4370 273.7168 + 2.0 2 c=_ n4m_ 1.4370 273.7168 + 2.0 2 c=_ n=_ 1.2600 560.0000 + 2.0 2 c=_ n_ 1.4100 279.0740 + 2.0 2 c=_ na_ 1.4370 273.7168 + 2.0 2 c=_ np_ 1.4100 331.8740 + 2.0 2 c=_ o'_ 1.3550 312.9116 + 2.0 2 c=_ o_ 1.3680 355.1988 + 2.0 2 c=_ op_ 1.3550 340.5116 + 2.0 2 c=_ p_ 1.7250 250.9988 + 2.0 2 c=_ s'_ 1.7450 255.7880 + 2.0 2 c=_ s3e_ 1.7750 254.9440 + 2.0 2 c=_ s4e_ 1.7750 254.9440 + 2.0 2 c=_ s_ 1.7750 254.9440 + 2.0 2 c=_ si_ 1.8350 241.0424 + 2.0 2 c=_ sp_ 1.7450 240.9880 + 2.0 3 c=_1 c=_1 1.4800 320.0000 + 2.0 3 c=_1 c=_2 1.4800 320.0000 + 2.0 3 c=_1 c=_3 1.3300 655.2000 + 2.0 3 c=_1 c_ 1.5000 322.8000 + 2.0 3 c=_1 cl_ 1.7320 278.5132 + 2.0 3 c=_1 cp_ 1.5000 322.8000 + 2.0 3 c=_1 ct_ 1.4250 337.6424 + 2.0 3 c=_1 f_ 1.3950 285.1320 + 2.0 3 c=_1 h_ 1.0900 361.6000 + 2.0 3 c=_1 i_ 2.0660 233.4432 + 2.0 3 c=_1 n3m_ 1.4370 273.7168 + 2.0 3 c=_1 n4m_ 1.4370 273.7168 + 2.0 3 c=_1 n=_1 1.4100 331.8740 + 2.0 3 c=_1 n=_2 1.4100 331.8740 + 2.0 3 c=_1 n=_3 1.2600 560.0000 + 2.0 3 c=_1 n_ 1.4100 279.0740 + 2.0 3 c=_1 na_ 1.4370 273.7168 + 2.0 3 c=_1 np_ 1.4100 331.8740 + 2.0 3 c=_1 o'_ 1.3550 312.9116 + 2.0 3 c=_1 o_ 1.3680 355.1988 + 2.0 3 c=_1 op_ 1.3550 340.5116 + 2.0 3 c=_1 p_ 1.7250 250.9988 + 2.0 3 c=_1 s'_ 1.7450 255.7880 + 2.0 3 c=_1 s3e_ 1.7750 254.9440 + 2.0 3 c=_1 s4e_ 1.7750 254.9440 + 2.0 3 c=_1 s_ 1.7750 254.9440 + 2.0 3 c=_1 si_ 1.8350 241.0424 + 2.0 3 c=_1 sp_ 1.7450 240.9880 + 2.0 3 c=_2 c=_2 1.4100 480.0000 + 2.0 3 c=_2 c=_3 1.4800 320.0000 + 2.0 3 c=_2 c_ 1.5000 322.8000 + 2.0 3 c=_2 cl_ 1.7320 278.5132 + 2.0 3 c=_2 cp_ 1.5000 322.8000 + 2.0 3 c=_2 ct_ 1.4250 337.6424 + 2.0 3 c=_2 f_ 1.3950 285.1320 + 2.0 3 c=_2 h_ 1.0900 361.6000 + 2.0 3 c=_2 i_ 2.0660 233.4432 + 2.0 3 c=_2 n3m_ 1.4370 273.7168 + 2.0 3 c=_2 n4m_ 1.4370 273.7168 + 2.0 3 c=_2 n=_1 1.4100 331.8740 + 2.0 3 c=_2 n=_2 1.3430 493.5268 + 2.0 3 c=_2 n=_3 1.4100 331.8740 + 2.0 3 c=_2 n_ 1.4100 279.0740 + 2.0 3 c=_2 na_ 1.4370 273.7168 + 2.0 3 c=_2 np_ 1.4100 331.8740 + 2.0 3 c=_2 o'_ 1.3550 312.9116 + 2.0 3 c=_2 o_ 1.3680 355.1988 + 2.0 3 c=_2 op_ 1.3550 340.5116 + 2.0 3 c=_2 p_ 1.7250 250.9988 + 2.0 3 c=_2 s'_ 1.7450 255.7880 + 2.0 3 c=_2 s3e_ 1.7750 254.9440 + 2.0 3 c=_2 s4e_ 1.7750 254.9440 + 2.0 3 c=_2 s_ 1.7750 254.9440 + 2.0 3 c=_2 si_ 1.8350 241.0424 + 2.0 3 c=_2 sp_ 1.7450 240.9880 + 2.0 3 c=_3 c=_3 1.3300 655.2000 + 2.0 3 c=_3 c_ 1.5000 322.8000 + 2.0 3 c=_3 cl_ 1.7320 278.5132 + 2.0 3 c=_3 cp_ 1.5000 322.8000 + 2.0 3 c=_3 ct_ 1.4250 337.6424 + 2.0 3 c=_3 f_ 1.3950 285.1320 + 2.0 3 c=_3 h_ 1.0900 361.6000 + 2.0 3 c=_3 i_ 2.0660 233.4432 + 2.0 3 c=_3 n3m_ 1.4370 273.7168 + 2.0 3 c=_3 n4m_ 1.4370 273.7168 + 2.0 3 c=_3 n=_1 1.2600 560.0000 + 2.0 3 c=_3 n=_2 1.4100 331.8740 + 2.0 3 c=_3 n=_3 1.2600 560.0000 + 2.0 3 c=_3 n_ 1.4100 279.0740 + 2.0 3 c=_3 na_ 1.4370 273.7168 + 2.0 3 c=_3 np_ 1.4100 331.8740 + 2.0 3 c=_3 o'_ 1.3550 312.9116 + 2.0 3 c=_3 o_ 1.3680 355.1988 + 2.0 3 c=_3 op_ 1.3550 340.5116 + 2.0 3 c=_3 p_ 1.7250 250.9988 + 2.0 3 c=_3 s'_ 1.7450 255.7880 + 2.0 3 c=_3 s3e_ 1.7750 254.9440 + 2.0 3 c=_3 s4e_ 1.7750 254.9440 + 2.0 3 c=_3 s_ 1.7750 254.9440 + 2.0 3 c=_3 si_ 1.8350 241.0424 + 2.0 3 c=_3 sp_ 1.7450 240.9880 + 2.0 2 c_ c_ 1.5260 322.7158 + 2.0 2 c_ cl_ 1.7610 314.0000 + 2.0 2 c_ cp_ 1.5100 283.0924 + 2.0 2 c_ ct_ 1.4000 340.0000 + 2.0 2 c_ f_ 1.3630 496.0000 + 2.0 2 c_ h_ 1.1050 340.6175 + 2.0 2 c_ i_ 2.1200 200.0000 + 2.0 2 c_ n+_ 1.4620 270.8836 + 2.0 2 c_ n3m_ 1.4700 356.5988 + 2.0 2 c_ n4m_ 1.4700 356.5988 + 2.0 2 c_ n=_ 1.4750 336.8000 + 2.0 3 c_ n=_1 1.4750 336.8000 + 2.0 3 c_ n=_2 1.4750 336.8000 + 2.0 3 c_ n=_3 1.4750 336.8000 + 2.0 2 c_ n_ 1.4600 377.5752 + 2.0 2 c_ na_ 1.4700 356.5988 + 2.0 2 c_ np_ 1.4750 336.8000 + 2.0 2 c_ o'_ 1.3800 318.9484 + 2.0 2 c_ o_ 1.4250 273.2000 + 2.0 2 c_ op_ 1.3800 346.5484 + 2.0 2 c_ p_ 1.7500 249.1344 + 2.0 2 c_ s'_ 1.7700 257.3324 + 2.0 2 c_ s_ 1.8000 228.0000 + 2.0 2 c_ si_ 1.8090 238.0000 + 2.0 2 c_ sp_ 1.7700 242.5324 + 2.0 2 ci_ ci_ 1.3900 280.0000 + 2.0 2 ci_ h_ 1.0800 363.4164 + 2.0 2 ci_ ni_ 1.3800 320.0000 + 2.0 2 cl_ cl_ 1.9880 236.5339 + 2.0 2 cl_ cp_ 1.7610 314.0000 + 2.0 2 cl_ ct_ 1.6770 292.1952 + 2.0 2 cl_ f_ 1.6470 207.1180 + 2.0 2 cl_ h_ 1.3600 345.9024 + 2.0 2 cl_ i_ 2.3180 189.3396 + 2.0 2 cl_ n+_ 1.6890 217.7248 + 2.0 2 cl_ n3m_ 1.6890 226.4260 + 2.0 2 cl_ n4m_ 1.6890 226.4260 + 2.0 2 cl_ n=_ 1.6620 280.3604 + 2.0 3 cl_ n=_1 1.6620 280.3604 + 2.0 3 cl_ n=_2 1.6620 280.3604 + 2.0 3 cl_ n=_3 1.6620 280.3604 + 2.0 2 cl_ n_ 1.6620 227.5604 + 2.0 2 cl_ na_ 1.6890 226.4260 + 2.0 2 cl_ np_ 1.6620 280.3604 + 2.0 2 cl_ o'_ 1.6070 251.7939 + 2.0 2 cl_ o_ 1.6500 307.0632 + 2.0 2 cl_ op_ 1.6070 279.3939 + 2.0 2 cl_ p_ 2.0430 208.8228 + 2.0 2 cl_ s'_ 1.9970 211.1368 + 2.0 2 cl_ s3e_ 2.0270 212.0812 + 2.0 2 cl_ s4e_ 2.0270 212.0812 + 2.0 2 cl_ s_ 2.0270 212.0812 + 2.0 2 cl_ si_ 2.0870 207.9748 + 2.0 2 cl_ sp_ 1.9970 196.3368 + 2.0 2 cp_ cp_ 1.3900 480.0000 + 2.0 2 cp_ ct_ 1.4000 321.6716 + 2.0 2 cp_ f_ 1.3630 496.0000 + 2.0 2 cp_ h_ 1.0800 363.4164 + 2.0 2 cp_ i_ 2.0410 217.4512 + 2.0 2 cp_ n+_ 1.4120 251.3344 + 2.0 2 cp_ n3m_ 1.4200 280.0000 + 2.0 2 cp_ n4m_ 1.4200 280.0000 + 2.0 2 cp_ n=_ 1.3850 316.0380 + 2.0 3 cp_ n=_1 1.3850 316.0380 + 2.0 3 cp_ n=_2 1.3850 316.0380 + 2.0 3 cp_ n=_3 1.3850 316.0380 + 2.0 2 cp_ n_ 1.4200 280.0000 + 2.0 2 cp_ na_ 1.4120 257.7752 + 2.0 2 cp_ np_ 1.3500 440.0000 + 2.0 2 cp_ o'_ 1.3300 297.4852 + 2.0 2 cp_ o_ 1.3700 384.0000 + 2.0 2 cp_ op_ 1.3700 420.0000 + 2.0 2 cp_ p_ 1.7000 235.0428 + 2.0 2 cp_ s'_ 1.7200 239.8024 + 2.0 2 cp_ s3e 1.7300 228.0000 + 2.0 2 cp_ s4e 1.7300 228.0000 + 2.0 2 cp_ s_ 1.7300 228.0000 + 2.0 2 cp_ si_ 1.8100 225.1676 + 2.0 2 cp_ sp_ 1.7106 320.0000 + 2.0 2 cr_ n=_ 1.2600 560.0000 + 2.0 3 cr_ n=_1 1.2600 560.0000 + 2.0 3 cr_ n=_2 1.2600 560.0000 + 2.0 3 cr_ n=_3 1.2600 560.0000 + 2.0 2 cr_ n_ 1.3200 388.0000 + 2.0 2 ct_ ct_ 1.2040 800.0000 + 2.0 2 ct_ f_ 1.3400 278.3932 + 2.0 2 ct_ h_ 1.0530 316.9016 + 2.0 2 ct_ i_ 2.0110 248.9268 + 2.0 2 ct_ n+_ 1.3820 278.3768 + 2.0 2 ct_ n3m_ 1.3820 286.8096 + 2.0 2 ct_ n4m_ 1.3820 286.8096 + 2.0 2 ct_ n=_ 1.3550 342.2448 + 2.0 3 ct_ n=_1 1.3550 342.2448 + 2.0 3 ct_ n=_2 1.3550 342.2448 + 2.0 3 ct_ n=_3 1.3550 342.2448 + 2.0 2 ct_ n_ 1.3550 289.4448 + 2.0 2 ct_ na_ 1.3820 286.8096 + 2.0 2 ct_ nt_ 1.1580 880.0000 + 2.0 2 ct_ o'_ 1.3000 318.8680 + 2.0 2 ct_ o_ 1.3130 367.8164 + 2.0 2 ct_ op_ 1.3000 346.4680 + 2.0 2 ct_ p_ 1.6700 273.4668 + 2.0 2 ct_ s'_ 1.6900 270.8344 + 2.0 2 ct_ s3e_ 1.7200 271.4328 + 2.0 2 ct_ s4e_ 1.7200 271.4328 + 2.0 2 ct_ s_ 1.7200 271.4328 + 2.0 2 ct_ si_ 1.7800 267.2964 + 2.0 2 ct_ sp_ 1.6900 256.0344 + 2.0 2 d_ d_ 0.7416 398.2392 + 2.0 2 f_ f_ 1.4170 259.0683 + 2.0 2 f_ h_ 1.0230 520.7304 + 2.0 2 f_ i_ 1.9810 174.1664 + 2.0 2 f_ n+_ 1.3520 178.0372 + 2.0 2 f_ n3m_ 1.3520 200.9852 + 2.0 2 f_ n4m_ 1.3520 200.9852 + 2.0 2 f_ n=_ 1.3250 242.1856 + 2.0 3 f_ n=_1 1.3250 242.1856 + 2.0 3 f_ n=_2 1.3250 242.1856 + 2.0 3 f_ n=_3 1.3250 242.1856 + 2.0 2 f_ n_ 1.3250 189.3856 + 2.0 2 f_ na_ 1.3520 200.9852 + 2.0 2 f_ np_ 1.3250 242.1856 + 2.0 2 f_ o'_ 1.2700 204.0505 + 2.0 2 f_ o_ 1.4180 224.0000 + 2.0 2 f_ op_ 1.2700 231.6505 + 2.0 2 f_ p_ 1.5400 230.3664 + 2.0 2 f_ s'_ 1.6600 195.3021 + 2.0 2 f_ s3e_ 1.6900 204.8184 + 2.0 2 f_ s4e_ 1.6900 204.8184 + 2.0 2 f_ s_ 1.6900 204.8184 + 2.0 2 f_ si_ 1.5870 297.3400 + 2.0 2 f_ sp_ 1.6600 180.5021 + 2.0 2 h_ h_ 0.7461 398.7301 + 2.0 2 h_ i_ 1.6940 292.0432 + 2.0 2 h_ n+_ 1.0650 461.1848 + 2.0 2 h_ n3m_ 1.0260 457.4592 + 2.0 2 h_ n4m_ 1.0260 457.4592 + 2.0 2 h_ n=_ 1.0380 551.2061 + 2.0 3 h_ n=_1 1.0380 551.2061 + 2.0 3 h_ n=_2 1.0380 551.2061 + 2.0 3 h_ n=_3 1.0380 551.2061 + 2.0 2 h_ n_ 1.0260 483.4512 + 2.0 2 h_ na_ 1.0260 457.4592 + 2.0 2 h_ np_ 1.0260 483.4512 + 2.0 2 h_ o'_ 0.9830 458.4610 + 2.0 2 h_ o_ 0.9600 493.8480 + 2.0 2 h_ op_ 0.9830 486.0610 + 2.0 2 h_ p_ 1.4300 224.0000 + 2.0 2 h_ s'_ 1.3730 316.8138 + 2.0 2 h_ s3e_ 1.3300 274.1288 + 2.0 2 h_ s4e_ 1.3300 274.1288 + 2.0 2 h_ s_ 1.3300 274.1288 + 2.0 2 h_ si_ 1.4630 288.3168 + 2.0 2 h_ sp_ 1.3730 236.5449 + 2.0 2 i_ i_ 2.6620 123.2110 + 2.0 2 i_ n+_ 2.0230 177.2764 + 2.0 2 i_ n3m_ 2.0230 184.0104 + 2.0 2 i_ n4m_ 2.0230 184.0104 + 2.0 2 i_ n=_ 1.9960 239.4972 + 2.0 3 i_ n=_1 1.9960 239.4972 + 2.0 3 i_ n=_2 1.9960 239.4972 + 2.0 3 i_ n=_3 1.9960 239.4972 + 2.0 2 i_ n_ 1.9960 186.6972 + 2.0 2 i_ na_ 2.0230 184.0104 + 2.0 2 i_ np_ 1.9960 239.4972 + 2.0 2 i_ o'_ 1.9410 213.2317 + 2.0 2 i_ o_ 1.9840 264.9868 + 2.0 2 i_ op_ 1.9410 240.8317 + 2.0 2 i_ p_ 2.3110 162.7080 + 2.0 2 i_ s'_ 2.3310 167.6272 + 2.0 2 i_ s3e_ 2.3610 167.7624 + 2.0 2 i_ s4e_ 2.3610 167.7624 + 2.0 2 i_ s_ 2.3610 167.7624 + 2.0 2 i_ si_ 2.4210 158.9664 + 2.0 2 i_ sp_ 2.3310 152.8272 + 2.0 2 n+_ n+_ 1.3940 193.5604 + 2.0 2 n+_ n3m_ 1.3940 211.1592 + 2.0 2 n+_ n4m_ 1.3940 211.1592 + 2.0 2 n+_ n=_ 1.3670 263.4360 + 2.0 3 n+_ n=_1 1.3670 263.4360 + 2.0 3 n+_ n=_2 1.3670 263.4360 + 2.0 3 n+_ n=_3 1.3670 263.4360 + 2.0 2 n+_ n_ 1.3670 210.6360 + 2.0 2 n+_ na_ 1.3940 211.1592 + 2.0 2 n+_ np_ 1.3670 263.4360 + 2.0 2 n+_ o'_ 1.3120 234.1060 + 2.0 2 n+_ o_ 1.3250 291.0020 + 2.0 2 n+_ op_ 1.3120 261.7060 + 2.0 2 n+_ p_ 1.6820 209.1536 + 2.0 2 n+_ s'_ 1.7020 198.0952 + 2.0 2 n+_ s_ 1.7320 200.1168 + 2.0 2 n+_ si_ 1.7920 206.9412 + 2.0 2 n+_ sp_ 1.7020 183.2952 + 2.0 2 n3m_ n3m_ 1.3940 220.8000 + 2.0 2 n3m_ n4m_ 1.3940 220.8000 + 2.0 2 n3m_ n=_ 1.3670 274.4968 + 2.0 3 n3m_ n=_1 1.3670 274.4968 + 2.0 3 n3m_ n=_2 1.3670 274.4968 + 2.0 3 n3m_ n=_3 1.3670 274.4968 + 2.0 2 n3m_ n_ 1.3670 221.6968 + 2.0 2 n3m_ na_ 1.3940 220.8000 + 2.0 2 n3m_ np_ 1.3670 274.4968 + 2.0 2 n3m_ o'_ 1.3120 246.5760 + 2.0 2 n3m_ o_ 1.3250 301.3500 + 2.0 2 n3m_ op_ 1.3120 274.1760 + 2.0 2 n3m_ p_ 1.6820 210.5400 + 2.0 2 n3m_ s'_ 1.7020 205.7752 + 2.0 2 n3m_ s3e_ 1.7320 206.9404 + 2.0 2 n3m_ s4e_ 1.7320 206.9404 + 2.0 2 n3m_ s_ 1.7320 206.9404 + 2.0 2 n3m_ si_ 1.7920 204.4236 + 2.0 2 n3m_ sp_ 1.7020 190.9752 + 2.0 2 n4m_ n4m_ 1.3940 220.8000 + 2.0 2 n4m_ n=_ 1.3670 274.4968 + 2.0 3 n4m_ n=_1 1.3670 274.4968 + 2.0 3 n4m_ n=_2 1.3670 274.4968 + 2.0 3 n4m_ n=_3 1.3670 274.4968 + 2.0 2 n4m_ n_ 1.3670 221.6968 + 2.0 2 n4m_ na_ 1.3940 220.8000 + 2.0 2 n4m_ np_ 1.3670 274.4968 + 2.0 2 n4m_ o'_ 1.3120 246.5760 + 2.0 2 n4m_ o_ 1.3250 301.3500 + 2.0 2 n4m_ op_ 1.3120 274.1760 + 2.0 2 n4m_ p_ 1.6820 210.5400 + 2.0 2 n4m_ s'_ 1.7020 205.7752 + 2.0 2 n4m_ s3e_ 1.7320 206.9404 + 2.0 2 n4m_ s4e_ 1.7320 206.9404 + 2.0 2 n4m_ s_ 1.7320 206.9404 + 2.0 2 n4m_ si_ 1.7920 204.4236 + 2.0 2 n4m_ sp_ 1.7020 190.9752 + 2.0 2 n=_ n=_ 1.2100 651.2000 + 2.0 2 n=_ n_ 1.3400 272.8000 + 2.0 2 n=_ na_ 1.3670 274.4968 + 2.0 2 n=_ np_ 1.3400 325.6000 + 2.0 2 n=_ o'_ 1.1600 575.8720 + 2.0 2 n=_ o_ 1.2980 354.0632 + 2.0 2 n=_ op_ 1.2850 319.9080 + 2.0 2 n=_ p_ 1.6550 272.7524 + 2.0 2 n=_ s'_ 1.5900 489.2400 + 2.0 2 n=_ s3e_ 1.7050 263.4208 + 2.0 2 n=_ s4e_ 1.7050 263.4208 + 2.0 2 n=_ s_ 1.7050 263.4208 + 2.0 2 n=_ si_ 1.7650 269.6064 + 2.0 2 n=_ sp_ 1.6750 246.2844 + 2.0 3 n=_1 n=_1 1.3400 325.6000 + 2.0 3 n=_1 n=_2 1.3400 325.6000 + 2.0 3 n=_1 n=_3 1.2100 651.2000 + 2.0 3 n=_1 n_ 1.3400 272.8000 + 2.0 3 n=_1 na_ 1.3670 274.4968 + 2.0 3 n=_1 np_ 1.3400 325.6000 + 2.0 3 n=_1 o'_ 1.2850 292.3080 + 2.0 3 n=_1 o_ 1.2980 354.0632 + 2.0 3 n=_1 op_ 1.2850 319.9080 + 2.0 3 n=_1 p_ 1.6550 272.7524 + 2.0 3 n=_1 s'_ 1.6750 261.0844 + 2.0 3 n=_1 s3e_ 1.7050 263.4208 + 2.0 3 n=_1 s4e_ 1.7050 263.4208 + 2.0 3 n=_1 s_ 1.7050 263.4208 + 2.0 3 n=_1 si_ 1.7650 269.6064 + 2.0 3 n=_1 sp_ 1.6750 246.2844 + 2.0 3 n=_2 n=_2 1.2760 488.0000 + 2.0 2 n=_2 n=_3 1.3400 325.6000 + 2.0 3 n=_2 n_ 1.3400 272.8000 + 2.0 3 n=_2 na_ 1.3670 274.4968 + 2.0 3 n=_2 np_ 1.3400 325.6000 + 2.0 3 n=_2 o'_ 1.2225 434.0900 + 2.0 3 n=_2 o_ 1.2980 354.0632 + 2.0 3 n=_2 op_ 1.2850 319.9080 + 2.0 3 n=_2 p_ 1.6550 272.7524 + 2.0 3 n=_2 s'_ 1.6325 375.1624 + 2.0 3 n=_2 s3e_ 1.7050 263.4208 + 2.0 3 n=_2 s4e_ 1.7050 263.4208 + 2.0 3 n=_2 s_ 1.7050 263.4208 + 2.0 3 n=_2 si_ 1.7650 269.6064 + 2.0 3 n=_2 sp_ 1.6750 246.2844 + 2.0 3 n=_3 n=_3 1.2100 651.2000 + 2.0 3 n=_3 n_ 1.3400 272.8000 + 2.0 3 n=_3 na_ 1.3670 274.4968 + 2.0 3 n=_3 np_ 1.3400 325.6000 + 2.0 3 n=_3 o'_ 1.1600 575.8720 + 2.0 3 n=_3 o_ 1.2980 354.0632 + 2.0 3 n=_3 op_ 1.2850 319.9080 + 2.0 3 n=_3 p_ 1.6550 272.7524 + 2.0 3 n=_3 s'_ 1.5900 489.2400 + 2.0 3 n=_3 s3e_ 1.7050 263.4208 + 2.0 3 n=_3 s4e_ 1.7050 263.4208 + 2.0 2 n=_3 s_ 1.7050 263.4208 + 2.0 3 n=_3 si_ 1.7650 269.6064 + 2.0 2 n=_3 sp_ 1.6750 246.2844 + 2.0 2 n_ n_ 1.3400 220.0000 + 2.0 2 n_ na_ 1.3670 221.6968 + 2.0 2 n_ np_ 1.3400 272.8000 + 2.0 2 n_ o'_ 1.2850 239.5080 + 2.0 2 n_ o_ 1.2980 301.2632 + 2.0 2 n_ op_ 1.2850 267.1080 + 2.0 2 n_ p_ 1.6550 219.9524 + 2.0 2 n_ s'_ 1.6750 208.2844 + 2.0 2 n_ s3e_ 1.7050 210.6208 + 2.0 2 n_ s4e_ 1.7050 210.6208 + 2.0 2 n_ s_ 1.7050 210.6208 + 2.0 2 n_ si_ 1.7650 216.8064 + 2.0 2 n_ sp_ 1.6750 193.4844 + 2.0 2 na_ na_ 1.3940 220.8000 + 2.0 2 na_ np_ 1.3670 274.4968 + 2.0 2 na_ o'_ 1.3120 246.5760 + 2.0 2 na_ o_ 1.3250 301.3500 + 2.0 2 na_ op_ 1.3120 274.1760 + 2.0 2 na_ p_ 1.6820 210.5400 + 2.0 2 na_ s'_ 1.7020 205.7752 + 2.0 2 na_ s3e_ 1.7320 206.9404 + 2.0 2 na_ s4e_ 1.7320 206.9404 + 2.0 2 na_ s_ 1.7320 206.9404 + 2.0 2 na_ si_ 1.7920 204.4236 + 2.0 2 na_ sp_ 1.7020 190.9752 + 2.0 2 np_ np_ 1.3400 408.0000 + 2.0 2 np_ o'_ 1.2850 292.3080 + 2.0 2 np_ o_ 1.2980 354.0632 + 2.0 2 np_ op_ 1.2850 319.9080 + 2.0 2 np_ p_ 1.6550 272.7524 + 2.0 2 np_ s'_ 1.6750 261.0844 + 2.0 2 np_ s3e_ 1.7050 263.4208 + 2.0 2 np_ s4e_ 1.7050 263.4208 + 2.0 2 np_ s_ 1.7050 263.4208 + 2.0 2 np_ si_ 1.7650 269.6064 + 2.0 2 np_ sp_ 1.6750 246.2844 + 2.0 2 nt_ nt_ 1.0976 1632.4955 + 2.0 2 nz_ nz_ 1.0976 1632.4955 + 2.0 2 o'_ o'_ 1.1100 484.8000 + 2.0 2 o'_ o_ 1.2430 323.1720 + 2.0 2 o'_ op_ 1.2300 272.4000 + 2.0 2 o'_ p_ 1.4800 524.0000 + 2.0 2 o'_ s'_ 1.5400 421.5188 + 2.0 2 o'_ s3e_ 1.6500 239.5744 + 2.0 2 o'_ s4e_ 1.6500 239.5744 + 2.0 2 o'_ s_ 1.5900 360.4188 + 2.0 2 o'_ si_ 1.6500 454.7464 + 2.0 2 o'_ sp_ 1.5600 341.2736 + 2.0 2 o-_ p_ 1.4800 428.0000 + 2.0 2 o_ o_ 1.2080 833.6868 + 2.0 2 o_ op_ 1.2430 350.7720 + 2.0 2 o_ p_ 1.6100 245.2000 + 2.0 2 o_ s'_ 1.6330 286.7584 + 2.0 2 o_ s3e_ 1.6930 288.0848 + 2.0 2 o_ s4e_ 1.6930 288.0848 + 2.0 2 o_ s_ 1.6930 288.0848 + 2.0 2 o_ si_ 1.6650 392.8000 + 2.0 2 o_ sp_ 1.6330 271.9584 + 2.0 2 op_ op_ 1.2300 300.0000 + 2.0 2 op_ p_ 1.6300 286.0904 + 2.0 2 op_ s'_ 1.6200 262.9744 + 2.0 2 op_ s3e_ 1.6800 266.7748 + 2.0 2 op_ s4e_ 1.6800 266.7748 + 2.0 2 op_ s_ 1.6800 266.7748 + 2.0 2 op_ si 1.5870 292.2400 + 2.0 2 op_ sp_ 1.6500 247.8440 + 2.0 2 p_ p_ 1.9700 176.0000 + 2.0 2 p_ s'_ 1.9700 255.2524 + 2.0 2 p_ s-_ 1.9800 210.9800 + 2.0 2 p_ s3e_ 2.0200 186.8792 + 2.0 2 p_ s4e_ 2.0200 186.8792 + 2.0 2 p_ s_ 2.0200 186.8792 + 2.0 2 p_ si_ 1.9170 168.2072 + 2.0 2 p_ sp_ 1.9900 175.1796 + 2.0 2 s'_ s'_ 1.9700 320.0000 + 2.0 2 s'_ s3e_ 2.0400 189.9260 + 2.0 2 s'_ s4e_ 2.0400 189.9260 + 2.0 2 s'_ s_ 2.0400 189.9260 + 2.0 2 s'_ si_ 2.0800 247.5744 + 2.0 2 s'_ sp_ 1.9900 240.0000 + 2.0 2 s3e_ s3e_ 2.0000 180.0000 + 2.0 2 s3e_ s4e_ 2.0000 180.0000 + 2.0 2 s3e_ s_ 2.1000 160.0000 + 2.0 2 s3e_ si_ 2.1300 177.2928 + 2.0 2 s3e_ sp_ 2.0400 175.1260 + 2.0 2 s4e_ s4e_ 2.0000 180.0000 + 2.0 2 s4e_ s_ 2.1000 160.0000 + 2.0 2 s4e_ si_ 2.1300 177.2928 + 2.0 2 s4e_ sp_ 2.0400 175.1260 + 2.0 2 s_ s_ 2.0547 180.0000 + 2.0 2 s_ si_ 2.1300 177.2928 + 2.0 2 s_ sp_ 2.0400 175.1260 + 2.0 2 si_ si_ 2.1900 144.0000 + 2.0 2 si_ sp_ 2.1000 167.4260 + 2.0 2 sp_ sp_ 2.0100 160.0000 + + +#quartic_bond cff91 + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!--- --- ----- ----- ------- -------- -------- -------- + 3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600 + 3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000 + 3.0 10 az ob 2.2643 131.8700 462.6760 650.2020 + 2.1 8 br c 1.9390 151.1370 0.0000 0.0000 + 2.1 8 c c 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c c 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200 + 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971 + 1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971 + 2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300 + 1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000 + 2.1 8 c cl 1.7900 194.3190 0.0000 0.0000 + 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628 + 2.1 8 c f 1.3900 403.0320 0.0000 0.0000 + 2.1 8 c h 1.1010 345.0000 -691.8900 844.6000 + 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000 + 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000 + 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900 + 1.1 1 c n= 1.4750 336.0000 0.0000 0.0000 + 1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000 + 1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000 + 2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143 + 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842 + 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300 + 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142 + 2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333 + 2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333 + 2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333 + 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722 + 2.2 9 c si 1.8995 189.6536 -279.4210 307.5135 + 1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328 + 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000 + 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500 + 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000 + 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415 + 3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282 + 1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415 + 1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415 + 3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601 + 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621 + 3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459 + 3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039 + 1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621 + 3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282 + 3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601 + 1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621 + 2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000 + 2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000 + 2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362 + 2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828 + 2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311 + 2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362 + 1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003 + 1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810 + 2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418 + 1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231 + 2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659 + 1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600 + 2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319 + 2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418 + 2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824 + 2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812 + 3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844 + 2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345 + 2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640 + 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345 + 2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173 + 2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151 + 2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242 + 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909 + 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671 + 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134 + 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655 + 2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442 + 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090 + 2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442 + 3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157 + 2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659 + 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498 + 1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000 + 1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000 + 1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000 + 1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000 + 2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824 + 2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812 + 1.0 4 f f 1.4200 330.3795 -647.0052 760.1593 + 1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593 + 3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185 + 2.1 8 h h 0.7414 414.0000 0.0000 0.0000 + 3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456 + 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630 + 2.2 9 h si 1.4783 202.7798 -305.3603 280.2685 + 1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998 + 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570 + 3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081 + 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056 + 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262 + 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647 + 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000 + 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658 + 1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200 + 1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446 + 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000 + 3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700 + 1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262 + 2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290 + 2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396 + 2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396 + 3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200 + 3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300 + 3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188 + 3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308 + 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099 + 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437 + 2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000 + 3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198 + 2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000 + 2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000 + 3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601 + 3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800 + 3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300 + 1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067 + 3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700 + 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103 + 2.2 9 si si 2.3384 114.2164 -140.4212 80.7084 + + +#quadratic_angle cff91_auto + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!--- --- ----- ----- ----- -------- ------- + 2.0 2 * c'_ * 120.0000 65.0000 + 2.0 2 *1 c'_ si_ 120.0000 34.6000 + 2.0 2 *2 c'_ h_ 110.0000 55.0000 + 2.0 2 *3 c'_ f_ 120.0000 99.0000 + 2.0 2 *4 c'_ s'_ 123.0000 80.0000 + 2.0 2 *5 c'_ s3e_ 120.0000 40.0000 + 2.0 2 *5 c'_ s4e_ 120.0000 40.0000 + 2.0 2 *5 c'_ s_ 120.0000 40.0000 + 2.0 2 *6 c'_ o'_ 120.0000 68.0000 + 2.0 2 *7 c'_ o_ 110.0000 122.0000 + 2.0 2 *8 c'_ n3m_ 120.0000 53.5000 + 2.0 2 *8 c'_ n4m_ 120.0000 53.5000 + 2.0 2 *8 c'_ n_ 120.0000 53.5000 + 2.0 2 *9 c'_ c3m_ 120.0000 40.0000 + 2.0 2 *9 c'_ c4m_ 120.0000 40.0000 + 2.0 2 *9 c'_ c_ 120.0000 40.0000 + 2.0 2 c_ c'_ c_ 115.0000 40.0000 + 2.0 2 c_ c'_ n3m_ 114.0000 82.0000 + 2.0 2 c_ c'_ n4m_ 114.0000 82.0000 + 2.0 2 c_ c'_ n_ 114.0000 82.0000 + 2.0 2 h_ c'_ h_ 117.0200 26.3900 + 2.0 2 h_ c'_ o'_ 120.0000 55.0000 + 2.0 2 n3m_ c'_ o'_ 125.0000 145.0000 + 2.0 2 n4m_ c'_ o'_ 123.0000 145.0000 + 2.0 2 n_ c'_ n_ 120.0000 102.0000 + 2.0 2 n_ c'_ o'_ 123.0000 145.0000 + 2.0 2 o'_ c'_ o_ 123.0000 145.0000 + 2.0 2 * c3m_ * 109.5000 60.0000 + 2.0 2 *1 c3m_ si_ 112.3000 34.6000 + 2.0 2 *2 c3m_ h_ 109.5000 44.0000 + 2.0 2 *3 c3m_ f_ 107.8000 95.0000 + 2.0 2 *4 c3m_ s'_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s3e_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s4e_ 109.5000 62.0000 + 2.0 2 *4 c3m_ s_ 109.5000 62.0000 + 2.0 2 *5 c3m_ o'_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o3e_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o4e_ 109.5000 70.0000 + 2.0 2 *5 c3m_ o_ 109.5000 70.0000 + 2.0 2 *6 c3m_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c3m_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c3m_ n_ 109.5000 50.0000 + 2.0 2 *7 c3m_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c3m_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c3m_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000 + 2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 c3m_ c3m_ n_ 112.0000 50.0000 + 2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000 + 2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 c4m_ c3m_ n_ 112.0000 50.0000 + 2.0 2 c_ c3m_ n_ 112.0000 50.0000 + 2.0 2 f_ c3m_ h_ 107.1000 62.0000 + 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000 + 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000 + 2.0 2 * c4m_ * 109.5000 60.0000 + 2.0 2 *1 c4m_ si_ 112.3000 34.6000 + 2.0 2 *2 c4m_ h_ 109.5000 44.0000 + 2.0 2 *3 c4m_ f_ 107.8000 95.0000 + 2.0 2 *4 c4m_ s'_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s3e_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s4e_ 109.5000 62.0000 + 2.0 2 *4 c4m_ s_ 109.5000 62.0000 + 2.0 2 *5 c4m_ o'_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o3e_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o4e_ 109.5000 70.0000 + 2.0 2 *5 c4m_ o_ 109.5000 70.0000 + 2.0 2 *6 c4m_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c4m_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c4m_ n_ 109.5000 50.0000 + 2.0 2 *7 c4m_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c4m_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c4m_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c4m_ n_ 112.0000 50.0000 + 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000 + 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000 + 2.0 2 c4m_ c4m_ n_ 112.0000 50.0000 + 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000 + 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000 + 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000 + 2.0 2 c_ c4m_ n_ 112.0000 50.0000 + 2.0 2 f_ c4m_ h_ 107.1000 62.0000 + 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000 + 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000 + 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000 + 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000 + 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000 + 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000 + 2.0 2 * c=_ * 120.0000 60.0000 + 2.0 2 *1 c=_ si_ 120.0000 34.6000 + 2.0 2 *2 c=_ h_ 120.0000 37.5000 + 2.0 2 *3 c=_ f_ 120.0000 96.0000 + 2.0 2 *4 c=_ s'_ 120.0000 40.0000 + 2.0 2 *4 c=_ s3e_ 120.0000 40.0000 + 2.0 2 *4 c=_ s4e_ 120.0000 40.0000 + 2.0 2 *4 c=_ s_ 120.0000 40.0000 + 2.0 2 *5 c=_ o'_ 120.0000 68.0000 + 2.0 2 *5 c=_ o_ 120.0000 68.0000 + 2.0 2 *6 c=_ n3m_ 120.0000 90.0000 + 2.0 2 *6 c=_ n4m_ 120.0000 90.0000 + 2.0 2 *6 c=_ n_ 120.0000 90.0000 + 2.0 2 *7 c=_ c3m_ 120.0000 36.2000 + 2.0 2 *7 c=_ c4m_ 120.0000 36.2000 + 2.0 2 *7 c=_ c_ 120.0000 36.2000 + 2.0 2 * c_ * 109.5000 60.0000 + 2.0 2 *1 c_ si_ 112.3000 34.6000 + 2.0 2 *2 c_ h_ 109.5000 44.0000 + 2.0 2 *3 c_ f_ 107.8000 95.0000 + 2.0 2 *4 c_ s'_ 109.5000 62.0000 + 2.0 2 *4 c_ s3m_ 109.5000 62.0000 + 2.0 2 *4 c_ s4m_ 109.5000 62.0000 + 2.0 2 *4 c_ s_ 109.5000 62.0000 + 2.0 2 *5 c_ o_ 109.5000 70.0000 + 2.0 2 *6 c_ n3m_ 109.5000 50.0000 + 2.0 2 *6 c_ n4m_ 109.5000 50.0000 + 2.0 2 *6 c_ n_ 109.5000 50.0000 + 2.0 2 *7 c_ c3m_ 109.5000 46.0000 + 2.0 2 *7 c_ c4m_ 109.5000 46.0000 + 2.0 2 *7 c_ c_ 109.5000 46.0000 + 2.0 2 c3m_ c_ n_ 114.0000 50.0000 + 2.0 2 c4m_ c_ n_ 114.0000 50.0000 + 2.0 2 c_ c_ n3m_ 114.0000 50.0000 + 2.0 2 c_ c_ n4m_ 114.0000 50.0000 + 2.0 2 c_ c_ n_ 114.0000 50.0000 + 2.0 2 c_ c_ o_ 110.5000 46.0000 + 2.0 2 c_ c_ s_ 115.0000 46.0000 + 2.0 2 f_ c_ h_ 107.1000 62.0000 + 2.0 2 * cp_ * 120.0000 65.0000 + 2.0 2 *1 cp_ si_ 120.0000 34.6000 + 2.0 2 *2 cp_ h_ 120.0000 37.0000 + 2.0 2 *3 cp_ f_ 120.0000 99.0000 + 2.0 2 *4 cp_ s'_ 120.0000 60.0000 + 2.0 2 *4 cp_ s3e_ 120.0000 89.0000 + 2.0 2 *4 cp_ s4e_ 120.0000 89.0000 + 2.0 2 *4 cp_ s_ 120.0000 89.0000 + 2.0 2 *5 cp_ o'_ 120.0000 60.0000 + 2.0 2 *5 cp_ o_ 120.0000 60.0000 + 2.0 2 *6 cp_ n3m_ 120.0000 102.0000 + 2.0 2 *6 cp_ n4m_ 120.0000 102.0000 + 2.0 2 *6 cp_ n_ 120.0000 102.0000 + 2.0 2 *7 cp_ c3m_ 120.0000 80.0000 + 2.0 2 *7 cp_ c4m_ 120.0000 80.0000 + 2.0 2 *7 cp_ c_ 120.0000 80.0000 + 2.0 2 c_ cp_ s_ 114.0000 89.0000 + 2.0 2 * ct_ * 180.0000 200.0000 + 2.0 2 * n3m_ * 109.0000 80.0000 + 2.0 2 *1 n3m_ si_ 109.0000 41.6000 + 2.0 2 *2 n3m_ f_ 109.0000 80.0000 + 2.0 2 *3 n3m_ h_ 110.0000 41.6000 + 2.0 2 *4 n3m_ s'_ 114.0000 80.0000 + 2.0 2 *5 n3m_ s3e_ 109.0000 80.0000 + 2.0 2 *5 n3m_ s4e_ 109.0000 80.0000 + 2.0 2 *5 n3m_ s_ 109.0000 80.0000 + 2.0 2 *6 n3m_ o'_ 114.0000 80.0000 + 2.0 2 *7 n3m_ o_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n3m_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n4m_ 109.0000 80.0000 + 2.0 2 *8 n3m_ n_ 109.0000 80.0000 + 2.0 2 *9 n3m_ c_ 114.0000 80.0000 + 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000 + 2.0 2 c3m_ n3m_ c_ 113.0000 80.0000 + 2.0 2 c3m_ n3m_ h_ 110.0000 41.6000 + 2.0 2 * n4m_ * 109.0000 80.0000 + 2.0 2 *1 n4m_ si_ 109.0000 41.6000 + 2.0 2 *2 n4m_ f_ 109.0000 80.0000 + 2.0 2 *3 n4m_ h_ 110.0000 41.6000 + 2.0 2 *4 n4m_ s'_ 114.0000 80.0000 + 2.0 2 *5 n4m_ s3e_ 109.0000 80.0000 + 2.0 2 *5 n4m_ s4e_ 109.0000 80.0000 + 2.0 2 *5 n4m_ s_ 109.0000 80.0000 + 2.0 2 *6 n4m_ o'_ 114.0000 80.0000 + 2.0 2 *7 n4m_ o_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n3m_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n4m_ 109.0000 80.0000 + 2.0 2 *8 n4m_ n_ 109.0000 80.0000 + 2.0 2 *9 n4m_ c_ 110.0000 80.0000 + 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000 + 2.0 2 c4m_ n4m_ h_ 110.0000 41.6000 + 2.0 2 * n_ * 120.0000 50.0000 + 2.0 2 *1 n_ si_ 120.0000 35.0000 + 2.0 2 *2 n_ f_ 120.0000 50.0000 + 2.0 2 *3 n_ h_ 122.0000 35.0000 + 2.0 2 *4 n_ s'_ 120.0000 70.0000 + 2.0 2 *5 n_ s3e_ 120.0000 50.0000 + 2.0 2 *5 n_ s4e_ 120.0000 50.0000 + 2.0 2 *5 n_ s_ 120.0000 50.0000 + 2.0 2 *6 n_ o'_ 120.0000 80.0000 + 2.0 2 *7 n_ o_ 120.0000 50.0000 + 2.0 2 *8 n_ n_ 120.0000 50.0000 + 2.0 2 *9 n_ c3m_ 120.0000 50.0000 + 2.0 2 *9 n_ c4m_ 120.0000 50.0000 + 2.0 2 *9 n_ c_ 120.0000 50.0000 + 2.0 2 * na_ * 109.0000 80.0000 + 2.0 2 *1 na_ si_ 109.0000 41.6000 + 2.0 2 *2 na_ f_ 109.0000 80.0000 + 2.0 2 *3 na_ h_ 110.0000 41.6000 + 2.0 2 *4 na_ s'_ 114.0000 80.0000 + 2.0 2 *5 na_ s3e_ 109.0000 80.0000 + 2.0 2 *5 na_ s4e_ 109.0000 80.0000 + 2.0 2 *5 na_ s_ 109.0000 80.0000 + 2.0 2 *6 na_ o'_ 114.0000 80.0000 + 2.0 2 *7 na_ o_ 109.0000 80.0000 + 2.0 2 *8 na_ n3m_ 109.0000 80.0000 + 2.0 2 *8 na_ n4m_ 109.0000 80.0000 + 2.0 2 *8 na_ n_ 109.0000 80.0000 + 2.0 2 *9 na_ c3m_ 109.0000 80.0000 + 2.0 2 *9 na_ c4m_ 109.0000 80.0000 + 2.0 2 *9 na_ c_ 109.0000 80.0000 + 2.0 2 * np_ * 120.0000 75.0000 + 2.0 2 *1 np_ si_ 120.0000 27.5000 + 2.0 2 *2 np_ f_ 120.0000 75.0000 + 2.0 2 *3 np_ h_ 120.0000 27.5000 + 2.0 2 *4 np_ s'_ 120.0000 75.0000 + 2.0 2 *4 np_ s3e_ 120.0000 75.0000 + 2.0 2 *4 np_ s4e_ 120.0000 75.0000 + 2.0 2 *4 np_ s_ 120.0000 75.0000 + 2.0 2 *5 np_ o'_ 120.0000 75.0000 + 2.0 2 *5 np_ o_ 120.0000 75.0000 + 2.0 2 *6 np_ n_ 120.0000 75.0000 + 2.0 2 *7 np_ c3m_ 120.0000 75.0000 + 2.0 2 *7 np_ c4m_ 120.0000 75.0000 + 2.0 2 *7 np_ c_ 120.0000 75.0000 + 2.0 2 * nt_ * 180.0000 50.0000 + 2.0 2 h_ o*_ h_ 104.5000 50.0000 + 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000 + 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000 + 2.0 2 * o_ * 109.5000 60.0000 + 2.0 2 *1 o_ si_ 124.1000 56.4000 + 2.0 2 *2 o_ h_ 109.0000 58.5000 + 2.0 2 *3 o_ f_ 109.5000 60.0000 + 2.0 2 *4 o_ s'_ 109.5000 60.0000 + 2.0 2 *4 o_ s3e_ 109.5000 60.0000 + 2.0 2 *4 o_ s4e_ 109.5000 60.0000 + 2.0 2 *4 o_ s_ 109.5000 60.0000 + 2.0 2 *5 o_ o'_ 109.5000 60.0000 + 2.0 2 *5 o_ o_ 109.5000 60.0000 + 2.0 2 *6 o_ n3m_ 120.0000 72.0000 + 2.0 2 *6 o_ n4m_ 120.0010 72.0000 + 2.0 2 *6 o_ n_ 120.0000 72.0000 + 2.0 2 *7 o_ c3m_ 109.5000 60.0000 + 2.0 2 *7 o_ c4m_ 109.5000 60.0000 + 2.0 2 *7 o_ c_ 109.5000 60.0000 + 2.0 2 si o_ si_ 149.8000 31.1000 + 2.0 2 * op_ * 108.0000 75.0000 + 2.0 2 *1 op_ si_ 106.0000 27.5000 + 2.0 2 * p_ * 109.5000 45.0000 + 2.0 2 *1 p_ si_ 109.5000 30.0000 + 2.0 2 *2 p_ h_ 109.5000 45.0000 + 2.0 2 *3 p_ f_ 109.5000 45.0000 + 2.0 2 *4 p_ s'_ 120.0000 100.0000 + 2.0 2 *5 p_ s_ 109.5000 45.0000 + 2.0 2 *6 p_ o'_ 120.0000 110.0000 + 2.0 2 *7 p_ o_ 109.5000 45.0000 + 2.0 2 *8 p_ n_ 109.5000 45.0000 + 2.0 2 *9 p_ c3m_ 109.5000 45.0000 + 2.0 2 *9 p_ c4m_ 109.5000 45.0000 + 2.0 2 *9 p_ c_ 109.5000 45.0000 + 2.0 2 * s3e_ * 109.5000 75.0000 + 2.0 2 *1 s3e_ si_ 109.5000 48.0000 + 2.0 2 *2 s3e_ h_ 112.0000 31.8000 + 2.0 2 *3 s3e_ f_ 109.5000 75.0000 + 2.0 2 *4 s3e_ s'_ 109.5000 75.0000 + 2.0 2 *4 s3e_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s3e_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s3e_ s_ 109.5000 75.0000 + 2.0 2 *5 s3e_ o'_ 113.1000 42.3000 + 2.0 2 *5 s3e_ o_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s3e_ n_ 113.1000 42.3000 + 2.0 2 *7 s3e_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s3e_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s3e_ c_ 99.0000 58.0000 + 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000 + 2.0 2 * s4e_ * 109.5000 75.0000 + 2.0 2 *1 s4e_ si_ 109.5000 48.0000 + 2.0 2 *2 s4e_ h_ 112.0000 31.8000 + 2.0 2 *3 s4e_ f_ 109.5000 75.0000 + 2.0 2 *4 s4e_ s'_ 109.5000 75.0000 + 2.0 2 *4 s4e_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s4e_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s4e_ s_ 109.5000 75.0000 + 2.0 2 *5 s4e_ o'_ 113.1000 42.3000 + 2.0 2 *5 s4e_ o_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s4e_ n_ 113.1000 42.3000 + 2.0 2 *7 s4e_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s4e_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s4e_ c_ 99.0000 58.0000 + 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000 + 2.0 2 * s_ * 109.5000 50.0000 + 2.0 2 *1 s_ si_ 109.5000 48.0000 + 2.0 2 *2 s_ h_ 112.0000 31.8000 + 2.0 2 *3 s_ f_ 109.5000 75.0000 + 2.0 2 *4 s_ s'_ 109.5000 75.0000 + 2.0 2 *4 s_ s3e_ 103.5000 75.0000 + 2.0 2 *4 s_ s4e_ 103.5000 75.0000 + 2.0 2 *4 s_ s_ 103.5000 75.0000 + 2.0 2 *5 s_ o'_ 113.1000 42.3000 + 2.0 2 *5 s_ o_ 113.1000 42.3000 + 2.0 2 *6 s_ n3m_ 113.1000 42.3000 + 2.0 2 *6 s_ n4m_ 113.1000 42.3000 + 2.0 2 *6 s_ n_ 113.1000 42.3000 + 2.0 2 *7 s_ c3m_ 99.0000 58.0000 + 2.0 2 *7 s_ c4m_ 99.0000 58.0000 + 2.0 2 *7 s_ c_ 102.0000 58.0000 + 2.0 2 * si_ * 113.5000 44.4000 + 2.0 2 *1 si_ si_ 113.4000 33.3000 + 2.0 2 *2 si_ h_ 112.0000 31.8000 + 2.0 2 *3 si_ f_ 117.3000 44.1000 + 2.0 2 *4 si_ s_ 113.1000 42.3000 + 2.0 2 *5 si_ o_ 113.1000 42.3000 + 2.0 2 *6 si_ n_ 113.5000 44.4000 + 2.0 2 *7 si_ c3m_ 113.5000 44.4000 + 2.0 2 *7 si_ c4m_ 113.5000 44.4000 + 2.0 2 *7 si_ c_ 113.5000 44.4000 + 2.0 2 * sp_ * 92.5670 120.0000 + 2.0 2 *1 sp_ si_ 96.0000 48.0000 + 2.0 2 *2 sp_ h_ 96.0000 48.0000 + 2.0 2 *3 sp_ f_ 92.5670 126.5060 + 2.0 2 *4 sp_ s'_ 92.5670 126.5060 + 2.0 2 *4 sp_ s_ 92.5670 126.5060 + 2.0 2 *5 sp_ o'_ 92.5670 126.5060 + 2.0 2 *5 sp_ o_ 92.5670 126.5060 + 2.0 2 *6 sp_ n_ 92.5670 126.5060 + 2.0 2 *7 sp_ c3m_ 92.5670 126.5060 + 2.0 2 *7 sp_ c4m_ 92.5670 126.5060 + 2.0 2 *7 sp_ c_ 92.5670 126.5060 + + +#quartic_angle cff91 + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!--- --- ----- ----- ----- -------- -------- -------- -------- + 3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704 + 3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341 + 3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230 + 3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467 + 3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982 + 3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982 + 2.1 8 br c br 109.6985 71.9700 0.0000 0.0000 + 2.1 8 br c c 109.1026 64.7730 0.0000 0.0000 + 2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000 + 2.1 8 br c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 br c h 106.9999 46.0608 0.0000 0.0000 + 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271 + 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121 + 1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379 + 2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985 + 2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000 + 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379 + 2.1 8 c c f 109.2000 68.3715 0.0000 0.0000 + 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243 + 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860 + 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000 + 2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162 + 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785 + 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000 + 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838 + 2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650 + 2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000 + 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687 + 2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000 + 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694 + 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045 + 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886 + 1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229 + 1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379 + 1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000 + 1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850 + 2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000 + 1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045 + 1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045 + 2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000 + 2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000 + 1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000 + 2.1 8 f c f 109.1026 71.9700 0.0000 0.0000 + 2.1 8 f c h 108.5010 57.5760 0.0000 0.0000 + 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318 + 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000 + 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000 + 1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000 + 1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000 + 1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000 + 2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280 + 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003 + 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000 + 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006 + 2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866 + 2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000 + 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260 + 2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000 + 1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000 + 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000 + 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000 + 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820 + 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380 + 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070 + 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781 + 3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333 + 3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133 + 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215 + 3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549 + 1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215 + 3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591 + 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218 + 3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480 + 2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000 + 2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000 + 1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906 + 1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056 + 1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781 + 1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215 + 1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218 + 1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545 + 1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000 + 1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032 + 1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545 + 1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000 + 1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349 + 1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000 + 2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733 + 2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348 + 2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802 + 3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479 + 3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998 + 2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405 + 2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818 + 2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405 + 2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000 + 2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000 + 2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639 + 1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616 + 1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871 + 2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000 + 1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673 + 2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778 + 2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616 + 2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236 + 2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067 + 2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778 + 2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768 + 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000 + 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379 + 2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506 + 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000 + 2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920 + 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000 + 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000 + 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000 + 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000 + 2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573 + 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000 + 2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000 + 3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066 + 2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000 + 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000 + 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000 + 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000 + 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000 + 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000 + 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000 + 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000 + 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000 + 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000 + 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000 + 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000 + 1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000 + 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616 + 2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000 + 2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768 + 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152 + 1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370 + 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000 + 3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570 + 1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944 + 1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000 + 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000 + 3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570 + 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000 + 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667 + 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350 + 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000 + 3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429 + 3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576 + 2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000 + 2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290 + 2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380 + 3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536 + 3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919 + 2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000 + 2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000 + 2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257 + 2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280 + 2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290 + 2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800 + 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062 + 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298 + 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120 + 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000 + 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000 + 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000 + 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000 + 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000 + 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372 + 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000 + 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000 + 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000 + 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000 + 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000 + 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000 + 1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000 + 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000 + 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729 + 1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710 + 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710 + 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681 + 3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699 + 1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405 + 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000 + 3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195 + 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000 + 2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929 + 2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480 + 2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257 + 2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640 + 2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257 + 2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280 + 3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663 + 3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995 + 3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039 + 3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347 + 3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910 + 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000 + 3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495 + 1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331 + 1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000 + 3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222 + 2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000 + 2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257 + 2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000 + 3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682 + 3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981 + 3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348 + 3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224 + 3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787 + 3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852 + 3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603 + 3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280 + 3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646 + 3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463 + 3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086 + 3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290 + 3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901 + 3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013 + 3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604 + 3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452 + 3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669 + 3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268 + 3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266 + 3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736 + 3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994 + 3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119 + 3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892 + 3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956 + 3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707 + 3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019 + 3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209 + 3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523 + 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206 + 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000 + 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 + 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000 + 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000 + 2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000 + 2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172 + 2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000 + 2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000 + 2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442 + 2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000 + 2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000 + 2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000 + 1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814 + 1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000 + 1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814 + 1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000 + 1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274 + 1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000 + 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000 + 3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117 + 3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000 + 3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900 + 3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574 + 3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400 + 3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000 + 3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292 + + +#torsion_1 cff91_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L KPhi n Phi0 +!--- --- ----- ----- ----- ----- -------- --- --------- + 2.0 2 * c'_ c'_ * 0.4500 2 180.0000 + 2.0 2 * c'_ c=_ * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_1 * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_2 * 0.4500 2 180.0000 + 2.0 3 * c'_ c=_3 * 0.4500 2 180.0000 + 2.0 2 * c'_ c_ * 0.0000 0 0.0000 + 2.0 2 * c'_ cp_ * 2.5000 2 180.0000 + 2.0 2 * c'_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c'_ n3n_ * 0.7000 2 180.0000 + 2.0 2 * c'_ n=_ * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_1 * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_2 * 0.9000 2 180.0000 + 2.0 3 * c'_ n=_3 * 0.9000 2 180.0000 + 2.0 2 * c'_ n_ * 3.2000 2 180.0000 + 2.0 2 * c'_ n_ h_ 1.2000 2 180.0000 + 2.0 2 * c'_ np_ * 5.0000 2 180.0000 + 2.0 2 * c'_ np_ h 1.0000 2 180.0000 + 2.0 2 * c'_ o_ * 2.2500 2 180.0000 + 2.0 2 * c'_ op_ * 2.2500 2 180.0000 + 2.0 2 * c'_ s_ * 1.5000 2 180.0000 + 2.0 2 * c'_ si_ * 0.0000 0 0.0000 + 2.0 2 * c'_ sp_ * 1.5000 2 180.0000 + 2.0 2 * c+_ n_ * 3.4000 2 180.0000 + 2.0 2 * c=_ c=_ * 4.0750 2 180.0000 + 2.0 2 * c=_ c_ * 0.2110 3 0.0000 + 2.0 2 * c=_ cp_ * 0.5000 2 180.0000 + 2.0 2 * c=_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c=_ n3n_ * 0.5000 2 180.0000 + 2.0 2 * c=_ n=_ * 8.1500 2 180.0000 + 2.0 2 * c=_ n_ * 1.2500 2 180.0000 + 2.0 2 * c=_ na_ * 0.0000 0 0.0000 + 2.0 2 * c=_ np_ * 1.5000 2 180.0000 + 2.0 2 * c=_ np_ h_ 0.7500 2 180.0000 + 2.0 2 * c=_ o_ * 0.9000 2 180.0000 + 2.0 2 * c=_ op_ * 4.0000 2 180.0000 + 2.0 2 * c=_ p_ * 1.2500 2 180.0000 + 2.0 2 * c=_ s_ * 1.5000 2 180.0000 + 2.0 2 * c=_ si_ * 0.2110 3 0.0000 + 2.0 2 * c=_ sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000 + 2.0 3 * c=_1 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_1 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_1 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000 + 2.0 3 * c=_1 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_1 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_1 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_1 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_1 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_1 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_1 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_1 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_1 sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000 + 2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000 + 2.0 3 * c=_2 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_2 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_2 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000 + 2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000 + 2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000 + 2.0 3 * c=_2 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_2 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_2 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_2 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_2 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_2 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_2 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_2 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_2 sp_ * 6.0000 2 180.0000 + 2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000 + 2.0 3 * c=_3 c_ * 0.2110 3 0.0000 + 2.0 3 * c=_3 cp_ * 0.5000 2 180.0000 + 2.0 3 * c=_3 ct_ * 0.0000 0 0.0000 + 2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000 + 2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000 + 2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000 + 2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000 + 2.0 3 * c=_3 n_ * 1.2500 2 180.0000 + 2.0 3 * c=_3 na_ * 0.0000 0 0.0000 + 2.0 3 * c=_3 np_ * 1.5000 2 180.0000 + 2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000 + 2.0 3 * c=_3 o_ * 0.9000 2 180.0000 + 2.0 3 * c=_3 op_ * 4.0000 2 180.0000 + 2.0 3 * c=_3 p_ * 1.2500 2 180.0000 + 2.0 3 * c=_3 s_ * 1.5000 2 180.0000 + 2.0 3 * c=_3 si_ * 0.2110 3 0.0000 + 2.0 3 * c=_3 sp_ * 6.0000 2 180.0000 + 2.0 2 * c_ c_ * 0.1580 3 0.0000 + 2.0 2 * c_ cp_ * 0.0000 0 0.0000 + 2.0 2 * c_ ct_ * 0.0000 0 0.0000 + 2.0 2 * c_ n3n_ * 0.0500 3 0.0000 + 2.0 2 * c_ n=_ * 0.0000 0 0.0000 + 2.0 3 * c_ n=_1 * 0.0000 0 0.0000 + 2.0 3 * c_ n=_2 * 0.0000 0 0.0000 + 2.0 3 * c_ n=_3 * 0.0000 0 0.0000 + 2.0 2 * c_ n_ * 0.0000 0 0.0000 + 2.0 2 * c_ na_ * 0.0500 3 0.0000 + 2.0 2 * c_ np_ * 0.0000 0 0.0000 + 2.0 2 * c_ o_ * 0.1300 3 0.0000 + 2.0 2 * c_ p_ * 0.0000 0 0.0000 + 2.0 2 * c_ s_ * 0.1367 3 0.0000 + 2.0 2 * c_ si_ * 0.1111 3 0.0000 + 2.0 2 * cp_ cp_ * 3.0000 2 180.0000 + 2.0 2 * cp_ ct_ * 0.0000 0 0.0000 + 2.0 2 * cp_ n3n_ * 0.5000 2 180.0000 + 2.0 2 * cp_ n=_ * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_1 * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_2 * 1.2500 2 180.0000 + 2.0 3 * cp_ n=_3 * 1.2500 2 180.0000 + 2.0 2 * cp_ n_ * 2.2500 2 180.0000 + 2.0 2 * cp_ na_ * 2.2500 2 180.0000 + 2.0 2 * cp_ np_ * 2.0000 2 180.0000 + 2.0 2 * cp_ np_ h_ 1.0000 2 180.0000 + 2.0 2 * cp_ o_ * 1.8000 2 180.0000 + 2.0 2 * cp_ o_ h_ 0.7500 2 180.0000 + 2.0 2 * cp_ op_ * 6.0000 2 180.0000 + 2.0 2 * cp_ p_ * 0.2500 3 0.0000 + 2.0 2 * cp_ s_ * 1.5000 2 180.0000 + 2.0 2 * cp_ si_ * 0.1667 3 0.0000 + 2.0 2 * cp_ sp_ * 6.0000 2 180.0000 + 2.0 2 * ct_ ct_ * 0.0000 0 0.0000 + 2.0 2 * ct_ n3n_ * 0.0000 0 0.0000 + 2.0 2 * ct_ n_ * 0.0000 0 0.0000 + 2.0 2 * ct_ na_ * 0.0000 0 0.0000 + 2.0 2 * ct_ np_ * 0.0000 0 0.0000 + 2.0 2 * ct_ o_ * 0.0000 0 0.0000 + 2.0 2 * ct_ s_ * 0.0000 0 0.0000 + 2.0 2 * ct_ si_ * 0.0000 0 0.0000 + 2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ n=_ * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000 + 2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000 + 2.0 2 * n3n_ n_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ na_ * 0.0000 0 0.0000 + 2.0 2 * n3n_ np_ * 0.0500 2 180.0000 + 2.0 2 * n3n_ o_ * 0.3000 3 0.0000 + 2.0 2 * n3n_ s_ * 0.3000 2 0.0000 + 2.0 2 * n3n_ si_ * 0.0500 3 0.0000 + 2.0 2 * n=_ n=_ * 15.0000 2 180.0000 + 2.0 2 * n=_ n_ * 0.7500 2 180.0000 + 2.0 2 * n=_ na_ * 0.0000 0 0.0000 + 2.0 2 * n=_ np_ * 1.5000 2 180.0000 + 2.0 2 * n=_ np_ h_ 0.7500 2 180.0000 + 2.0 2 * n=_ o_ * 0.7000 2 180.0000 + 2.0 2 * n=_ s_ * 0.7000 2 180.0000 + 2.0 2 * n=_ si_ * 0.2333 2 180.0000 + 2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000 + 2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000 + 2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000 + 2.0 3 * n=_1 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_1 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_1 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_1 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_1 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_1 si_ * 0.2333 2 180.0000 + 2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000 + 2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000 + 2.0 3 * n=_2 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_2 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_2 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_2 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_2 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_2 si_ * 0.2333 2 180.0000 + 2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000 + 2.0 3 * n=_3 n_ * 0.7500 2 180.0000 + 2.0 3 * n=_3 na_ * 0.0000 0 0.0000 + 2.0 3 * n=_3 np_ * 1.5000 2 180.0000 + 2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000 + 2.0 3 * n=_3 o_ * 0.7000 2 180.0000 + 2.0 3 * n=_3 s_ * 0.7000 2 180.0000 + 2.0 3 * n=_3 si_ * 0.2333 2 180.0000 + 2.0 2 * n_ n_ * 0.3750 2 180.0000 + 2.0 2 * n_ na_ * 0.0000 0 0.0000 + 2.0 2 * n_ np_ * 0.7500 2 180.0000 + 2.0 2 * n_ np_ h_ 0.3750 2 180.0000 + 2.0 2 * n_ o_ * 0.5000 2 180.0000 + 2.0 2 * n_ s_ * 0.5000 2 180.0000 + 2.0 2 * n_ si_ * 0.0000 0 0.0000 + 2.0 2 * na_ na_ * 0.2500 3 0.0000 + 2.0 2 * na_ np_ * 0.0000 0 0.0000 + 2.0 2 * na_ o_ * 0.0975 3 0.0000 + 2.0 2 * na_ s_ * 0.0975 3 0.0000 + 2.0 2 * na_ si_ * 0.0667 3 0.0000 + 2.0 2 * np_ np_ * 11.0000 2 180.0000 + 2.0 2 * np_ np_ h_ 5.5000 2 180.0000 + 2.0 2 * np_ o_ * 1.0000 2 180.0000 + 2.0 2 h_ np_ o_ * 0.5000 2 180.0000 + 2.0 2 * np_ op_ * 11.0000 2 180.0000 + 2.0 2 h_ np_ op_ * 5.5000 2 180.0000 + 2.0 2 * np_ s_ * 1.0000 2 180.0000 + 2.0 2 h_ np_ s_ * 0.5000 2 180.0000 + 2.0 2 * np_ si_ * 0.2500 2 180.0000 + 2.0 2 h_ np_ si_ * 0.1250 2 180.0000 + 2.0 2 * np_ sp_ * 10.0000 2 180.0000 + 2.0 2 h_ np_ sp_ * 5.5000 2 180.0000 + 2.0 2 * o_ o_ * 1.0000 3 0.0000 + 2.0 2 * o_ p_ * 0.3750 3 0.0000 + 2.0 2 * o_ s_ * 1.0000 3 0.0000 + 2.0 2 * o_ si_ * 0.3333 3 0.0000 + 2.0 2 * p_ s_ * 0.3750 3 0.0000 + 2.0 2 * p_ si_ * 0.0000 3 0.0000 + 2.0 2 * s_ s_ * 5.5000 2 0.0000 + 2.0 2 * s_ si_ * 0.2333 3 0.0000 + 2.0 2 * si_ si_ * 0.1667 3 0.0000 + + +#torsion_3 cff91 + +> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0) +!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- ------- + 3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0 + 3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0 + 3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0 + 3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0 + 3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0 + 3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0 + 3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0 + 3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0 + 3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0 + 3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0 + 3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0 + 3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0 + 3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0 + 2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0 + 2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0 + 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0 + 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0 + 2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0 + 2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0 + 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0 + 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0 + 1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0 + 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0 + 2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0 + 2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0 + 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0 + 1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 + 2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 + 2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0 + 2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0 + 1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 + 1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0 + 2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0 + 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0 + 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0 + 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0 + 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0 + 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0 + 2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0 + 2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 + 2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0 + 2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0 + 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0 + 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 + 2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0 + 2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0 + 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0 + 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0 + 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0 + 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 + 1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0 + 1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 + 1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0 + 1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 + 1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 + 1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0 + 1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 + 2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0 + 2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 + 2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0 + 2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0 + 2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0 + 2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0 + 1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0 + 1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0 + 2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0 + 2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0 + 2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 + 2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0 + 2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0 + 1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 + 1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0 + 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0 + 1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0 + 1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 + 1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0 + 1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 + 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0 + 1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0 + 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0 + 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0 + 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 + 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0 + 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0 + 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 + 1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 + 2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0 + 2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0 + 2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0 + 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0 + 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 + 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0 + 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0 + 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 + 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0 + 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 + 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0 + 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0 + 1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0 + 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0 + 1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0 + 2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0 + 2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0 + 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0 + 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0 + 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0 + 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0 + 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0 + 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0 + 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0 + 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0 + 2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0 + 1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0 + 1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0 + 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 + 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0 + 1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0 + 1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0 + 2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0 + 1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0 + 1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0 + 1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0 + 2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0 + 2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0 + 2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 + 2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0 + 2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 + 2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0 + 2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0 + 2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 + 2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0 + 2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0 + 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 2.1 6 c_1 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 2.1 6 c_1 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0 + 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 2.1 7 cp cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0 + 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0 + 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0 + 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 2.1 6 cp cp cp o_2 0.0000 0.0 2.5372 0.0 0.0000 0.0 + 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0 + 2.0 5 cp cp cp oz 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 3.1 12 cp cp cp p= 0.0000 0.0 5.4768 0.0 0.0000 0.0 + 2.2 9 cp cp cp si 0.0000 0.0 4.3270 0.0 0.0000 0.0 + 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0 + 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0 + 2.1 7 h cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 + 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0 + 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0 + 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 2.1 6 h cp cp o_2 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0 + 2.0 5 h cp cp oz 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 3.1 12 h cp cp p= 0.0000 0.0 2.2698 0.0 0.0000 0.0 + 2.2 9 h cp cp si 0.0000 0.0 1.5093 0.0 0.0000 0.0 + 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0 + 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0 + 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0 + 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0 + 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0 + 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 c_1 0.0000 0.0 0.8107 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 c_2 0.0000 0.0 0.8107 0.0 0.0000 0.0 + 2.1 7 cp cp n_2 hn2 0.0000 0.0 0.6107 0.0 0.0000 0.0 + 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0 + 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0 + 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0 + 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0 + 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0 + 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0 + 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0 + 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0 + 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0 + 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0 + 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0 + 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0 + 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0 + 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0 + 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0 + 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 + 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0 + 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0 + 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0 + 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0 + 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0 + 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0 + 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0 + 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0 + 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0 + 1.4 1 cp cp o c 0.0000 0.0 1.5000 0.0 0.0000 0.0 + 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 2.1 6 cp cp o_2 c_1 0.0000 0.0 0.4561 0.0 0.0000 0.0 + 2.1 7 cp cp o_2 c_2 0.0000 0.0 0.4961 0.0 0.0000 0.0 + 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0 + 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0 + 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0 + 2.0 5 cp cp oz cz -2.4045 0.0 0.4561 0.0 0.0000 0.0 + 2.0 5 h cp oz cz 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 * cp p= * -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 3.1 12 cp cp p= h -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 3.1 12 cp cp p= n= -0.2717 0.0 1.1901 0.0 0.0000 0.0 + 2.2 9 cp cp si c 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 2.2 9 cp cp si h 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 2.2 9 cp cp si si 0.0000 0.0 -0.1000 0.0 -0.0231 0.0 + 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0 + 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0 + 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0 + 1.1 1 nr cr n= c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 nr cr n=1 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 nr cr n=2 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0 + 1.1 1 n= cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n=1 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 n=2 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 + 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 + 2.0 5 oo cz oz c -4.2342 0.0 1.8099 0.0 0.0000 0.0 + 2.0 5 oo cz oz cp -3.4253 0.0 2.3292 0.0 0.0000 0.0 + 2.0 5 oo cz oz ho2 -3.0147 0.0 1.6536 0.0 0.0000 0.0 + 2.0 5 oz cz oz c -4.0149 0.0 1.8643 0.0 0.0000 0.0 + 2.0 5 oz cz oz cp -3.2773 0.0 1.3788 0.0 0.0000 0.0 + 2.0 5 oz cz oz ho2 -3.0513 0.0 1.4279 0.0 -0.1216 0.0 + 3.1 12 * n p= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 h* n p= o 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 * n= p= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= cl 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= cp 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= f 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= h 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 h* n= p= o 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 3.1 12 p= n= p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 3.1 12 p= n= p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0 + 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0 + 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0 + 3.1 12 * o p= * 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= h 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= n= 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.1 12 h* o p= o 5.7083 0.0 2.1176 0.0 0.0000 0.0 + 3.0 10 az oas sz oas -4.8417 0.0 -0.6233 0.0 -1.7530 0.0 + 3.0 10 az oas sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 az oas sz osh 1.0239 0.0 0.2734 0.0 0.0173 0.0 + 3.0 10 az oas sz oss 0.2875 0.0 1.0574 0.0 -0.0222 0.0 + 3.0 10 az ob sz oas -23.4547 0.0 5.3019 0.0 1.7206 0.0 + 3.0 10 az ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 az ob sz osh -20.7064 0.0 4.3987 0.0 -0.5242 0.0 + 3.0 10 az ob sz oss -23.4547 0.0 5.3019 0.0 1.7206 0.0 + 3.0 10 hb ob sz oas -15.3826 0.0 -4.7952 0.0 0.6596 0.0 + 3.0 10 hb ob sz ob -12.5965 0.0 -5.0843 0.0 0.2414 0.0 + 3.0 10 hb ob sz osh -12.5965 0.0 -5.0843 0.0 0.2414 0.0 + 3.0 10 hb ob sz oss -15.3826 0.0 -4.7952 0.0 0.6596 0.0 + 3.0 10 hos ob sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0 + 3.0 10 sz ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 hos osh sz oas 1.1145 0.0 -0.4708 0.0 -0.3937 0.0 + 3.0 10 hos osh sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0 + 3.0 10 hos osh sz osh 0.4627 0.0 0.1147 0.0 0.0390 0.0 + 3.0 10 hos osh sz oss 2.3777 0.0 -0.0069 0.0 -0.5244 0.0 + 1.0 4 h* osi sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0 + 1.0 4 h* osi sio h -0.7720 0.0 0.9364 0.0 -0.1169 0.0 + 1.0 4 h* osi sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0 + 1.0 4 sio osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0 + 1.0 4 sio osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0 + 1.0 4 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0 + 3.0 10 sz oss sz oas -0.3747 0.0 0.3232 0.0 -0.0194 0.0 + 3.0 10 sz oss sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0 + 3.0 10 sz oss sz osh -0.2403 0.0 0.1673 0.0 0.0002 0.0 + 3.0 10 sz oss sz oss -0.3417 0.0 0.0961 0.0 0.1683 0.0 + 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0 + 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0 + 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0 + 2.2 9 c si si c 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 c si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 cp si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 h si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 h si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + 2.2 9 si si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0 + + +#wilson_out_of_plane cff91 + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L KChi Chi0 +!--- --- ----- ----- ----- ----- -------- --------- + 1.0 1 nr c+ nr nr 54.4060 0.0000 + 1.0 1 c c- o- o- 44.1500 0.0000 + 1.0 1 h c- o- o- 45.7520 0.0000 + 1.0 1 c c= c c= 2.0568 0.0000 + 1.0 1 c c= c= h 2.0765 0.0000 + 1.0 1 c= c= h h 2.8561 0.0000 + 1.0 1 c c_0 c o_1 38.7949 0.0000 + 1.0 1 c c_0 cp o_1 38.7949 0.0000 + 1.0 1 c c_0 h o_1 38.4069 0.0000 + 1.0 1 c c_0 o o_1 46.9264 0.0000 + 1.0 1 cp c_0 cp o_1 38.7949 0.0000 + 1.0 1 cp c_0 h o_1 38.4069 0.0000 + 1.0 1 h c_0 h o_1 37.8733 0.0000 + 1.0 1 h c_0 o o_1 45.3800 0.0000 + 2.1 8 c c_1 n_2 o_1 24.3329 0.0000 + 2.1 8 c c_1 o_1 o_2 46.9264 0.0000 + 2.1 8 cp c_1 n_2 o_1 49.3740 0.0000 + 2.1 6 cp c_1 o_1 o_2 49.3740 0.0000 + 2.1 7 h c_1 n_2 o_1 23.1691 0.0000 + 2.1 8 h c_1 o_1 o_2 45.3800 0.0000 + 2.1 7 n_2 c_2 n_2 o_1 59.3740 0.0000 + 2.1 7 n_2 c_2 o_1 o_2 49.3740 0.0000 + 2.1 7 o_1 c_2 o_2 o_2 51.6374 0.0000 + 2.0 5 c cp cp cp 7.8153 0.0000 + 1.0 1 c cp cp cp 6.9644 0.0000 + 1.3 1 c cp cp np 10.4920 0.0000 + 2.1 6 c_1 cp cp cp 17.0526 0.0000 + 1.0 1 cp cp cp cp 7.1794 0.0000 + 3.1 12 cp cp cp h 4.8912 0.0000 + 1.0 1 cp cp cp h 7.6012 0.0000 + 2.1 7 cp cp cp n_2 17.0526 0.0000 + 1.0 1 cp cp cp nh 8.3206 0.0000 + 1.0 1 cp cp cp nn 10.7855 0.0000 + 1.0 1 cp cp cp o 13.0421 0.0000 + 2.1 6 cp cp cp o_2 -8.8126 0.0000 + 2.0 5 cp cp cp oz 19.8126 0.0000 + 3.1 12 cp cp cp p= 6.7092 0.0000 + 2.2 9 cp cp cp si 5.3654 0.0000 + 1.0 1 cp cp h nh 7.9682 0.0000 + 1.0 1 cp cp h np 10.4920 0.0000 + 1.0 1 cp cp h op 8.1654 0.0000 + 1.0 1 cp cp h sp 5.5684 0.0000 + 1.0 1 h cp nh nh 10.2877 0.0000 + 1.0 1 h cp nh np 8.8464 0.0000 + 1.0 1 h cp np np 14.3802 0.0000 + 1.0 1 h cp np op 10.8102 0.0000 + 1.0 1 h cp np sp 7.3414 0.0000 + 1.0 1 nn cp np np 15.0921 0.0000 + 1.1 1 n= cr nr nr 54.4060 0.0000 + 2.0 5 oo cz oz oz 51.6374 0.0000 + 1.0 1 c n c c_1 0.0000 0.0000 + 1.0 1 c n c_1 h* 0.0000 0.0000 + 1.0 1 c_1 n c_1 h* 0.0000 0.0000 + 1.0 1 c_1 n h* h* 0.0000 0.0000 + 1.1 1 c n= cr h* 0.3176 0.0000 + 2.1 8 c n_2 c_1 hn2 -5.3119 0.0000 + 2.1 7 c n_2 c_2 hn2 -5.3119 0.0000 + 2.1 8 c_1 n_2 cp hn2 4.4181 0.0000 + 2.1 8 c_1 n_2 hn2 hn2 -6.5636 0.0000 + 2.1 7 c_2 n_2 cp hn2 4.4181 0.0000 + 2.1 7 c_2 n_2 hn2 hn2 -6.5636 0.0000 + 1.0 1 c na c c 0.0000 0.0000 + 1.0 1 c na c h* 0.0000 0.0000 + 1.0 1 c na h* h* 0.0000 0.0000 + 1.0 1 cp nh cp h* 5.9154 0.0000 + 1.0 1 cp nh h* np 4.9959 0.0000 + 1.0 1 cp nn h* h* 0.0000 0.0000 + 1.0 1 c nr c+ h* 0.3176 0.0000 + 1.0 1 c+ nr h* h* 1.0035 0.0000 + 1.1 1 cr nr h* h* 1.0035 0.0000 + 3.0 10 az ob hb sz 116.0100 3.8934 + + +#wilson_out_of_plane cff91_auto + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L KChi Chi0 +!--- --- ----- ----- ----- ----- -------- --------- + 2.0 1 * c'_ * * 36.0000 0.0000 + 2.0 1 * c+_ * * 54.4060 0.0000 + 2.0 1 * c=_ * * 2.0568 0.0000 + 2.0 1 * cp_ * * 10.0000 0.0000 + 2.0 1 * n=_ * * 0.5000 0.0000 + 2.0 1 * n_ * * 0.1000 0.0000 + 2.0 1 * na_ * * 0.0000 0.0000 + 2.0 1 * np_ * * 5.5000 0.0000 + 2.0 1 * nr_ * * 1.0035 0.0000 + 2.0 1 * o_ * * 0.0000 0.0000 + 2.0 1 * p_ * * 0.0000 0.0000 + 2.0 1 * s_ * * 0.0000 0.0000 + + +#nonbond(9-6) cff91 + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@type r-eps +@combination sixth-power + +!Ver Ref I r eps +!--- --- ----- ------------- ----------- + 2.1 11 Ag 3.0222 4.10020 + 2.1 11 Al 2.9964 3.32320 + 2.1 11 Au 3.0177 6.09800 + 2.0 3 Br 4.2150 0.30500 + 2.0 3 Cl 3.9150 0.30500 + 2.1 11 Cr 2.6764 5.80440 + 2.1 11 Cu 2.6775 3.81870 + 2.1 11 Fe 2.6595 13.88920 + 2.1 11 K 4.8858 0.74410 + 2.1 11 Li 3.2494 0.72140 + 2.1 11 Mo 2.9184 9.78710 + 2.1 11 Na 3.9624 0.73800 + 2.1 11 Ni 2.6105 5.07370 + 2.1 11 Pb 3.6541 34.18600 + 2.1 11 Pd 2.8810 6.08460 + 2.1 11 Pt 2.9034 9.14470 + 2.1 11 Sn 2.9927 4.84330 + 2.1 11 W 2.9344 12.04700 + 2.1 8 ar 3.8400 0.24640 + 3.0 10 az 0.0001 0.00000 + 2.1 8 br 4.3000 0.34890 + 2.0 1 c 4.0100 0.05400 + 2.0 1 c+ 3.3080 0.12000 + 2.0 1 c- 3.9080 0.12000 + 2.1 8 c= 3.9000 0.06400 + 2.0 1 c= 4.0100 0.06400 + 2.0 1 c=1 4.0100 0.06400 + 2.0 1 c=2 4.0100 0.06400 + 2.0 1 c_0 3.3080 0.12000 + 2.1 6 c_1 3.8100 0.12000 + 2.1 7 c_2 3.8100 0.12000 + 2.1 8 ca+ 3.9800 0.30150 + 2.1 8 cl 3.9200 0.22470 + 2.0 1 cp 4.0100 0.06400 + 2.0 1 cr 3.3080 0.12000 + 2.0 1 ct 4.0100 0.06400 + 2.0 5 cz 3.9000 0.06400 + 2.1 8 f 3.2000 0.05980 + 2.0 1 h 2.9950 0.02000 + 2.0 1 h* 1.0980 0.01300 + 2.0 1 h+ 1.0980 0.01300 + 3.0 10 hb 1.2149 5.23020 + 2.1 8 he 2.9000 0.02030 + 2.1 7 hn2 1.6500 0.01300 + 2.1 6 ho2 1.1100 0.01300 + 2.0 5 ho2 1.0100 0.15000 + 3.0 10 hoa 1.2879 3.68600 + 3.0 10 hos 2.3541 0.09880 + 2.2 9 hsi 2.9400 0.02300 + 2.0 3 i 4.8000 0.40000 + 2.1 8 kr 4.3000 0.40280 + 2.0 1 n 4.0700 0.10600 + 2.0 1 n+ 3.2620 0.06500 + 3.1 12 n= 3.8000 0.08000 + 2.0 1 n= 4.1210 0.06200 + 2.0 1 n=1 4.1210 0.06200 + 2.0 1 n=2 4.1210 0.06200 + 2.1 7 n_2 3.6000 0.10600 + 2.0 1 na 4.0700 0.06500 + 2.1 8 ne 3.1300 0.07090 + 2.0 1 nh 4.0700 0.13400 + 2.0 1 nn 4.0700 0.06500 + 2.0 1 np 3.5700 0.04100 + 2.0 1 nr 4.0700 0.10600 + 2.0 1 nt 3.5700 0.06500 + 2.1 8 nz 3.7500 0.06500 + 2.0 1 nz 3.5700 0.06500 + 2.0 1 o 3.5350 0.24000 + 2.0 1 o* 3.6080 0.27400 + 2.0 1 o- 3.5960 0.16700 + 2.1 8 o= 3.5350 0.06000 + 2.1 6 o_1 3.3000 0.26700 + 2.0 1 o_1 3.5350 0.26700 + 2.1 6 o_2 3.4200 0.24000 + 3.0 10 oah 3.7245 0.10260 + 3.0 10 oas 5.2591 0.01290 + 3.0 10 ob 5.2191 0.01350 + 2.0 5 oo 3.2000 0.25700 + 2.0 1 op 3.5350 0.10900 + 3.0 10 osh 3.4618 0.15910 + 1.0 4 osi 3.3500 0.24000 + 3.0 10 oss 3.4506 0.16220 + 2.0 5 oz 3.3200 0.24000 + 2.0 3 p 4.2950 0.21500 + 3.1 12 p= 4.3000 0.21500 + 2.0 1 s 4.0270 0.07100 + 2.1 8 s' 4.0270 0.25000 + 2.0 1 s' 4.0270 0.07100 + 2.2 9 si 4.4500 0.19000 + 2.0 3 si 4.4350 0.09500 + 1.0 4 sio 4.2840 0.07000 + 2.0 1 sp 4.0270 0.07100 + 3.0 10 sz 0.0001 0.00000 + 2.1 8 xe 4.5600 0.45500 + + +#bond-bond cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!--- --- ----- ----- ----- -------- + 3.0 10 oah az oah 16.7944 + 3.0 10 oah az oas 25.1407 + 3.0 10 oah az ob 41.5999 + 3.0 10 oas az oas -108.1740 + 3.0 10 oas az ob 52.7878 + 1.0 1 c c c 0.0000 + 1.0 1 c c c- 16.4650 + 1.0 1 c c c= 7.7827 + 1.0 1 c c c=1 7.7827 + 1.0 1 c c c=2 7.7827 + 1.0 1 c c c_0 16.1683 + 2.1 8 c c c_1 5.4199 + 1.3 1 c c cp 0.0000 + 1.0 1 c c h 3.3872 + 1.0 1 c c n 3.5446 + 1.0 1 c c n+ 16.4280 + 1.1 1 c c n= 22.7100 + 1.1 1 c c n=1 22.7100 + 1.1 1 c c n=2 22.7100 + 2.1 7 c c n_2 11.1849 + 1.0 1 c c na 4.6217 + 1.0 1 c c nr 22.7100 + 1.0 1 c c o 11.4318 + 2.1 6 c c o_2 23.2647 + 1.0 4 c c oz 23.2647 + 1.0 1 c c s 10.9186 + 1.0 1 c- c h -1.1701 + 1.3 1 c- c n 0.0000 + 1.0 1 c= c c= 3.3730 + 1.0 1 c= c c=1 3.3730 + 1.0 1 c= c c=2 3.3730 + 1.0 1 c= c h 9.9922 + 1.0 1 c=1 c c=1 3.3730 + 1.0 1 c=1 c c=2 3.3730 + 1.0 1 c=1 c h 9.9922 + 1.0 1 c=2 c c=2 3.3730 + 1.0 1 c=2 c h 9.9922 + 1.0 1 c_0 c h 2.2522 + 1.0 1 c_0 c o 6.2211 + 2.1 8 c_1 c h 0.7115 + 1.0 1 c_1 c n -3.8353 + 1.3 1 c_1 c n+ 0.0000 + 1.0 1 cp c h 2.9168 + 1.0 1 h c h 5.3316 + 1.0 1 h c n 15.2994 + 1.0 1 h c n+ -1.4797 + 1.1 1 h c n= 5.6638 + 1.1 1 h c n=1 5.6638 + 1.1 1 h c n=2 5.6638 + 2.1 7 h c n_2 16.1478 + 1.0 1 h c na 12.4260 + 1.0 1 h c nr 5.6638 + 1.0 1 h c o 23.1979 + 2.1 6 h c o_2 5.6454 + 1.0 4 h c oz 5.6454 + 1.0 1 h c s 7.0463 + 2.2 9 h c si 1.6561 + 1.0 4 h c sio 6.3820 + 2.1 6 o_2 c o_2 8.2983 + 1.0 4 oz c oz 8.2983 + 1.0 1 s c s -22.3144 + 1.0 1 nr c+ nr 88.8170 + 1.0 1 c c- o- 57.8750 + 1.0 1 h c- o- 55.5960 + 1.0 1 o- c- o- 166.5900 + 1.0 1 c c= c 3.3730 + 1.0 1 c c= c= 17.7913 + 1.0 1 c c= c=1 17.7913 + 1.0 1 c c= c=2 17.7913 + 1.0 1 c c= h 3.4394 + 1.0 1 c= c= h 10.1047 + 1.0 1 c=1 c= h 10.1047 + 1.0 1 c=2 c= h 10.1047 + 1.0 1 h c= h 4.8506 + 2.1 8 o- c= o- 170.0000 + 2.1 8 s' c= s' 120.0000 + 1.0 1 c c=1 c 3.3730 + 1.0 1 c c=1 c= 17.7913 + 1.0 1 c c=1 c=1 17.7913 + 1.0 1 c c=1 c=2 17.7913 + 1.0 1 c c=1 h 3.4394 + 1.0 1 c= c=1 h 10.1047 + 1.0 1 c=1 c=1 h 10.1047 + 1.0 1 c=2 c=1 h 10.1047 + 1.0 1 h c=1 h 4.8506 + 1.0 1 c c=2 c 3.3730 + 1.0 1 c c=2 c= 17.7913 + 1.0 1 c c=2 c=1 17.7913 + 1.0 1 c c=2 c=2 17.7913 + 1.0 1 c c=2 h 3.4394 + 1.0 1 c= c=2 h 10.1047 + 1.0 1 c=1 c=2 h 10.1047 + 1.0 1 c=2 c=2 h 10.1047 + 1.0 1 h c=2 h 4.8506 + 1.0 1 c c_0 c -7.1992 + 1.0 1 c c_0 h -6.8198 + 1.0 1 c c_0 o_1 77.5201 + 1.0 1 h c_0 h -1.1646 + 1.0 1 h c_0 o_1 72.7273 + 1.0 1 o c_0 o_1 210.1813 + 2.1 8 c c_1 n_2 56.4788 + 2.1 8 c c_1 o_1 46.0685 + 2.1 8 c c_1 o_2 19.1069 + 2.1 8 cp c_1 n_2 69.9445 + 2.1 6 cp c_1 o_1 116.9445 + 2.1 6 cp c_1 o_2 69.9445 + 2.1 8 h c_1 n_2 2.8000 + 2.1 8 h c_1 o_1 42.1741 + 2.1 8 h c_1 o_2 33.1111 + 1.0 1 n c_1 n 25.9530 + 1.0 1 n c_1 o_1 138.4954 + 2.1 8 n_2 c_1 o_1 116.9445 + 2.1 8 n_2 c_1 o_2 84.5263 + 2.1 6 o_1 c_1 o_2 121.4880 + 2.1 7 n_2 c_2 n_2 84.5263 + 2.1 7 n_2 c_2 o_1 115.4645 + 2.1 7 n_2 c_2 o_2 84.5263 + 2.1 7 o_1 c_2 o_2 122.4966 + 2.1 7 o_2 c_2 o_2 83.7102 + 1.0 1 c cp cp 12.0676 + 1.3 1 c cp np 0.0000 + 2.1 6 c_1 cp cp 37.8749 + 1.0 1 cp cp cp 68.2856 + 1.0 1 cp cp h 1.0795 + 2.1 7 cp cp n_2 37.8749 + 1.0 1 cp cp nh 70.0451 + 1.0 1 cp cp nn 46.9513 + 1.0 1 cp cp np 104.8601 + 1.0 1 cp cp o 48.4754 + 2.1 6 cp cp o_2 30.3889 + 1.0 1 cp cp op 80.0290 + 1.0 4 cp cp oz 30.3889 + 2.2 9 cp cp si 21.3938 + 1.0 1 cp cp sp 72.5954 + 1.0 1 h cp nh 0.8510 + 1.0 1 h cp np 11.4027 + 2.1 6 h cp o_2 4.5800 + 1.0 1 h cp op 2.1806 + 1.0 4 h cp oz 4.5800 + 1.0 1 h cp sp -1.0209 + 1.0 1 nh cp nh 97.2420 + 1.0 1 nh cp np 124.5049 + 1.0 1 nn cp np 99.2160 + 1.0 1 np cp np 125.0057 + 1.0 1 np cp op 139.6091 + 1.0 1 np cp sp 123.7272 + 1.1 1 n= cr nr 116.9445 + 1.1 1 n=1 cr nr 116.9445 + 1.1 1 n=2 cr nr 116.9445 + 1.1 1 nr cr nr 25.9530 + 1.0 4 oo cz oz 122.4966 + 1.0 4 oz cz oz 83.7102 + 1.0 1 c n c -1.4980 + 1.0 1 c n c_1 12.1186 + 1.0 1 c n h* -3.4710 + 1.0 1 c_1 n c_1 25.9530 + 1.0 1 c_1 n h* -4.3126 + 1.0 1 h* n h* -0.5655 + 1.0 1 c n+ c 14.9590 + 1.0 1 c n+ h+ 8.6951 + 1.0 1 h+ n+ h+ 2.8266 + 1.1 1 c n= cr 48.6960 + 2.1 8 c n_2 c_1 27.8556 + 2.1 7 c n_2 c_2 27.8556 + 2.1 7 c n_2 hn2 5.2897 + 2.1 8 c_1 n_2 cp 41.4233 + 2.1 8 c_1 n_2 hn2 8.6253 + 2.1 7 c_2 n_2 cp 41.4233 + 2.1 7 c_2 n_2 hn2 8.6253 + 2.1 7 cp n_2 hn2 8.2930 + 2.1 7 hn2 n_2 hn2 10.2817 + 1.0 1 c na c -2.1113 + 1.0 1 c na h* -6.4168 + 1.0 1 h* na h* -1.8749 + 1.0 1 cp nh cp 97.2420 + 1.0 1 cp nh h* 0.5187 + 1.1 1 cp nh hi 0.5187 + 1.0 1 cp nh np 99.0082 + 1.0 1 h* nh np 2.0609 + 1.1 1 hi nh np 2.0609 + 1.0 1 cp nn h* 4.5393 + 1.0 1 h* nn h* -9.9447 + 1.0 1 cp np cp 125.0057 + 1.0 1 cp np nh 94.4808 + 1.0 1 cp np np 140.0177 + 1.0 1 c nr c+ 48.6960 + 1.0 1 c nr h* 12.5630 + 1.0 1 c+ nr h* 15.7970 + 1.1 1 cr nr h* 0.0000 + 1.0 1 h* nr h* 1.4574 + 1.0 1 c o c -7.1131 + 1.0 1 c o c_0 26.1360 + 1.0 1 c o h* -9.6879 + 1.0 1 c_0 o h* -6.2138 + 1.0 1 cp o h* 20.6577 + 1.2 1 h* o* h* -9.5000 + 2.1 6 c o_2 c_1 45.4503 + 2.1 7 c o_2 c_2 42.0941 + 2.1 6 c_1 o_2 cp 69.5999 + 2.1 6 c_1 o_2 ho2 9.5671 + 2.1 7 c_2 o_2 cp 69.5999 + 2.1 7 c_2 o_2 ho2 6.9326 + 3.0 10 az oah hoa 1.0500 + 3.0 10 az oas sz 33.7345 + 3.0 10 az ob hb 28.4668 + 3.0 10 az ob sz 79.6629 + 3.0 10 hb ob sz -21.7346 + 1.0 1 cp op cp 109.9080 + 3.0 10 hos osh sz 8.8125 + 1.0 4 h* osi sio 6.3820 + 1.0 4 sio osi sio 41.1143 + 3.0 10 sz oss sz 178.8840 + 1.0 4 c oz cz 42.0941 + 1.0 4 cp oz cz 69.5999 + 1.0 4 cz oz h 9.8230 + 1.0 4 cz oz ho2 6.9326 + 3.1 12 h p= h 20.0000 + 1.0 1 c s c -22.3144 + 1.0 1 c s h -0.5700 + 1.0 1 c s s -3.6612 + 1.0 1 h s h -0.9847 + 1.0 1 h s s -0.0556 + 2.1 8 o- s' o- 40.0000 + 2.2 9 c si c 3.7419 + 2.2 9 c si h 3.9264 + 2.2 9 c si si 2.3030 + 2.2 9 cp si h 3.9340 + 2.2 9 h si h 4.6408 + 2.2 9 h si si 3.5172 + 2.2 9 si si si 6.0704 + 1.0 4 c sio c 5.4896 + 1.0 4 c sio h 4.6016 + 1.0 4 c sio osi 5.4896 + 1.0 4 h sio h 2.9645 + 1.0 4 h sio osi 11.6183 + 1.0 4 osi sio osi 41.1143 + 1.0 1 cp sp cp 4.0747 + 3.0 10 oas sz osh 109.4200 + 3.0 10 oas sz oss 41.0346 + 3.0 10 ob sz osh 0.9313 + 3.0 10 ob sz oss 61.5679 + 3.0 10 osh sz osh 72.1792 + 3.0 10 osh sz oss 25.1384 + 3.0 10 oss sz oss 178.8840 + + +#bond-bond_1_3 cff91 + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K L K(b,b') +!--- --- ----- ----- ----- ----- -------- + 1.0 1 h c cp cp -3.4826 + 1.0 1 c cp cp cp 2.5085 + 1.0 1 c cp cp h 0.8743 + 2.1 8 cp cp cp cp 53.0000 + 1.0 1 cp cp cp cp -73.6169 + 1.0 1 cp cp cp h -6.2741 + 1.0 1 cp cp cp nh -40.3954 + 1.0 1 cp cp cp nn -9.7999 + 1.0 1 cp cp cp np -114.6133 + 1.0 1 cp cp cp o -2.2436 + 1.0 1 cp cp cp op -73.8410 + 1.0 1 cp cp cp sp -54.3603 + 1.0 1 h cp cp h -1.7077 + 1.0 1 h cp cp nh -6.2449 + 1.0 1 h cp cp nn -1.0746 + 1.0 1 h cp cp np 0.7474 + 1.0 1 h cp cp o 2.0517 + 1.0 1 h cp cp op -1.7133 + 1.0 1 h cp cp sp 0.5491 + 1.0 1 nh cp cp nh -71.6221 + 1.0 1 nh cp cp np -54.0505 + 1.0 1 np cp cp np -133.9418 + 1.0 1 np cp cp op -114.6594 + 1.0 1 np cp cp sp -87.1462 + 1.0 1 cp cp nh cp -40.3954 + 1.0 1 cp cp nh h* -23.4360 + 1.1 1 cp cp nh hi -23.4360 + 1.0 1 cp cp nh np -66.7435 + 1.0 1 h cp nh cp -6.2449 + 1.0 1 h cp nh h* -1.9118 + 1.1 1 h cp nh hi -1.9118 + 1.0 1 h cp nh np -1.3024 + 1.0 1 nh cp nh cp -71.6221 + 1.0 1 nh cp nh h* -16.8062 + 1.1 1 nh cp nh hi -16.8062 + 1.0 1 np cp nh cp -54.0505 + 1.0 1 np cp nh h* -33.0647 + 1.1 1 np cp nh hi -33.0647 + 1.0 1 cp cp nn h* 4.2366 + 1.0 1 np cp nn h* -5.1852 + 1.0 1 cp cp np cp -114.6133 + 1.0 1 cp cp np nh -66.7435 + 1.0 1 cp cp np np -149.4151 + 1.0 1 h cp np cp 0.7474 + 1.0 1 h cp np nh -1.3024 + 1.0 1 h cp np np -3.4334 + 1.0 1 nh cp np cp -54.0505 + 1.0 1 nn cp np cp 6.4383 + 1.0 1 np cp np cp -133.9418 + 1.0 1 op cp np cp -114.6594 + 1.0 1 op cp np np -101.5242 + 1.0 1 sp cp np cp -87.1462 + 1.0 1 sp cp np np -89.5542 + 1.0 1 cp cp o h* 1.1590 + 1.0 1 cp cp op cp -73.8410 + 1.0 1 h cp op cp -1.7133 + 1.0 1 np cp op cp -114.6594 + 1.0 1 cp cp sp cp -54.3603 + 1.0 1 h cp sp cp 0.5491 + 1.0 1 np cp sp cp -87.1462 + 1.0 1 cp nh np cp -54.0505 + 1.0 1 h* nh np cp -33.0647 + 1.1 1 hi nh np cp -33.0647 + 1.0 1 cp np np cp -133.9418 + + +#bond-angle cff91 + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!--- --- ----- ----- ----- ---------- ----------- + 3.0 10 oah az oah 21.5223 + 3.0 10 oah az oas 5.5077 45.3577 + 3.0 10 oah az ob 28.6676 39.7369 + 3.0 10 oas az oas 72.8961 + 3.0 10 oas az ob 56.3309 50.5314 + 1.0 1 c c c 8.0160 + 1.0 1 c c c* 17.6996 13.7504 + 1.0 1 c c c- 23.0840 19.1590 + 1.0 1 c c c= 15.9818 18.9779 + 1.0 1 c c c=1 15.9818 18.9779 + 1.0 1 c c c=2 15.9818 18.9779 + 2.1 8 c c c_1 18.1678 15.8758 + 1.3 1 c c cp 0.0000 0.0000 + 1.0 1 c c h 20.7540 11.4210 + 1.0 1 c c n -5.4790 4.6031 + 1.0 1 c c n+ 14.0620 49.7730 + 1.1 1 c c n= 19.2440 59.4220 + 1.1 1 c c n=1 19.2440 59.4220 + 1.1 1 c c n=2 19.2440 59.4220 + 2.1 7 c c n_2 18.3324 46.2073 + 1.0 1 c c na 6.0876 16.5702 + 1.0 1 c c nr 19.2440 59.4220 + 1.0 1 c c o 2.6868 20.4033 + 2.1 6 c c o_2 23.3920 47.9487 + 2.0 5 c c oz 23.3920 47.9487 + 1.0 1 c c s -3.5621 22.3865 + 1.0 1 c* c h 15.5988 14.6287 + 1.0 1 c- c h 11.8650 14.9650 + 1.3 1 c- c n 0.0000 0.0000 + 1.0 1 c= c c= 8.2266 + 1.0 1 c= c c=1 8.2266 8.2266 + 1.0 1 c= c c=2 8.2266 8.2266 + 1.0 1 c= c h 20.8767 14.2741 + 1.0 1 c=1 c c=1 8.2266 + 1.0 1 c=1 c c=2 8.2266 8.2266 + 1.0 1 c=1 c h 20.8767 14.2741 + 1.0 1 c=2 c c=2 8.2266 + 1.0 1 c=2 c h 20.8767 14.2741 + 1.0 1 c_0 c o -12.1485 6.5577 + 2.1 8 c_1 c h 12.4632 9.1765 + 1.0 1 c_1 c n -5.1640 17.3942 + 1.3 1 c_1 c n+ 0.0000 0.0000 + 1.0 1 cp c h 26.4608 11.7717 + 1.0 1 h c h 18.1030 + 1.0 1 h c n 10.6917 34.8907 + 1.0 1 h c n+ 15.8820 50.0180 + 1.1 1 h c n= 6.4066 46.3730 + 1.1 1 h c n=1 6.4066 46.3730 + 1.1 1 h c n=2 6.4066 46.3730 + 2.1 7 h c n_2 12.6574 48.1889 + 1.0 1 h c na 13.4582 42.4332 + 1.0 1 h c nr 6.4066 46.3730 + 1.0 1 h c o 4.6189 55.3270 + 2.1 6 h c o_2 8.6864 57.4975 + 2.0 5 h c oz 8.6864 57.4975 + 1.0 1 h c s 9.3225 44.9874 + 2.2 9 h c si 16.6908 18.2764 + 1.0 4 h c sio 14.7189 12.8694 + 1.0 1 s c s -20.1517 + 1.0 1 nr c+ nr 60.9880 + 1.0 1 c c- o- 51.5840 62.0560 + 1.0 1 h c- o- 36.5860 60.2920 + 1.0 1 o- c- o- 73.3500 + 1.0 1 c c= c 4.9578 + 1.0 1 c c= c= 31.5885 24.2252 + 1.0 1 c c= c=1 31.5885 24.2252 + 1.0 1 c c= c=2 31.5885 24.2252 + 1.0 1 c c= h 17.6452 15.3492 + 1.0 1 c= c= h 23.3588 19.0592 + 1.0 1 c=1 c= h 23.3588 19.0592 + 1.0 1 c=2 c= h 23.3588 19.0592 + 1.0 1 h c= h 17.9795 + 1.0 1 c c=1 c 4.9578 + 1.0 1 c c=1 c= 31.5885 24.2252 + 1.0 1 c c=1 c=1 31.5885 24.2252 + 1.0 1 c c=1 c=2 31.5885 24.2252 + 1.0 1 c c=1 h 17.6452 15.3492 + 1.0 1 c= c=1 h 23.3588 19.0592 + 1.0 1 c=1 c=1 h 23.3588 19.0592 + 1.0 1 c=2 c=1 h 23.3588 19.0592 + 1.0 1 h c=1 h 17.9795 + 1.0 1 c c=2 c 4.9578 + 1.0 1 c c=2 c= 31.5885 24.2252 + 1.0 1 c c=2 c=1 31.5885 24.2252 + 1.0 1 c c=2 c=2 31.5885 24.2252 + 1.0 1 c c=2 h 17.6452 15.3492 + 1.0 1 c= c=2 h 23.3588 19.0592 + 1.0 1 c=1 c=2 h 23.3588 19.0592 + 1.0 1 c=2 c=2 h 23.3588 19.0592 + 1.0 1 h c=2 h 17.9795 + 1.0 1 c c_0 c 13.7595 + 1.0 1 c c_0 h 10.1404 4.8798 + 1.0 1 c c_0 o_1 31.8455 46.6613 + 1.0 1 h c_0 h 9.2776 + 1.0 1 h c_0 o_1 12.4733 63.9355 + 1.0 1 o c_0 o_1 57.0987 79.4497 + 2.1 8 c c_1 n_2 25.3712 6.0803 + 2.1 8 c c_1 o_1 34.9982 37.1298 + 2.1 8 c c_1 o_2 1.3435 4.6978 + 2.1 8 cp c_1 n_2 72.8758 76.1093 + 2.1 6 cp c_1 o_1 72.8758 76.1093 + 2.1 6 cp c_1 o_2 72.8758 76.1093 + 2.1 8 h c_1 n_2 22.3253 31.3099 + 2.1 8 h c_1 o_1 15.2461 49.0551 + 2.1 8 h c_1 o_2 7.7210 19.8871 + 1.0 1 n c_1 n 68.0739 + 1.0 1 n c_1 o_1 62.7124 52.4045 + 2.1 8 n_2 c_1 o_1 32.8758 46.1093 + 2.1 6 o_1 c_1 o_2 76.2614 71.8761 + 2.1 7 n_2 c_2 n_2 49.0875 + 2.1 7 n_2 c_2 o_1 32.8758 46.1093 + 2.1 7 n_2 c_2 o_2 32.7624 39.0875 + 2.1 7 o_1 c_2 o_2 43.6008 31.8533 + 2.1 7 o_2 c_2 o_2 52.6457 + 1.0 1 c cp cp 47.0579 31.0771 + 1.3 1 c cp np 0.0000 0.0000 + 2.1 6 c_1 cp cp 23.6977 45.8865 + 1.0 1 cp cp cp 28.8708 + 1.0 1 cp cp h 20.0033 24.2183 + 2.1 7 cp cp n_2 35.8865 53.6977 + 1.0 1 cp cp nh 64.0522 87.1000 + 1.0 1 cp cp nn 39.4040 73.6548 + 1.0 1 cp cp np 42.9246 93.4857 + 1.0 1 cp cp o 58.4790 107.6806 + 2.1 6 cp cp o_2 49.6672 83.6766 + 1.0 1 cp cp op 97.6770 187.8282 + 2.0 5 cp cp oz 49.6672 83.6766 + 2.2 9 cp cp si 14.5831 23.7679 + 1.0 1 cp cp sp 98.2635 135.6617 + 1.0 1 h cp nh 20.9885 28.2335 + 1.0 1 h cp np 19.5506 39.7430 + 1.0 1 h cp op 18.9548 46.0338 + 1.0 1 h cp sp 19.9829 21.5045 + 1.0 1 nh cp nh 143.5717 + 1.0 1 nh cp np 105.2357 135.8199 + 1.0 1 nn cp np 78.2291 53.0190 + 1.0 1 np cp np 88.0095 + 1.0 1 np cp op 157.6130 201.2784 + 1.0 1 np cp sp 158.8190 146.3903 + 1.1 1 n= cr nr 76.1093 72.8758 + 1.1 1 n=1 cr nr 76.1093 72.8758 + 1.1 1 n=2 cr nr 76.1093 72.8758 + 1.1 1 nr cr nr 68.0739 + 2.0 5 oo cz oz 73.6008 81.8533 + 2.0 5 oz cz oz 102.6457 + 1.0 1 c n c -2.0497 + 1.0 1 c n c_1 3.7812 14.8633 + 1.0 1 c n h* 11.8828 5.9339 + 1.0 1 c_1 n c_1 20.0533 + 1.0 1 c_1 n h* 29.5743 10.8422 + 1.0 1 h* n h* 19.8125 + 1.0 1 c n+ c 23.0930 + 1.0 1 c n+ h+ 27.8810 6.2182 + 1.0 1 h+ n+ h+ 10.1080 + 1.1 1 c n= cr 5.7957 39.5260 + 1.1 1 c n=1 cr 5.7957 39.5260 + 1.1 1 c n=2 cr 5.7957 39.5260 + 2.1 7 c n_2 c_2 24.7740 40.3584 + 2.1 7 c n_2 hn2 13.8967 10.9972 + 2.1 7 c_2 n_2 cp 34.7791 24.3705 + 2.1 7 c_2 n_2 hn2 34.8312 15.0778 + 2.1 7 cp n_2 hn2 10.4568 12.8217 + 2.1 7 hn2 n_2 hn2 11.5780 + 1.0 1 c na c -7.2229 + 1.0 1 c na h* 31.8096 20.5799 + 1.0 1 h* na h* 28.0322 + 1.0 1 cp nh cp 113.4930 + 1.0 1 cp nh h* 7.7413 4.8660 + 1.1 1 cp nh hi 7.7413 4.8660 + 1.0 1 cp nh np 128.9399 188.5399 + 1.0 1 h* nh np -0.5376 13.6130 + 1.1 1 hi nh np -0.5376 13.6130 + 1.0 1 cp nn h* 38.5704 16.5524 + 1.0 1 h* nn h* 17.1597 + 1.0 1 cp np cp 111.2194 + 1.0 1 cp np nh 139.9650 204.4943 + 1.0 1 cp np np 125.6977 126.6400 + 1.0 1 c nr c+ 5.7957 39.5260 + 1.0 1 c nr h* 18.4860 7.8369 + 1.0 1 c+ nr h* 27.0330 7.9962 + 1.1 1 cr nr h* 24.8312 15.0778 + 1.0 1 h* nr h* 8.4895 + 1.0 1 c o c -2.8112 + 1.0 1 c o c_0 -16.6748 21.5366 + 1.0 1 c o h* 28.5800 18.9277 + 1.0 1 c_0 o h* 29.8208 22.5219 + 1.0 1 cp o h* 53.8614 23.9224 + 1.2 1 h* o* h* 22.3500 + 2.1 6 c o_2 c_1 41.9116 46.4608 + 2.1 7 c o_2 c_2 32.4816 53.5920 + 2.1 6 c_1 o_2 cp 64.3958 39.1599 + 2.1 6 c_1 o_2 ho2 37.9163 21.4364 + 2.1 7 c_2 o_2 cp 54.3958 39.1599 + 2.1 7 c_2 o_2 ho2 41.3971 19.6376 + 3.0 10 az oah hoa 32.5081 25.4496 + 3.0 10 az oas sz 32.5736 13.0576 + 3.0 10 az ob hb 8.0309 33.6313 + 3.0 10 az ob sz -3.0633 51.7087 + 3.0 10 hb ob sz 32.3573 0.0209 + 1.0 1 cp op cp 222.4125 + 3.0 10 hos osh sz 25.8526 52.9983 + 1.0 4 h* osi sio 18.0902 31.0726 + 1.0 4 sio osi sio 28.6686 + 3.0 10 sz oss sz 13.4905 + 2.0 5 c oz cz 32.4816 53.5920 + 2.0 5 cp oz cz 39.1599 64.3958 + 2.0 5 cz oz ho2 41.3971 19.6376 + 1.0 1 c s c -13.0015 + 1.0 1 c s h 10.7325 5.1221 + 1.0 1 c s s -5.3481 13.1766 + 1.0 1 h s h 7.8128 + 1.0 1 h s s -4.4794 15.8741 + 2.2 9 c si c 18.5805 + 2.2 9 c si h 13.3961 7.4104 + 2.2 9 c si si 16.9455 11.4377 + 2.2 9 cp si h 22.5947 8.7811 + 2.2 9 h si h 9.3467 + 2.2 9 h si si 5.6630 2.0706 + 2.2 9 si si si 8.9899 + 1.0 4 c sio c 4.0414 + 1.0 4 c sio h 3.3072 7.8353 + 1.0 4 c sio osi 6.4278 20.5669 + 1.0 4 h sio h 10.8897 + 1.0 4 h sio osi 6.4278 20.5669 + 1.0 4 osi sio osi 23.4380 + 1.0 4 cp sp cp 187.8084 + 3.0 10 oas sz osh 31.2369 70.2687 + 3.0 10 oas sz oss -17.4173 37.4645 + 3.0 10 ob sz osh 51.9467 96.7731 + 3.0 10 ob sz oss 15.9469 63.9598 + 3.0 10 osh sz osh 69.9792 + 3.0 10 osh sz oss 109.4210 62.4913 + 3.0 10 oss sz oss 87.3528 + + +#angle-angle cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +!Ver Ref I J K L K(theta,theta') +!--- --- ----- ----- ----- ----- --------------- + 3.0 10 oah az oah oah 11.3873 + 3.0 10 oah az oah oas 18.4525 + 3.0 10 oah az oah ob 9.6474 + 3.0 10 oas az oah oas 28.5996 + 3.0 10 oas az oah ob -2.8371 + 3.0 10 oah az oas oah -1.0313 + 3.0 10 oah az oas oas 49.3484 + 3.0 10 oah az oas ob -5.0040 + 3.0 10 oas az oas ob -7.2623 + 3.0 10 oah az ob oah 72.3254 + 3.0 10 oah az ob oas 20.5322 + 3.0 10 oas az ob oas -3.9236 + 1.0 1 c c c c -0.1729 + 1.0 1 c c c c- -7.2391 + 1.0 1 c c c c_0 -0.4167 + 1.0 1 c c c h -1.3199 + 1.0 1 c c c n 0.1524 + 1.0 1 c c c n+ -6.4251 + 1.0 1 c c c na 2.1001 + 1.0 1 c c c o -0.8330 + 1.0 1 c c c s -0.2564 + 1.0 1 c- c c h -1.0033 + 1.3 1 c- c c n -0.8489 + 1.0 1 c= c c h -1.4639 + 1.0 1 c_0 c c h -4.5020 + 1.0 1 c_1 c c h -1.8202 + 1.0 1 c_1 c c n -0.8489 + 1.3 1 c_1 c c n+ -0.8489 + 1.3 1 cp c c h -1.8202 + 1.0 1 h c c h -0.4825 + 1.0 1 h c c n -3.3697 + 1.0 1 h c c n+ 6.0274 + 1.1 1 h c c n= 1.0909 + 1.0 1 h c c na 0.5381 + 1.0 1 h c c nr 1.0909 + 1.0 1 h c c o 2.5926 + 1.0 1 h c c s -3.0031 + 1.0 1 c c c- c -13.2630 + 1.0 1 c c c- h -0.0414 + 1.3 1 c c c- n 5.6826 + 1.0 1 h c c- h -1.8086 + 1.3 1 h c c- n 0.0575 + 1.0 1 c c c= h 0.9747 + 1.0 1 c= c c= h -6.5349 + 1.0 1 h c c= h -8.2464 + 1.0 1 c c c_0 c -2.2400 + 1.0 1 c c c_0 h 0.8378 + 1.0 1 h c c_0 h -0.3879 + 1.0 1 h c c_0 o 4.7955 + 1.0 1 c c c_1 h 2.0403 + 1.0 1 c c c_1 n 5.6826 + 1.3 1 c c c_1 n+ 5.6826 + 1.0 1 h c c_1 h -3.4976 + 1.0 1 h c c_1 n 0.0575 + 1.3 1 h c c_1 n+ 0.0575 + 1.3 1 c c cp h 2.0403 + 1.0 1 h c cp h 3.0118 + 1.0 1 c c h c 0.1184 + 1.0 1 c c h c- 2.4594 + 1.0 1 c c h c= 4.1941 + 1.0 1 c c h c_0 1.0992 + 1.0 1 c c h c_1 1.0827 + 1.3 1 c c h cp 1.0827 + 1.0 1 c c h h 0.2738 + 1.0 1 c c h n -0.8896 + 1.0 1 c c h n+ 4.2440 + 1.1 1 c c h n= 2.7533 + 1.0 1 c c h na 2.4286 + 1.0 1 c c h nr 2.7533 + 1.0 1 c c h o 3.9177 + 1.0 1 c c h s 2.7985 + 1.0 1 c- c h h 2.7254 + 1.3 1 c- c h n -1.6511 + 1.0 1 c= c h c= 0.4530 + 1.0 1 c= c h h -0.1141 + 1.0 1 c_0 c h h -1.7653 + 1.0 1 c_0 c h o -0.4690 + 1.0 1 c_1 c h h -3.3867 + 1.0 1 c_1 c h n -1.6511 + 1.3 1 c_1 c h n+ -1.6511 + 1.0 1 cp c h h 2.3794 + 1.0 1 h c h h -0.3157 + 1.0 1 h c h n 4.2659 + 1.0 1 h c h n+ 3.5475 + 1.1 1 h c h n= 1.7680 + 1.0 1 h c h na 2.4321 + 1.0 1 h c h nr 1.7680 + 1.0 1 h c h o 2.4259 + 1.0 1 h c h s 0.5086 + 2.2 9 h c h si 0.0000 + 1.0 1 s c h s 0.4976 + 1.0 1 c c n c -0.5000 + 1.3 1 c c n c- 3.9738 + 1.0 1 c c n c_1 3.9738 + 1.0 1 c c n h -0.6931 + 1.3 1 c- c n h 3.0270 + 1.0 1 c_1 c n h 3.0270 + 1.0 1 h c n h 2.5621 + 1.0 1 c c n+ c -4.2781 + 1.3 1 c c n+ c_1 3.9738 + 1.0 1 c c n+ h 7.0292 + 1.3 1 c_1 c n+ h 3.0270 + 1.0 1 h c n+ h 7.3365 + 1.1 1 c c n= h -1.3055 + 1.1 1 h c n= h -2.9474 + 1.0 1 c c na c 5.9412 + 1.0 1 c c na h -2.5301 + 1.0 1 h c na h -3.5496 + 1.0 1 c c nr h -1.3055 + 1.0 1 h c nr h -2.9474 + 1.0 1 c c o c -3.5744 + 1.0 1 c c o h 0.1689 + 1.0 1 c_0 c o h -2.9540 + 1.0 1 h c o h 2.1283 + 1.0 1 c c s c -0.8766 + 1.0 1 c c s h -0.0668 + 1.0 1 h c s h -0.0640 + 1.0 1 h c s s -1.3396 + 2.2 9 h c si h 2.2050 + 1.0 1 nr c+ nr nr 0.0000 + 1.0 1 o- c- c o- 0.0000 + 1.0 1 o- c- h o- 0.0000 + 1.0 1 c c- o- o- 0.0000 + 1.0 1 h c- o- o- 0.0000 + 1.0 1 c c= c c= 0.0000 + 1.0 1 c= c= c h 0.0000 + 1.0 1 c c= c= c 0.0000 + 1.0 1 c c= c= h 0.0000 + 1.0 1 h c= c= h 0.0000 + 1.0 1 c c= h c= 0.0000 + 1.0 1 c= c= h h 0.0000 + 1.0 1 c c_0 c o_1 0.0000 + 1.0 1 h c_0 c o_1 0.0000 + 1.0 1 o c_0 c o_1 0.0000 + 1.0 1 c c_0 h o_1 0.0000 + 1.0 1 h c_0 h o_1 0.0000 + 1.0 1 o c_0 h o_1 0.0000 + 1.0 1 c c_0 o o_1 0.0000 + 1.0 1 h c_0 o o_1 0.0000 + 1.0 1 c c_0 o_1 c 0.0000 + 1.0 1 c c_0 o_1 h 0.0000 + 1.0 1 c c_0 o_1 o 0.0000 + 1.0 1 h c_0 o_1 h 0.0000 + 1.0 1 h c_0 o_1 o 0.0000 + 1.0 1 n c_1 c o_1 0.0000 + 1.0 1 n c_1 h o_1 0.0000 + 1.0 1 c c_1 n o_1 0.0000 + 1.0 1 h c_1 n o_1 0.0000 + 1.0 1 n c_1 n o_1 0.0000 + 1.0 1 c c_1 o_1 n 0.0000 + 1.0 1 h c_1 o_1 n 0.0000 + 1.0 1 n c_1 o_1 n 0.0000 + 1.0 1 cp cp c cp 0.0000 + 1.3 1 cp cp c np 0.0000 + 2.1 6 cp cp c_1 cp 5.9863 + 1.0 1 c cp cp cp 0.0000 + 1.3 1 c cp cp np 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h 0.0000 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp cp o 0.0000 + 2.2 9 cp cp cp si 0.0000 + 1.0 1 h cp cp nh 0.0000 + 1.0 1 h cp cp np 0.0000 + 1.0 1 h cp cp op 0.0000 + 1.0 1 h cp cp sp 0.0000 + 1.0 1 cp cp h cp 0.0000 + 1.0 1 cp cp h nh 0.0000 + 1.0 1 cp cp h np 0.0000 + 1.0 1 cp cp h op 0.0000 + 1.0 1 cp cp h sp 0.0000 + 1.0 1 nh cp h nh 0.0000 + 1.0 1 nh cp h np 0.0000 + 1.0 1 np cp h np 0.0000 + 1.0 1 np cp h op 0.0000 + 1.0 1 np cp h sp 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp nh h 0.0000 + 1.0 1 h cp nh nh 0.0000 + 1.0 1 h cp nh np 0.0000 + 1.0 1 cp cp nn cp 0.0000 + 1.0 1 np cp nn np 0.0000 + 1.3 1 c cp np cp 0.0000 + 1.0 1 cp cp np h 0.0000 + 1.0 1 h cp np nh 0.0000 + 1.0 1 h cp np np 0.0000 + 1.0 1 h cp np op 0.0000 + 1.0 1 h cp np sp 0.0000 + 1.0 1 nn cp np np 0.0000 + 1.0 1 cp cp o cp 0.0000 + 1.0 1 cp cp op h 0.0000 + 1.0 1 h cp op np 0.0000 + 2.2 9 cp cp si cp 0.0000 + 1.0 1 cp cp sp h 0.0000 + 1.0 1 h cp sp np 0.0000 + 1.1 1 nr cr n= nr 0.0000 + 1.1 1 n= cr nr nr 0.0000 + 1.0 1 c n c c_1 -5.1828 + 1.0 1 c_1 n c h* -3.4515 + 1.0 1 c n c_1 c 3.7692 + 1.0 1 c n c_1 h* -1.4745 + 1.0 1 c_1 n c_1 h* 0.1551 + 1.0 1 h* n c_1 h* -5.8763 + 1.0 1 c n h* c_1 -4.1671 + 1.0 1 c_1 n h* c_1 -1.1643 + 1.0 1 c_1 n h* h* -2.9106 + 1.0 1 c n+ c c -1.5155 + 1.0 1 c n+ c h+ -1.9692 + 1.0 1 h+ n+ c h+ -3.6257 + 1.0 1 c n+ h+ c -3.8350 + 1.0 1 c n+ h+ h+ -2.0310 + 1.0 1 h+ n+ h+ h+ -1.9852 + 1.0 1 c na c c 0.4261 + 1.0 1 c na c h* -10.1289 + 1.0 1 h* na c h* -9.9147 + 1.0 1 c na h* c -1.6152 + 1.0 1 c na h* h* -6.1569 + 1.0 1 cp nh cp h* 0.0000 + 1.0 1 h* nh cp np 0.0000 + 1.0 1 cp nh h* cp 0.0000 + 1.0 1 cp nh h* np 0.0000 + 1.0 1 cp nh np h* 0.0000 + 1.0 1 h* nn cp h* -10.3104 + 1.0 1 cp nn h* h* -7.6640 + 1.0 1 c+ nr c h* 0.0000 + 1.0 1 c nr c+ h* 0.0000 + 1.0 1 h* nr c+ h* 0.0000 + 1.1 1 h* nr cr h* 0.0000 + 1.0 1 c nr h* c+ 0.0000 + 1.0 1 c+ nr h* h* 0.0000 + 1.1 1 cr nr h* h* 0.0000 + 3.0 10 hb ob az sz 58.8895 + 3.0 10 az ob hb sz 44.4559 + 3.0 10 az ob sz hb 36.0652 + 2.2 9 c si c h 3.3827 + 2.2 9 c si c si 1.3465 + 2.2 9 h si c h 4.6809 + 2.2 9 h si c si 0.0000 + 2.2 9 si si c si -5.6849 + 2.2 9 h si cp h 0.0000 + 2.2 9 c si h c 2.7963 + 2.2 9 c si h h 4.4559 + 2.2 9 c si h si 3.4758 + 2.2 9 cp si h h 0.0000 + 2.2 9 h si h h 2.0665 + 2.2 9 h si h si 0.0000 + 2.2 9 si si h si 3.4924 + 2.2 9 c si si c 2.0805 + 2.2 9 c si si h -2.9623 + 2.2 9 c si si si 4.5272 + 2.2 9 h si si h 1.6082 + 2.2 9 h si si si 4.1996 + 3.0 10 osh sz oas osh 22.4453 + 3.0 10 osh sz oas oss 27.1319 + 3.0 10 osh sz ob osh 47.3546 + 3.0 10 osh sz ob oss -10.2665 + 3.0 10 oas sz osh osh -3.9259 + 3.0 10 oas sz osh oss -23.2739 + 3.0 10 ob sz osh osh 11.8717 + 3.0 10 ob sz osh oss 10.9949 + 3.0 10 osh sz osh osh 33.2746 + 3.0 10 osh sz osh oss 58.9474 + 3.0 10 oss sz osh oss 107.4240 + 3.0 10 oas sz oss osh 108.6520 + 3.0 10 ob sz oss osh 18.0153 + 3.0 10 osh sz oss osh 72.4464 + 3.0 10 osh sz oss oss 116.6570 + 3.0 10 oss sz oss oss 9.0179 + + +#end_bond-torsion_3 cff91 + +> E = (R - R0) * SUM { V(n) * cos[n*phi] } + +! LEFT RIGHT +! ----------------------------- ----------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- ------- + 1.0 1 c c c c -0.0732 0.0000 0.0000 + 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 + 1.0 1 c c c c_0 -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416 + 1.0 1 c c c c_1 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009 + 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255 + 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 + 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= 1.0166 0.0000 0.0446 + 1.0 1 c= c c c=1 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c= c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c=1 c c c=1 1.0166 0.0000 0.0446 + 1.0 1 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446 + 1.0 1 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c=2 c c c=2 1.0166 0.0000 0.0446 + 1.0 1 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 + 1.0 1 c_0 c c c_0 0.8618 0.7987 0.3127 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517 + 1.0 1 c_1 c c c_1 0.0054 -0.0005 -0.0045 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 + 1.0 1 c_1 c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c h 0.2130 0.3120 0.0777 + 1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641 + 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 + 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250 + 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 na c c na 0.0286 0.0566 -0.0493 + 1.0 1 o c c o 1.0165 0.7553 -0.4609 + 1.0 1 s c c s -0.3252 0.5008 0.5191 + 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 + 1.0 1 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 + 1.0 1 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 + 1.0 1 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 + 1.0 1 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 + 1.0 1 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 + 1.0 1 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 + 1.0 1 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 + 1.0 1 c c c_0 c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461 + 1.0 1 c c c_0 h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186 + 1.0 1 c c c_0 o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203 + 1.0 1 c c c_0 o_1 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711 + 1.0 1 h c c_0 c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369 + 1.0 1 h c c_0 h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890 + 1.0 1 h c c_0 o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 + 1.0 1 h c c_0 o_1 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463 + 1.0 1 o c c_0 h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059 + 1.0 1 o c c_0 o_1 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493 + 1.0 1 c c c_1 n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 + 1.0 1 c c c_1 o_1 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 + 1.0 1 h c c_1 n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 + 1.0 1 h c c_1 o_1 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 + 1.0 1 n c c_1 n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570 + 1.0 1 n c c_1 o_1 -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932 + 1.0 1 c c n c_1 -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781 + 1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804 + 1.0 1 c_1 c n c_1 -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353 + 1.0 1 c_1 c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585 + 1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745 + 1.0 1 h c n c_1 -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580 + 1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105 + 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 + 1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 + 1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 + 1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 + 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 1 c c o c_0 -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 + 1.0 1 c_0 c o c_0 -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835 + 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 1 h c o c_0 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763 + 1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501 + 1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840 + 1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306 + 1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726 + 1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377 + 1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418 + 1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282 + 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c= c= c -0.5916 0.0000 -0.5440 + 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c= h 0.7129 0.5161 0.0000 + 1.0 1 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c=1 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 1.0 1 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440 + 1.0 1 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c= c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000 + 1.0 1 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 h c=1 c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000 + 1.0 1 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 + 1.0 1 c c_0 o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 1 c c_0 o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562 + 1.0 1 h c_0 o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230 + 1.0 1 h c_0 o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788 + 1.0 1 o_1 c_0 o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 1 o_1 c_0 o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099 + 1.0 1 c c_1 n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424 + 1.0 1 c c_1 n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440 + 1.0 1 h c_1 n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646 + 1.0 1 h c_1 n c_1 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274 + 1.0 1 h c_1 n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172 + 1.0 1 n c_1 n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319 + 1.0 1 o_1 c_1 n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007 + 1.0 1 o_1 c_1 n c_1 -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 1 o_1 c_1 n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816 + 1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000 + 1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp cp cp -0.1185 6.3204 0.0000 + 1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 + 1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000 + 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000 + 1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000 + 1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000 + 1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000 + 1.0 1 h cp cp h 0.0000 -0.6890 0.0000 + 1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000 + 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000 + 1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000 + 1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000 + 1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000 + 1.0 1 nh cp cp nh 0.0000 1.0731 0.0000 + 1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000 + 1.0 1 np cp cp np 0.0000 3.3210 0.0000 + 1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000 + 1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000 + 1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000 + 1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000 + 1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000 + 1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000 + 1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000 + 1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000 + 1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000 + 1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000 + 1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000 + 1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000 + 1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000 + 1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000 + 1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000 + 1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000 + 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000 + 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000 + 1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000 + 1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000 + 1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000 + 1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000 + 1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000 + 1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000 + 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000 + 1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000 + 1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000 + 1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000 + 1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000 + 1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000 + 1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000 + 1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000 + 1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000 + 1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000 + 1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000 + 1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000 + 1.1 1 nr cr n= c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 nr cr n=1 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 nr cr n=2 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.1 1 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000 + 1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000 + 1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000 + 1.0 1 cp np np cp 0.0000 -7.7834 0.0000 + 1.0 1 c s s c -0.0160 0.0642 -0.0775 + 1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004 + 1.0 1 h s s h -0.0171 0.5036 0.0749 + + +#middle_bond-torsion_3 cff91 + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- + 1.0 1 c c c c -17.7870 -7.1877 0.0000 + 1.0 1 c c c c- -15.9260 -5.9318 -2.5361 + 1.0 1 c c c c= -2.2408 0.0000 -5.4870 + 1.0 1 c c c c=1 -2.2408 0.0000 -5.4870 + 1.0 1 c c c c=2 -2.2408 0.0000 -5.4870 + 1.0 1 c c c c_0 -11.4432 -4.0489 -1.6027 + 2.1 8 c c c c_1 -1.5945 0.2267 -0.6911 + 1.0 1 c c c h -14.8790 -3.6581 -0.3138 + 1.0 1 c c c n -4.2324 -3.3023 -1.3244 + 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141 + 1.1 1 c c c n= 0.0000 0.0000 0.0000 + 1.1 1 c c c n=1 0.0000 0.0000 0.0000 + 1.1 1 c c c n=2 0.0000 0.0000 0.0000 + 1.0 1 c c c na -15.4174 -7.3055 -1.0749 + 1.0 1 c c c o -21.8842 -7.6764 -0.6868 + 1.0 1 c c c s -4.2593 -5.6468 -3.3835 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 + 1.0 1 c- c c h -13.6420 -0.8843 0.2118 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= -0.3546 0.0000 0.0483 + 1.0 1 c= c c c=1 -0.3546 0.0000 0.0483 + 1.0 1 c= c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c= c c h -5.0113 0.0000 0.5895 + 1.0 1 c=1 c c c=1 -0.3546 0.0000 0.0483 + 1.0 1 c=1 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c=1 c c h -5.0113 0.0000 0.5895 + 1.0 1 c=2 c c c=2 -0.3546 0.0000 0.0483 + 1.0 1 c=2 c c h -5.0113 0.0000 0.5895 + 1.0 1 c_0 c c c_0 -1.9504 -1.9061 1.9001 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h -10.0179 -2.8145 0.1665 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -13.0271 -8.7622 -5.6084 + 1.0 1 c_1 c c c_1 1.4759 0.5852 -0.1863 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 + 2.1 8 c_1 c c h -3.5039 1.2458 -0.7610 + 1.0 1 c_1 c c n -1.2216 -4.0706 -3.3973 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 + 1.0 1 h c c h -14.2610 -0.5322 -0.4864 + 1.0 1 h c c n -4.1028 -0.5941 -0.0470 + 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022 + 1.1 1 h c c n= -3.5152 -2.2975 -1.2765 + 1.1 1 h c c n=1 -3.5152 -2.2975 -1.2765 + 1.1 1 h c c n=2 -3.5152 -2.2975 -1.2765 + 1.0 1 h c c na -10.4959 -0.7647 -0.0545 + 1.0 1 h c c nr -3.5152 -2.2975 -1.2765 + 1.0 1 h c c o -16.7975 -1.2296 -0.2750 + 1.0 1 h c c s -5.7537 -2.0104 0.2813 + 1.3 1 n c c o 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 + 1.0 1 na c c na -3.3497 1.0143 -3.0062 + 1.0 1 o c c o -17.2585 -3.6157 -0.8364 + 1.0 1 s c c s 1.7001 -3.3479 -0.8067 + 1.0 1 c c c- o- 0.6798 0.9388 -1.8478 + 1.0 1 h c c- o- -5.7009 0.7758 -0.4090 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 0.5332 0.0000 -3.2287 + 1.0 1 c c c= c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c= c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c= c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c= h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c= h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c= h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c= c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c= h 2.9454 0.0000 -0.2084 + 1.0 1 h c c= c 1.8427 0.0000 -0.2743 + 1.0 1 h c c= c= -1.5727 0.0000 0.6565 + 1.0 1 h c c= c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c= c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c= h 1.8730 0.0000 -0.3702 + 1.0 1 c c c=1 c 0.5332 0.0000 -3.2287 + 1.0 1 c c c=1 c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=1 h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c=1 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=1 h 2.9454 0.0000 -0.2084 + 1.0 1 h c c=1 c 1.8427 0.0000 -0.2743 + 1.0 1 h c c=1 c= -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c=1 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c=2 c 0.5332 0.0000 -3.2287 + 1.0 1 c c c=2 c= -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 c=1 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 c=2 -2.1444 0.0000 -0.1038 + 1.0 1 c c c=2 h 1.2814 0.0000 -1.1022 + 1.0 1 c= c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c= c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c=1 c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=1 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 c=2 c c=2 c= -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939 + 1.0 1 c=2 c c=2 h 2.9454 0.0000 -0.2084 + 1.0 1 h c c=2 c 1.8427 0.0000 -0.2743 + 1.0 1 h c c=2 c= -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 c=1 -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 c=2 -1.5727 0.0000 0.6565 + 1.0 1 h c c=2 h 1.8730 0.0000 -0.3702 + 1.0 1 c c c_0 c -23.1690 -7.7081 -2.7448 + 1.0 1 c c c_0 h -21.9419 -7.2083 -2.8155 + 1.0 1 c c c_0 o_1 -24.0688 11.6419 -2.4192 + 1.0 1 h c c_0 c -16.9266 -6.1382 0.9282 + 1.0 1 h c c_0 h -15.5201 -4.9674 0.8183 + 1.0 1 h c c_0 o_1 -17.9965 9.9861 1.0989 + 1.0 1 o c c_0 h -0.5846 2.8755 3.8323 + 1.0 1 o c c_0 o_1 -5.3484 7.4360 -6.7454 + 2.1 8 c c c_1 n_2 -2.0061 -1.5432 1.9095 + 2.1 8 c c c_1 o_1 0.3388 -0.1096 0.1219 + 2.1 8 c c c_1 o_2 -17.3280 -5.7900 -3.2114 + 2.1 8 h c c_1 n_2 0.2296 -0.4149 0.8003 + 2.1 8 h c c_1 o_1 0.2359 0.9139 0.9594 + 2.1 8 h c c_1 o_2 -13.7686 -2.5959 1.1934 + 1.0 1 n c c_1 n -4.3657 -2.2332 -5.4979 + 1.0 1 n c c_1 o_1 -4.5035 4.8982 0.4274 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp -5.5679 1.4083 0.3010 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 + 1.0 1 c c n c -4.7070 -1.0555 -2.9844 + 1.0 1 c c n c_1 -3.9501 -0.4002 -0.6798 + 1.0 1 c c n h* -3.5406 -3.3866 0.0352 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 1.2610 -3.5631 -3.0902 + 1.0 1 c_1 c n c_1 -4.7439 -5.1049 -5.4294 + 1.0 1 c_1 c n h* -1.4517 4.0426 -0.5276 + 1.0 1 h c n c -2.2930 0.3254 0.9658 + 1.0 1 h c n c_1 -0.6899 -2.2646 1.1579 + 1.0 1 h c n h* -1.1752 2.8058 0.8083 + 1.0 1 c c n+ c 6.2579 -5.0818 6.0511 + 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c 0.7630 2.6303 -2.5974 + 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895 + 1.1 1 c c n= cr -1.4041 0.0273 3.4079 + 1.1 1 h c n= c= 5.1711 0.3481 -1.7808 + 1.1 1 c c n=1 cr -1.4041 0.0273 3.4079 + 1.1 1 h c n=1 c= 5.1711 0.3481 -1.7808 + 1.1 1 c c n=2 cr -1.4041 0.0273 3.4079 + 1.1 1 h c n=2 c= 5.1711 0.3481 -1.7808 + 1.0 1 c c na c -8.0036 -7.7321 -3.0640 + 1.0 1 c c na h* -2.2208 0.5479 -0.3527 + 1.0 1 h c na c -6.4529 -6.8122 -1.1632 + 1.0 1 h c na h* -3.4611 1.6996 -0.6007 + 1.0 1 c c nr c+ -1.4041 0.0273 3.4079 + 1.0 1 c c nr h* -2.3795 2.5294 -0.7295 + 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808 + 1.0 1 h c nr h* -0.4138 -2.8616 0.0071 + 1.0 1 c c o c -5.9288 -2.7007 -0.3175 + 1.0 1 c c o c_0 9.9416 2.6421 2.2333 + 1.0 1 c c o h* 1.2472 0.0000 0.7485 + 1.0 1 c_0 c o c_0 0.2579 3.9647 2.0421 + 1.0 1 h c o c -6.8007 -4.6546 -1.4101 + 1.0 1 h c o c_0 7.7147 4.2557 -1.0118 + 1.0 1 h c o h* 0.0000 0.9241 -0.5889 + 2.1 6 c c o_2 c_1 -5.4350 0.0000 0.0000 + 1.0 1 c c s c -2.5172 -2.0107 -2.8547 + 1.0 1 c c s h 0.5020 -1.0204 -0.9177 + 1.0 1 c c s s -0.3126 -0.7601 -0.9170 + 1.0 1 h c s c -0.6955 -2.9427 -1.2372 + 1.0 1 h c s h -0.3729 0.5373 -0.7035 + 1.0 1 h c s s -0.2656 -2.0225 -0.6959 + 1.0 1 s c s c 1.0855 -2.3500 0.7030 + 1.0 1 s c s h 0.4519 -0.5196 0.2959 + 2.2 9 h c si c 0.0000 0.0000 0.0000 + 2.2 9 h c si h 0.0000 0.0000 -0.5906 + 2.2 9 h c si si 0.0000 0.0000 -0.1909 + 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926 + 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466 + 1.0 1 c c= c= c -0.1899 5.5768 0.0000 + 1.0 1 c c= c= h 1.1220 6.0669 0.0000 + 1.0 1 h c= c= h 0.8558 6.3911 0.0000 + 1.0 1 c c= c=1 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c=1 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c=1 c 1.1220 6.0669 0.0000 + 1.0 1 h c= c=1 h 0.8558 6.3911 0.0000 + 1.0 1 c c= c=2 c -0.1899 5.5768 0.0000 + 1.0 1 c c= c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c= c=2 c 1.1220 6.0669 0.0000 + 1.0 1 h c= c=2 h 0.8558 6.3911 0.0000 + 1.0 1 c c=1 c=1 h 1.1220 6.0669 0.0000 + 1.0 1 c c=1 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 h c=1 c=2 c 1.1220 6.0669 0.0000 + 1.0 1 c c=2 c=2 h 1.1220 6.0669 0.0000 + 1.0 1 o_1 c_0 o c 0.4552 7.3091 0.2842 + 1.0 1 o_1 c_0 o h* 5.2742 3.3850 -7.9263 + 2.1 8 n_2 c_1 cp cp 0.0000 2.4002 0.0000 + 2.1 6 o_1 c_1 cp cp 0.0000 2.4002 0.0000 + 2.1 6 o_2 c_1 cp cp 0.0000 2.4002 0.0000 + 1.0 1 h c_1 n c_1 -0.4825 -0.0591 -0.8262 + 1.0 1 n c_1 n h* -1.2443 -4.4363 2.2089 + 1.0 1 o_1 c_1 n c -8.8301 14.3079 -1.7716 + 1.0 1 o_1 c_1 n c_1 -0.1118 -1.1990 0.6784 + 1.0 1 o_1 c_1 n h* -0.9084 6.1447 -0.4852 + 2.1 8 c c_1 n_2 c -9.2512 3.4093 -2.8365 + 2.1 8 c c_1 n_2 hn2 -0.5298 4.7356 -1.0637 + 2.1 8 h c_1 n_2 c -11.7253 3.2050 -3.0119 + 2.1 8 h c_1 n_2 hn2 -0.9656 5.2038 -2.3087 + 2.1 8 c c_1 o_2 c 1.3445 3.5515 -4.9202 + 2.1 8 c c_1 o_2 ho2 2.1452 0.5482 -2.3693 + 2.1 8 h c_1 o_2 c 0.1687 3.5065 -2.0722 + 2.1 8 h c_1 o_2 ho2 -1.8538 2.5766 -0.6194 + 2.1 6 o_1 c_1 o_2 c 4.2600 0.0000 0.0000 + 1.0 6 o_1 c_1 o_2 c 0.0000 4.9491 0.0000 + 2.1 6 o_1 c_1 o_2 cp 4.2600 0.0000 0.0000 + 2.1 6 o_1 c_1 o_2 ho2 4.2600 0.0000 0.0000 + 2.1 7 n_2 c_2 n_2 c 0.0000 6.3286 0.0000 + 2.1 7 n_2 c_2 n_2 cp 0.0000 6.3286 0.0000 + 2.1 7 n_2 c_2 n_2 ho2 0.0000 6.3286 0.0000 + 2.1 7 o_1 c_2 n_2 c 0.0000 4.4700 0.0000 + 2.1 7 o_1 c_2 n_2 cp 0.0000 4.4700 0.0000 + 2.1 7 o_1 c_2 n_2 hn2 0.0000 4.4700 0.0000 + 2.1 7 o_2 c_2 n_2 c 0.0000 6.3163 0.0000 + 2.1 7 o_2 c_2 n_2 cp 0.0000 6.3163 0.0000 + 2.1 7 o_2 c_2 n_2 hn2 0.0000 6.3163 0.0000 + 2.1 7 n_2 c_2 o_2 c 0.0000 6.3562 0.0000 + 2.1 7 n_2 c_2 o_2 cp 0.0000 6.3562 0.0000 + 2.1 7 n_2 c_2 o_2 ho2 0.0000 6.3562 0.0000 + 2.1 7 o_1 c_2 o_2 c 0.0000 4.7148 0.0000 + 2.1 7 o_1 c_2 o_2 cp 0.0000 4.7148 0.0000 + 2.1 7 o_1 c_2 o_2 ho2 0.0000 4.7148 0.0000 + 2.1 7 o_2 c_2 o_2 c 0.0000 6.4376 0.0000 + 2.1 7 o_2 c_2 o_2 cp 0.0000 6.4376 0.0000 + 2.1 7 o_2 c_2 o_2 ho2 0.0000 6.4376 0.0000 + 1.0 1 c cp cp cp 0.0000 9.1792 0.0000 + 1.0 1 c cp cp h 0.0000 3.9421 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 + 2.1 6 c_1 cp cp cp 0.0000 3.8762 0.0000 + 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000 + 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000 + 2.1 7 cp cp cp n_2 0.0000 5.2012 0.0000 + 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000 + 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000 + 1.0 1 cp cp cp np 0.0000 11.1878 0.0000 + 1.0 1 cp cp cp o 0.0000 4.8255 0.0000 + 1.0 6 cp cp cp o_2 0.0000 3.8762 0.0000 + 1.0 1 cp cp cp op 0.0000 26.4272 0.0000 + 2.2 9 cp cp cp si 0.0000 11.1576 0.0000 + 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000 + 1.0 1 h cp cp h 0.0000 4.8228 0.0000 + 2.1 7 h cp cp n_2 0.0000 5.2012 0.0000 + 1.0 1 h cp cp nh 0.0000 6.3385 0.0000 + 1.0 1 h cp cp nn 0.0000 2.2883 0.0000 + 1.0 1 h cp cp np 0.0000 8.6527 0.0000 + 1.0 1 h cp cp o 0.0000 5.5432 0.0000 + 1.0 6 h cp cp o_2 0.0000 3.8762 0.0000 + 1.0 1 h cp cp op 0.0000 5.2006 0.0000 + 2.0 5 h cp cp oz 0.0000 3.8762 0.0000 + 2.2 9 h cp cp si 0.0000 6.2168 0.0000 + 1.0 1 h cp cp sp 0.0000 8.4859 0.0000 + 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000 + 1.0 1 nh cp cp np 0.0000 12.7701 0.0000 + 1.0 1 np cp cp np 0.0000 1.2134 0.0000 + 1.0 1 np cp cp op 0.0000 -0.4207 0.0000 + 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000 + 2.1 7 cp cp n_2 c_2 0.0000 4.9027 0.0000 + 2.1 7 cp cp n_2 hn2 0.0000 2.4730 0.0000 + 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000 + 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000 + 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000 + 1.0 1 cp cp nh np 0.0000 4.1700 0.0000 + 1.0 1 h cp nh cp 0.0000 1.1896 0.0000 + 1.0 1 h cp nh h* 0.0000 4.1961 0.0000 + 1.1 1 h cp nh hi 0.0000 4.1961 0.0000 + 1.0 1 h cp nh np 0.0000 -1.5328 0.0000 + 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000 + 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000 + 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000 + 1.0 1 np cp nh cp 0.0000 21.5895 0.0000 + 1.0 1 np cp nh h* 0.0000 0.1319 0.0000 + 1.1 1 np cp nh hi 0.0000 0.1319 0.0000 + 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000 + 1.0 1 np cp nn h* 0.0000 3.3310 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 6.8193 0.0000 + 1.0 1 cp cp np nh 0.0000 40.5311 0.0000 + 1.0 1 cp cp np np 0.0000 6.2778 0.0000 + 1.0 1 h cp np cp 0.0000 5.5902 0.0000 + 1.0 1 h cp np nh 0.0000 16.9791 0.0000 + 1.0 1 h cp np np 0.0000 6.1422 0.0000 + 1.0 1 nh cp np cp 0.0000 27.4546 0.0000 + 1.0 1 nn cp np cp 0.0000 1.2696 0.0000 + 1.0 1 np cp np cp 0.0000 3.5336 0.0000 + 1.0 1 op cp np cp 0.0000 32.9586 0.0000 + 1.0 1 op cp np np 0.0000 16.6039 0.0000 + 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000 + 1.0 1 sp cp np np 0.0000 -13.8045 0.0000 + 1.0 1 cp cp o h* 1.1580 3.2697 3.5132 + 2.1 6 cp cp o_2 c_1 0.0000 2.2650 0.0000 + 2.1 7 cp cp o_2 c_2 0.0000 2.2650 0.0000 + 1.0 1 cp cp op cp 0.0000 42.2966 0.0000 + 1.0 1 h cp op cp 0.0000 3.1100 0.0000 + 1.0 1 np cp op cp 0.0000 32.4564 0.0000 + 2.0 5 cp cp oz cz 0.0000 2.2650 0.0000 + 2.2 9 cp cp si h 0.0000 0.0000 -0.3146 + 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000 + 1.0 1 h cp sp cp 0.0000 1.5349 0.0000 + 1.0 1 np cp sp cp 0.0000 54.8848 0.0000 + 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926 + 1.1 1 nr cr n=1 c -0.1366 8.6368 -3.9926 + 1.1 1 nr cr n=2 c -0.1366 8.6368 -3.9926 + 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 n=1 cr nr h* 1.5296 4.9027 1.1466 + 1.1 1 n=2 cr nr h* 1.5296 4.9027 1.1466 + 2.0 5 oo cz oz c 0.0000 4.6748 0.0000 + 2.0 5 oo cz oz cp 0.0000 4.9491 0.0000 + 2.0 5 oo cz oz ho2 0.0000 4.6500 0.0000 + 2.0 5 oz cz oz c 0.0000 6.4736 0.0000 + 2.0 5 oz cz oz cp 0.0000 6.3562 0.0000 + 2.0 5 oz cz oz ho2 0.0000 6.4376 0.0000 + 1.0 1 cp nh np cp 0.0000 3.9201 0.0000 + 1.0 1 h* nh np cp 0.0000 10.0181 0.0000 + 1.1 1 hi nh np cp 0.0000 10.0181 0.0000 + 1.0 1 cp np np cp 0.0000 13.3902 0.0000 + 1.0 1 c s s c -0.2540 -4.3405 -0.5273 + 1.0 1 c s s h -0.3517 -5.2531 -0.0775 + 1.0 1 h s s h -0.7575 -5.2517 -0.6380 + 2.2 9 c si si h 0.0000 0.0000 -0.6941 + 2.2 9 h si si h 0.0000 0.0000 -0.6302 + 2.2 9 h si si si 0.0000 0.0000 0.0000 + + +#angle-torsion_3 cff91 + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ----------------------------- ----------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- ------- + 1.0 1 c c c c 0.3886 -0.3139 0.1389 + 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184 + 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 + 1.0 1 c c c c_0 -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141 + 1.0 1 c c c c_1 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 + 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946 + 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934 + 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612 + 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423 + 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670 + 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c= c c c= -0.4053 0.0000 0.4300 + 1.0 1 c= c c c=1 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c= c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c=1 c c c=1 -0.4053 0.0000 0.4300 + 1.0 1 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300 + 1.0 1 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c=2 c c c=2 -0.4053 0.0000 0.4300 + 1.0 1 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 + 1.0 1 c_0 c c c_0 -1.2721 1.3999 2.1186 + 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277 + 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_0 c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 + 1.0 1 c_1 c c c_1 3.4514 1.2507 -0.0448 + 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 + 1.0 1 c_1 c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 + 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c c h -0.8085 0.5569 -0.2466 + 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928 + 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627 + 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.1 1 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 + 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 + 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553 + 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 na c c na 1.3673 0.4528 -2.7700 + 1.0 1 o c c o 0.5511 0.9737 -0.6673 + 1.0 1 s c c s -5.0565 -0.6355 0.6015 + 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 + 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 + 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 + 1.0 1 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 + 1.0 1 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 + 1.0 1 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 + 1.0 1 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 + 1.0 1 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 + 1.0 1 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 + 1.0 1 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 + 1.0 1 c c c_0 c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 + 1.0 1 c c c_0 h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 + 1.0 1 c c c_0 o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 + 1.0 1 c c c_0 o_1 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388 + 1.0 1 h c c_0 c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 + 1.0 1 h c c_0 h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 + 1.0 1 h c c_0 o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 + 1.0 1 h c c_0 o_1 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932 + 1.0 1 o c c_0 h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 + 1.0 1 o c c_0 o_1 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 + 1.0 1 c c c_1 n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 + 1.0 1 c c c_1 o_1 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 + 1.0 1 h c c_1 n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 + 1.0 1 h c c_1 o_1 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 + 1.0 1 n c c_1 n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 + 1.0 1 n c c_1 o_1 -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 + 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 + 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540 + 1.0 1 c c n c_1 -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 + 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384 + 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c_1 c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 + 1.0 1 c_1 c n c_1 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 + 1.0 1 c_1 c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 + 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951 + 1.0 1 h c n c_1 -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 + 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445 + 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272 + 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381 + 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293 + 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881 + 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.1 1 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.1 1 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 + 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 + 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 + 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 + 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 + 1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440 + 1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 + 1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086 + 1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 1 c c o c_0 -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 1 c_0 c o c_0 -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 + 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 1 h c o c_0 -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237 + 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097 + 1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261 + 1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909 + 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611 + 1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014 + 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372 + 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262 + 2.2 9 h c si c 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 + 2.2 9 h c si h 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423 + 2.2 9 h c si si 0.0000 0.0000 0.1637 0.0000 0.0000 0.0462 + 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 c c= c= c -4.3970 2.5810 0.0000 + 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c= h -1.8911 3.2540 0.0000 + 1.0 1 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c=1 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000 + 1.0 1 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c= c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000 + 1.0 1 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 h c=1 c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000 + 1.0 1 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 + 1.0 1 c c_0 o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 1 c c_0 o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 + 1.0 1 h c_0 o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 + 1.0 1 h c_0 o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 + 1.0 1 o_1 c_0 o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 1 o_1 c_0 o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 + 1.0 1 c c_1 n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 + 1.0 1 c c_1 n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 + 1.0 1 h c_1 n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 + 1.0 1 h c_1 n c_1 -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 + 1.0 1 h c_1 n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 + 1.0 1 n c_1 n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 + 1.0 1 o_1 c_1 n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 + 1.0 1 o_1 c_1 n c_1 -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 1 o_1 c_1 n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 + 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 + 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000 + 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000 + 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000 + 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000 + 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000 + 2.2 9 cp cp cp si 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 + 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000 + 1.0 1 h cp cp h 0.0000 2.4501 0.0000 + 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000 + 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000 + 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000 + 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000 + 2.2 9 h cp cp si 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 + 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000 + 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000 + 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000 + 1.0 1 np cp cp np 0.0000 16.0967 0.0000 + 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000 + 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000 + 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000 + 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000 + 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000 + 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000 + 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000 + 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000 + 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000 + 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000 + 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000 + 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000 + 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000 + 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000 + 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000 + 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000 + 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000 + 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000 + 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000 + 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000 + 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000 + 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000 + 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000 + 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000 + 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000 + 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000 + 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000 + 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000 + 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000 + 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000 + 2.2 9 cp cp si h 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 + 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000 + 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000 + 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000 + 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 + 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.1 1 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 + 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000 + 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000 + 1.0 1 cp np np cp 0.0000 8.9855 0.0000 + 1.0 1 c s s c -5.9573 3.1622 -1.3506 + 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227 + 1.0 1 h s s h -2.7059 3.6628 -0.2319 + 2.2 9 c si si h 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090 + 2.2 9 h si si h 0.0000 0.0000 -0.2288 + 2.2 9 h si si si 0.0000 0.0000 0.6171 0.0000 0.0000 0.9809 + + +#angle-angle-torsion_1 cff91 + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0)) + +!Ver Ref I J K L K(Ang,Ang,Tor) +!--- --- ----- ----- ----- ----- -------------- + 3.0 10 oah az oah hoa 5.5622 + 3.0 10 oas az oah hoa 1.2333 + 3.0 10 ob az oah hoa 4.4779 + 3.0 10 oah az oas sz 26.9482 + 3.0 10 oas az oas sz 47.7261 + 3.0 10 ob az oas sz 5.7883 + 3.0 10 oah az ob hb 1.8526 + 3.0 10 oah az ob sz -43.6531 + 3.0 10 oas az ob hb -5.6200 + 3.0 10 oas az ob sz -14.4662 + 1.0 1 c c c c -22.0450 + 1.0 1 c c c c- -34.6290 + 1.0 1 c c c c= -27.9127 + 1.0 1 c c c c=1 -27.9127 + 1.0 1 c c c c=2 -27.9127 + 1.0 1 c c c c_0 -20.3304 + 1.0 1 c c c c_1 -0.3801 + 1.0 1 c c c h -16.1640 + 1.0 1 c c c n -1.0631 + 1.0 1 c c c n+ -41.0718 + 1.1 1 c c c n= 0.0000 + 1.1 1 c c c n=1 0.0000 + 1.1 1 c c c n=2 0.0000 + 1.0 1 c c c na -27.3953 + 1.0 1 c c c o -29.0420 + 1.0 1 c c c s -26.7100 + 1.3 1 c- c c c_1 0.0000 + 1.3 1 c- c c cp 0.0000 + 1.0 1 c- c c h -15.6070 + 1.3 1 c- c c n 0.0000 + 1.0 1 c= c c c= -9.6558 + 1.0 1 c= c c c=1 -9.6558 + 1.0 1 c= c c c=2 -9.6558 + 1.0 1 c= c c h -18.3717 + 1.0 1 c=1 c c c=1 -9.6558 + 1.0 1 c=1 c c c=2 -9.6558 + 1.0 1 c=1 c c h -18.3717 + 1.0 1 c=2 c c c=2 -9.6558 + 1.0 1 c=2 c c h -18.3717 + 1.0 1 c_0 c c c_0 -4.2783 + 1.3 1 c_0 c c c_1 0.0000 + 1.0 1 c_0 c c h -14.3155 + 1.3 1 c_0 c c n 0.0000 + 1.0 1 c_0 c c o -32.4436 + 1.0 1 c_1 c c c_1 0.1398 + 1.3 1 c_1 c c cp 0.0000 + 1.0 1 c_1 c c h -5.3624 + 1.0 1 c_1 c c n 0.3510 + 1.3 1 c_1 c c o 0.0000 + 1.3 1 c_1 c c s 0.0000 + 1.3 1 cp c c h 0.0000 + 1.3 1 cp c c n 0.0000 + 1.0 1 h c c h -12.5640 + 1.0 1 h c c n -12.7974 + 1.0 1 h c c n+ -18.9263 + 1.1 1 h c c n= -27.5064 + 1.1 1 h c c n=1 -27.5064 + 1.1 1 h c c n=2 -27.5064 + 1.0 1 h c c na -15.7572 + 1.0 1 h c c nr -27.5064 + 1.0 1 h c c o -20.2006 + 1.0 1 h c c s -13.1026 + 1.3 1 n c c o 0.0000 + 1.3 1 n c c s 0.0000 + 1.0 1 na c c na -11.2307 + 1.0 1 o c c o -14.0484 + 1.0 1 s c c s -13.9674 + 1.0 1 c c c- o- -28.7420 + 1.0 1 h c c- o- -19.4570 + 1.3 1 n c c- o- 0.0000 + 1.0 1 c c c= c -2.1072 + 1.0 1 c c c= c= -20.3707 + 1.0 1 c c c= c=1 -20.3707 + 1.0 1 c c c= c=2 -20.3707 + 1.0 1 c c c= h -16.8993 + 1.0 1 c= c c= c= -20.1370 + 1.0 1 c= c c= c=1 -20.1370 + 1.0 1 c= c c= c=2 -20.1370 + 1.0 1 c= c c= h -8.3551 + 1.0 1 c=1 c c= c= -20.1370 + 1.0 1 c=1 c c= c=1 -20.1370 + 1.0 1 c=1 c c= c=2 -20.1370 + 1.0 1 c=1 c c= h -8.3551 + 1.0 1 c=2 c c= c= -20.1370 + 1.0 1 c=2 c c= c=1 -20.1370 + 1.0 1 c=2 c c= c=2 -20.1370 + 1.0 1 c=2 c c= h -8.3551 + 1.0 1 h c c= c -12.8653 + 1.0 1 h c c= c= -13.6826 + 1.0 1 h c c= c=1 -13.6826 + 1.0 1 h c c= c=2 -13.6826 + 1.0 1 h c c= h -10.9512 + 1.0 1 c c c=1 c -2.1072 + 1.0 1 c c c=1 c= -20.3707 + 1.0 1 c c c=1 c=1 -20.3707 + 1.0 1 c c c=1 c=2 -20.3707 + 1.0 1 c c c=1 h -16.8993 + 1.0 1 c= c c=1 c= -20.1370 + 1.0 1 c= c c=1 c=1 -20.1370 + 1.0 1 c= c c=1 c=2 -20.1370 + 1.0 1 c= c c=1 h -8.3551 + 1.0 1 c=1 c c=1 c= -20.1370 + 1.0 1 c=1 c c=1 c=1 -20.1370 + 1.0 1 c=1 c c=1 c=2 -20.1370 + 1.0 1 c=1 c c=1 h -8.3551 + 1.0 1 c=2 c c=1 c= -20.1370 + 1.0 1 c=2 c c=1 c=1 -20.1370 + 1.0 1 c=2 c c=1 c=2 -20.1370 + 1.0 1 c=2 c c=1 h -8.3551 + 1.0 1 h c c=1 c -12.8653 + 1.0 1 h c c=1 c= -13.6826 + 1.0 1 h c c=1 c=1 -13.6826 + 1.0 1 h c c=1 c=2 -13.6826 + 1.0 1 h c c=1 h -10.9512 + 1.0 1 c c c=2 c -2.1072 + 1.0 1 c c c=2 c= -20.3707 + 1.0 1 c c c=2 c=1 -20.3707 + 1.0 1 c c c=2 c=2 -20.3707 + 1.0 1 c c c=2 h -16.8993 + 1.0 1 c= c c=2 c= -20.1370 + 1.0 1 c= c c=2 c=1 -20.1370 + 1.0 1 c= c c=2 c=2 -20.1370 + 1.0 1 c= c c=2 h -8.3551 + 1.0 1 c=1 c c=2 c= -20.1370 + 1.0 1 c=1 c c=2 c=1 -20.1370 + 1.0 1 c=1 c c=2 c=2 -20.1370 + 1.0 1 c=1 c c=2 h -8.3551 + 1.0 1 c=2 c c=2 c= -20.1370 + 1.0 1 c=2 c c=2 c=1 -20.1370 + 1.0 1 c=2 c c=2 c=2 -20.1370 + 1.0 1 c=2 c c=2 h -8.3551 + 1.0 1 h c c=2 c -12.8653 + 1.0 1 h c c=2 c= -13.6826 + 1.0 1 h c c=2 c=1 -13.6826 + 1.0 1 h c c=2 c=2 -13.6826 + 1.0 1 h c c=2 h -10.9512 + 1.0 1 c c c_0 c -10.3309 + 1.0 1 c c c_0 h -9.8926 + 1.0 1 c c c_0 o -0.8819 + 1.0 1 c c c_0 o_1 -24.7000 + 1.0 1 h c c_0 c -12.8684 + 1.0 1 h c c_0 h -9.3256 + 1.0 1 h c c_0 o -13.9734 + 1.0 1 h c c_0 o_1 -23.1923 + 1.0 1 o c c_0 h -2.0131 + 1.0 1 o c c_0 o_1 -23.6140 + 1.0 1 c c c_1 n -5.4514 + 1.0 1 c c c_1 o_1 -8.0190 + 1.0 1 h c c_1 n -12.2417 + 1.0 1 h c c_1 o_1 -15.3496 + 1.0 1 n c c_1 n -1.7888 + 1.0 1 n c c_1 o_1 -6.5339 + 1.3 1 n+ c c_1 n 0.0000 + 1.3 1 n+ c c_1 o_1 0.0000 + 1.3 1 c c cp cp 0.0000 + 1.3 1 c c cp np 0.0000 + 1.0 1 h c cp cp -5.8888 + 1.3 1 h c cp np 0.0000 + 1.0 1 c c n c -1.7549 + 1.0 1 c c n c_1 -7.4314 + 1.0 1 c c n h* -4.6337 + 1.3 1 c- c n c_1 0.0000 + 1.3 1 c- c n h* 0.0000 + 1.0 1 c_1 c n c 0.1586 + 1.0 1 c_1 c n c_1 -9.2222 + 1.0 1 c_1 c n h* -0.9915 + 1.0 1 h c n c -12.2367 + 1.0 1 h c n c_1 -8.1335 + 1.0 1 h c n h* -6.6590 + 1.0 1 c c n+ c -18.1594 + 1.0 1 c c n+ h+ -15.9511 + 1.3 1 c_0 c n+ h+ 0.0000 + 1.3 1 c_1 c n+ h+ 0.0000 + 1.0 1 h c n+ c -14.0443 + 1.0 1 h c n+ h+ -9.0674 + 1.1 1 c c n= cr -28.6245 + 1.1 1 h c n= cr -8.0135 + 1.1 1 c c n=1 cr -28.6245 + 1.1 1 h c n=1 cr -8.0135 + 1.1 1 c c n=2 cr -28.6245 + 1.1 1 h c n=2 cr -8.0135 + 1.0 1 c c na c -24.3818 + 1.0 1 c c na h* -7.5499 + 1.0 1 h c na c -12.5567 + 1.0 1 h c na h* -10.4258 + 1.0 1 c c nr c+ -28.6245 + 1.0 1 c c nr h* -8.8981 + 1.0 1 h c nr c+ -8.0135 + 1.0 1 h c nr h* -9.6278 + 1.0 1 c c o c -19.0059 + 1.0 1 c c o c_0 -15.7082 + 1.0 1 c c o h* -12.1038 + 1.0 1 c_0 c o c_0 -4.2319 + 1.0 1 h c o c -16.4438 + 1.0 1 h c o c_0 -13.1500 + 1.0 1 h c o h* -10.5093 + 1.0 1 c c s c -32.8949 + 1.0 1 c c s h -28.1728 + 1.0 1 c c s s -24.3566 + 1.0 1 h c s c -26.4900 + 1.0 1 h c s h -18.6334 + 1.0 1 h c s s -19.9315 + 1.0 1 s c s c -16.2487 + 1.0 1 s c s h -7.5707 + 2.2 9 h c si c -17.5802 + 2.2 9 h c si h -12.9341 + 2.2 9 h c si si -13.3679 + 1.0 1 nr c+ nr c -14.5350 + 1.0 1 nr c+ nr h* -4.4896 + 1.0 1 c c= c= c -5.5205 + 1.0 1 c c= c= h -7.6912 + 1.0 1 h c= c= h -7.0058 + 1.0 1 c c= c=1 c -5.5205 + 1.0 1 c c= c=1 h -7.6912 + 1.0 1 h c= c=1 c -7.6912 + 1.0 1 h c= c=1 h -7.0058 + 1.0 1 c c= c=2 c -5.5205 + 1.0 1 c c= c=2 h -7.6912 + 1.0 1 h c= c=2 c -7.6912 + 1.0 1 h c= c=2 h -7.0058 + 1.0 1 c c=1 c=1 h -7.6912 + 1.0 1 c c=1 c=2 h -7.6912 + 1.0 1 h c=1 c=2 c -7.6912 + 1.0 1 c c=2 c=2 h -7.6912 + 1.0 1 c c_0 o c -12.2070 + 1.0 1 c c_0 o h* -10.5663 + 1.0 1 h c_0 o c -9.5860 + 1.0 1 h c_0 o h* -6.2388 + 1.0 1 o_1 c_0 o c -32.9368 + 1.0 1 o_1 c_0 o h* -16.1882 + 1.0 1 c c_1 n c -6.5335 + 1.0 1 c c_1 n h* -1.3234 + 1.0 1 h c_1 n c -5.5930 + 1.0 1 h c_1 n c_1 -0.7515 + 1.0 1 h c_1 n h* -5.3514 + 1.0 1 n c_1 n h* -1.5159 + 1.0 1 o_1 c_1 n c -15.5547 + 1.0 1 o_1 c_1 n c_1 -3.3556 + 1.0 1 o_1 c_1 n h* -7.3186 + 1.0 1 c cp cp cp -14.4097 + 1.0 1 c cp cp h 4.4444 + 1.3 1 c cp cp nh 0.0000 + 1.0 1 cp cp cp cp 0.0000 + 1.0 1 cp cp cp h -4.8141 + 1.0 1 cp cp cp nh 0.0000 + 1.0 1 cp cp cp nn 0.0000 + 1.0 1 cp cp cp np 0.0000 + 1.0 1 cp cp cp o -21.0247 + 1.0 1 cp cp cp op 0.0000 + 2.2 9 cp cp cp si 0.0000 + 1.0 1 cp cp cp sp 0.0000 + 1.0 1 h cp cp h 0.3598 + 1.0 1 h cp cp nh -1.3637 + 1.0 1 h cp cp nn 0.0000 + 1.0 1 h cp cp np -7.3709 + 1.0 1 h cp cp o 4.2296 + 1.0 1 h cp cp op -6.0317 + 2.2 9 h cp cp si 0.0000 + 1.0 1 h cp cp sp -8.2210 + 1.0 1 nh cp cp nh 0.0000 + 1.0 1 nh cp cp np 0.0000 + 1.0 1 np cp cp np 0.0000 + 1.0 1 np cp cp op 0.0000 + 1.0 1 np cp cp sp 0.0000 + 1.0 1 cp cp nh cp 0.0000 + 1.0 1 cp cp nh h* 0.1778 + 1.0 1 cp cp nh np 0.0000 + 1.0 1 h cp nh cp -2.3617 + 1.0 1 h cp nh h* -1.9416 + 1.0 1 h cp nh np 9.7176 + 1.0 1 nh cp nh cp 0.0000 + 1.0 1 nh cp nh h* -0.3671 + 1.0 1 np cp nh cp 0.0000 + 1.0 1 np cp nh h* -5.3541 + 1.0 1 cp cp nn h* -7.1755 + 1.0 1 np cp nn h* -8.0600 + 1.3 1 c cp np cp 0.0000 + 1.0 1 cp cp np cp 0.0000 + 1.0 1 cp cp np nh 0.0000 + 1.0 1 cp cp np np 0.0000 + 1.0 1 h cp np cp -8.7021 + 1.0 1 h cp np nh -8.1940 + 1.0 1 h cp np np -8.7693 + 1.0 1 nh cp np cp 0.0000 + 1.0 1 nn cp np cp 0.0000 + 1.0 1 np cp np cp 0.0000 + 1.0 1 op cp np cp 0.0000 + 1.0 1 op cp np np 0.0000 + 1.0 1 sp cp np cp 0.0000 + 1.0 1 sp cp np np 0.0000 + 1.0 1 cp cp o h* -4.6072 + 1.0 1 cp cp op cp 0.0000 + 1.0 1 h cp op cp -13.3085 + 1.0 1 np cp op cp 0.0000 + 2.2 9 cp cp si h 0.0000 + 1.0 1 cp cp sp cp 0.0000 + 1.0 1 h cp sp cp -12.4136 + 1.0 1 np cp sp cp 0.0000 + 1.1 1 nr cr n= c -14.5350 + 1.1 1 nr cr n=1 c -14.5350 + 1.1 1 nr cr n=2 c -14.5350 + 1.1 1 n= cr nr h* -4.4896 + 1.1 1 n=1 cr nr h* -4.4896 + 1.1 1 n=2 cr nr h* -4.4896 + 1.0 1 cp nh np cp 0.0000 + 1.0 1 h* nh np cp 5.3945 + 1.0 1 cp np np cp 0.0000 + 3.0 10 az oas sz oas 47.7261 + 3.0 10 az oas sz osh 3.0141 + 3.0 10 az oas sz oss 40.5387 + 3.0 10 az ob sz osh 32.7202 + 3.0 10 az ob sz oss -12.9867 + 3.0 10 hb ob sz osh -29.1724 + 3.0 10 hb ob sz oss 0.0000 + 3.0 10 hos osh sz oas 0.0000 + 3.0 10 hos osh sz ob -8.3930 + 3.0 10 hos osh sz osh 5.0402 + 3.0 10 hos osh sz oss 0.0000 + 3.0 10 sz oss sz oas -13.1383 + 3.0 10 sz oss sz ob 15.9000 + 3.0 10 sz oss sz osh 4.3761 + 3.0 10 sz oss sz oss 5.7889 + 1.0 1 c s s c -16.7205 + 1.0 1 c s s h -28.2282 + 1.0 1 h s s h -20.9653 + 2.2 9 c si si h -16.9141 + 2.2 9 h si si h -10.8232 + 2.2 9 h si si si -12.2861 + + +#torsion-torsion_1 cff91 + +> E = F * cos(phi) * cos(phi') } + +!Ver Ref I J K L M K(Phi,Phi') +!--- --- ----- ----- ----- ----- ----- ----------- + +#reference 1 +@Author Biosym Technologies inc +@Date 25-December-91 +cff91 forcefield created +December 1991 + +#reference 2 +@Author Shenghua Shi +@Date 17-August-91 +automatic parameter assignment included +September 1992 + +#reference 3 +@Author Shenghua Shi +@Date 17-August-91 +for conjugated systems +September 1992 + +#reference 4 +@Author Huai Sun +@Date 20-August-91 +added atom types and parameters for polyurea, urethane, siloxane and carbonate + +#reference 5 +@Author Huai Sun +@Date 20-August-92 +polycarbonate parameters + +#reference 6 +@Author Huai Sun +@Date 26-July-93 +added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2. + +#reference 7 +@Author Huai Sun +@Date 26-September-93 +refined parameters for urethanes + +#reference 8 +@Author Huai Sun +@Date 26-October-93 +estimated parameters based on literature survey and ab initio calculations. + +#reference 9 +@Author Huai Sun +@Date 1-November-94 +added parameters for silanes. + +#reference 10 +@Author Joerg-R. Hill +@Date 2-December-92 +parameters for zeolites + +#reference 11 +@Author Behnam Vessal +@Date 9-June-95 +parameters for metals were added + +#reference 12 +@Author Huai Sun +@Date 12-October-95 +added 2-pyridinol; added polyphosphazene + +#end diff --git a/tools/msi2lmp/biosym_frc_files/pcff.rlb b/tools/msi2lmp/biosym_frc_files/pcff.rlb new file mode 100644 index 0000000000..1215910cc1 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/pcff.rlb @@ -0,0 +1,2 @@ +VERSION +elib diff --git a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat new file mode 100644 index 0000000000..d69f110cc3 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat @@ -0,0 +1,1927 @@ +! mcff_templates +! Template file of potential type assignment templates for the mcff +! forcefield (March-1995) +! + +type: ? + ! anything + template: (>*) +end_type + +type: lp + !lone pair + template: (>L (-*)) +end_type + +type:c + ! generic SP3 carbon + template: (>C) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c3 + ! sp3 carbon with 3 h's 1 heavy + template: (>C(-H)(-H)(-H)(-*)) + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:c2 + ! sp3 carbon with 2 H's, 2 Heavy's + template:(>C(-H)(-H)(-*)(-*)) + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:co + ! sp3 carbon in acetals + template:(>C(-O)(-O)(-*)(-*)) +end_type + +type:coh + ! sp3 carbon in acetals with hydrogen + template:(>C(-O)(-O)(-H)(-*)) +end_type + +type: c1 + ! sp3 carbon with 1 H 3 heavies + template: (>C(-H)(-*)(-*)(-*)) + atom_test:3 + disallowed_elements:H + end_test + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: c3m + ! sp3 carbon in 3-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4m + ! sp3 carbon in 4-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4m + ! sp3 carbon in 4-membered ring + template: (>C) + atom_test:1 + hybridization:SP3 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c3h + ! sp3 carbon in 3-membered ring with hydrogens + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4h + ! sp3 carbon in 4-membered ring with hydrogens + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: c4h + ! sp3 carbon in 4-membered ring + template: (>C(-H)) + atom_test:1 + hybridization:SP3 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:c_a + !general amino acid alpha carbon (sp3) + template: (>C(-N(-*))(-C[~O])(~*)(~*)) +end_type + +type: cg + ! sp3 alpha carbon in glycine + template: (>C(-H)(-H)(-C[~O])(-N(-H))) +end_type + +type: c=2 + ! non aromatic doubly bonded carbon + template: (>C(=*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-*)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + +type: c= + ! non aromatic end doubly bonded carbon + template: (>C(=*)(-C)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template: (>C(=C(-*)(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-C)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic, next to end doubly bonded carbon + template:(>C(=C(-C)(-C))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-N(-*)(-*))](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-C(-*)(-*)(-*))](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C[=N(-*)](-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: c=1 + ! non aromatic carbon doubly bonded to an end nitrogen + template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type:cp + ! SP2 aromatic carbon with partial double bond + template:(>C) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + end_test +end_type + +type:cp + ! This is used for aromatic carbons that fail the aromaticity test because + ! the current ring checker is to lame to figure on a ring with more than + ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict + ! with the above 'cp' definition. This can be removed when the ring checker + ! is made more robust. + template: [>C(-*)(:*)(:*)] + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type: c5 + ! Sp2 aromatic carbon in 5-membered ring + template:(>C) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + + +type:ci + ! sp2 aromatic carbon in charged imidazole ring (His+) + template: (>C(:N(-H)(:C))(:N(-H)(:C))) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:2 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:4 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:5 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:6 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + + atom_test:7 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(=N(-C(=C(-N)))(-H))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(-N(-C(=N(-H)(-C))))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test +end_type + +type: ci + ! Carbon in charged imidazole ring + template:(>C(=C(-N(-C(=N(-C)(-H)))))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test +end_type + + + + +type: cs + ! SP2 aromatic carbon in 5 membered ring next to S + template:(>C(~S)) + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test + atom_test:2 + hybridization:SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: cr + ! c in neutral arginine + template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) ) +end_type + +type: c+ + ! c in guanidinium group + template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) ) +end_type + +type: c+ + ! c in guanidinium group + template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) ) +end_type + +type: c- + ! c in charged carboxylate + template: [>C[:O][:O](-*)] +end_type + +type: c- + ! c in charged carboxylate + ! How do we indicate that the second O has nothing bonded to it ? + ! what makes it not match COOH ? + template: [>C[=O][-O](-*)] +end_type + +type: ct + ! sp carbon involved in a triple bond + template: (>C(#*)) +end_type + +type: na + ! sp3 nitrogen in amines + template: (>N (-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + + +type: n+ + ! sp3 nitrogen in protonated amines + template: (>N(-H)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: n4 + ! sp3 nitrogen with 4 substituents + template: (>N(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test + atom_test:2 + disallowed_elements:H + end_test + atom_test:3 + disallowed_elements:H + end_test + atom_test:4 + disallowed_elements:H + end_test + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: nb + ! sp2 nitrogen in aromatic amines + template: (>N(~C)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test + atom_test: 2 + hybridization: SP2 + Aromaticity: AROMATIC + end_test +end_type + +type: nb + ! sp2 nitrogen in aromatic amines + template: (>N(~C(:*)(:*))(-*)(-*)) + atom_test: 1 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test + atom_test:2 + hybridization: SP2 + Aromaticity:NON_AROMATIC + end_test +end_type + +type: n + ! generic sp2 nitrogen (in amids)) + template: (>N(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + end_test +end_type + +type: n3m + ! sp3 nitrogen in 3- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:PLANAR(3) + end_test +end_type + +type: n4m + ! sp3 nitrogen in 4- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:PLANAR(4) + end_test +end_type + +type: n4m + ! sp3 nitrogen in 4- membered ring + template: (>N(-*)(-*)(-*)) + atom_test: 1 + hybridization: SP3 + aromaticity: NON_AROMATIC + ring:NON_PLANAR(4) + end_test +end_type + +type: n3n + ! sp2 nitrogen in 3- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:PLANAR(3) + end_test +end_type + +type: n4n + ! sp2 nitrogen in 3- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:PLANAR(4) + end_test +end_type + +type: n4n + ! sp2 itrogen in 4- membered ring + template: (>N(~*)(-*)(-*)) + atom_test: 1 + hybridization: SP2 + aromaticity: NON_AROMATIC + ring:NON_PLANAR(4) + end_test +end_type + +type: np + ! sp2 nitrogen in 5- or 6- membered ring + ! not bonded to hydrogen + template: [>N(~*)(~*)] + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + end_test +atom_test:2 + disallowed_elements:P H + end_test +atom_test:3 + disallowed_elements:P H + end_test +end_type + +type: np + ! sp2 nitrogen in 5- or 6- membered ring + ! not bonded to hydrogen + template: [>N(:*)(:*)] + atom_test:1 + hybridization: SP2 + aromaticity:NON_AROMATIC + end_test +atom_test:2 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:P H + end_test +atom_test:3 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:P H + end_test +end_type + +type: npc + ! sp2 nitrogen in 5- or 6- membered ring + ! bonded to a heavy atom + template: [>N(~*)(~*)(~*)] + atom_test:1 + hybridization:SP2 + aromaticity:AROMATIC + end_test +atom_test:2 + disallowed_elements:H + end_test +atom_test:3 + disallowed_elements:H + end_test +atom_test:4 + disallowed_elements:H + end_test +end_type + +type: npc + ! sp2 nitrogen in 5- or 6- membered ring + ! bonded to a heavy atom + template: [>N(:*)(:*)(~*)] + atom_test:1 + hybridization: SP2 + aromaticity:NON_AROMATIC + end_test +atom_test:2 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:H + end_test +atom_test:3 + hybridization: SP2 + aromaticity:NON_AROMATIC + disallowed_elements:H + end_test +atom_test:4 + disallowed_elements:H + end_test +end_type + +type: nh + ! sp2 nitrogen in 5-or 6- membered ring + ! with hydrogen attached + template: (>N(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + end_test +end_type + +type: nh+ + ! protonated nitrogen in 6- membered ring + ! with hydrogen attached + template: (>N(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + +type: nho + ! sp2 nitrogen in 6- membered ring + ! next to a carbonyl group and with a hydrogen + ! attached + template: (>N(~C[=O])(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + +type: nho + ! sp2 nitrogen in 6- membered ring + ! next to a carbonyl group and with a hydrogen + ! attached + template: (>N(~C[:O])(-H)) + atom_test: 1 + hybridization: SP2 + aromaticity: AROMATIC + ring:PLANAR(6) + end_test +end_type + + +type: n2 + !sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) + template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H)))) + atom_test: 1 + aromaticity: NON_AROMATIC + hybridization:SP2 + end_test +end_type + +type: n=2 + ! sp2 nitrogen in neutral arginine (double bond) + template: (>N(=*)) + atom_test: 1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-N(-*)(-*))] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-C(-*)(-*)(-*))] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: [>N(=*)(-*)] + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-N(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! non aromatic end double bonded nitrogen + template: (>N(=*)(-*)(-C(-*)(-*)(-*))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:2 + disallowed_elements:O,S + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n= + ! phosphazene nitrogen + template: [>N(:P)(:P)] +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template: (>N(=C(-*)(-N(-*)(-*)))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-N(-*)(-*))(-N(-*)(-*)))) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-*)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-C)(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + disallowed_elements:N,C + end_test +end_type + +type: n=1 + ! non aromatic, next to end doubly bonded carbon + template:(>N(=C(-C)(-C))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + hybridization:SP3 + end_test + atom_test:4 + hybridization:SP3 + end_test +end_type + + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-N(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-C(-*)(-*)(-*)))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type: n=1 + ! non aromatic nitrogen doubly bonded to an end nitrogen + template: (>N(=N(-*))(-*)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test + atom_test:3 + disallowed_elements:N,C + end_test +end_type + +type: n1 + !sp2 nitrogen in charged arginine + template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H)))) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + + +type: ni + ! Nitrogen in charged imidazole ring + template:(>N(-H)(:C)(:C(:N(-H)))) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: ni + ! Nitrogen in charged imidazole ring + template:[>N(=C(-N(-C(=C))))(-H)(-C)] + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test +end_type + + +type: ni + ! Nitrogen in charged imidazole ring + template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*)) + atom_test:1 + ring:PLANAR(5) + end_test + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test +end_type + +type:nt + ! sp nitrogen involved in a triple bond + template:(>N(#*)) +end_type + +type:nz + ! sp nitrogen in N2 + template:[>N[#N]] +end_type + +type:o + ! generic SP3 oxygen in alcohol, ether,or acid group + template (>O) + atom_test:1 + end_test +end_type + +type oh + ! oxygen bonded to hydrogen + template: (>O(-H)(-*)) +end_type + +type:oc + ! SP3 oxygen in ether or acetals + template (>O(-C)(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:oe + ! SP3 oxygen in ester + template (>O(-C(=O))(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:oe + ! SP3 oxygen in ester + template (>O(:C[:O])(-C)) + atom_test:1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:o3e + ! SP3 oxygen in three membered ring + template (>O(-C)(-C)) + atom_test:1 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type:o4e + ! SP3 oxygen in non-planar four membered ring + template (>O(-C)(-C)) + atom_test:1 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:o4e + ! SP3 oxygen in planar four memberedd ring + template (>O(-C)(-C)) + atom_test:1 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type: o= + ! oxygen double bonded to O, N,C,S,P + template: (>O(=*)) + atom_test:2 + allowed_elements: O,N,C,S,P + end_test +end_type + +type: o- + ! partial double oxygen bonded to something then bonded to + ! another partial double oxygen + template: [>O(:*[:O])] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: o- + ! double bonded oxygen in charged carboxylate COO- + ! or charged phosphate POO- + template: [>O(=*[-O])] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: o- + ! single bonded oxygen in charged carboxylate COO- + ! or charged phosphate POO- + template: [>O[-*[=O]]] + atom_test:2 + allowed_elements: C,P + end_test +end_type + +type: op + ! SP2 aromatic in 5 membered ring + template:(>O) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: op + ! SP2 aromatic in 5 membered ring + template:(>O(:*)(:*)) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + ring:PLANAR(5) + end_test +end_type + +type: o* + !oxygen in water + template (>O(-H)(-H)) +end_type + +type:h + ! generic hydrogen + template: (>H (-*) ) + atom_test:2 + allowed_elements:C,Si,H + end_test +end_type + +type:hc + ! hydrogen bonded to carbon + template: (>H (-C) ) +end_type + +type:hs + ! hydrogen bonded to sulfur + template: (>H (-S) ) +end_type + +type:hsi + ! hydrogen bonded to silicon + template: (>H (-Si) ) +end_type + +type:hp + ! hydrogen bonded to phosphorus + template: (>H (-P) ) +end_type + +type:h* + ! hydrogen bonded to fluorine, nitrogen, Oxygen + template: (>H(-*)) + atom_test:2 + allowed_elements:O,N,F + end_test +end_type + +type:ho + ! hydrogen bonded to oxygen + template: (>H(-O)) +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(:C)(:C(:N(-*))))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(=C(-N(-H)(-C(=C))))(-C))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test + atom_test:7 + ring:PLANAR(5) + end_test + atom_test:8 + ring:PLANAR(5) + end_test +end_type + +type: hi + ! Hydrogen in charged imidazole ring + template:(>H(-N(-C(=C(-N(=C)(-H))))(-C))) + atom_test:2 + ring:PLANAR(5) + end_test + atom_test:3 + ring:PLANAR(5) + end_test + atom_test:4 + ring:PLANAR(5) + end_test + atom_test:5 + ring:PLANAR(5) + end_test + atom_test:6 + ring:PLANAR(5) + end_test + atom_test:8 + ring:PLANAR(5) + end_test +end_type + +type:hw + ! hydrogen in water + template: (>H(-O(-H))) +end_type + + +type:hn + ! hydrogen bonded to nitrogen + template: (>H (-N) ) +end_type + +type:h+ + ! charged hydrogen in cations + template: (>H (-N(-*)(-*)(-*)) ) +end_type + +type:dw + ! deuterium in heivy water + template: (>D(-O(-D))) +end_type + + +type:s + ! sp3 sulfur + template: (>S) +end_type + +type:sc + ! sp3 sulfur in methionines (C-S-C) group + template: (>S(-C)(-C)) +end_type + +type:s3e + ! sulfur in three membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:PLANAR(3) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s4e + ! sulfur in four membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s4e + ! sulfur in three membered ring + template (>S(-C)(-C)) + atom_test:1 + ring:NON_PLANAR(4) + aromaticity:NON_AROMATIC + end_test +end_type + +type:s1 + ! sp3 sulfur involved in (S-S) group of disulfides + template: (>S(-S)) +end_type + +type:sh + ! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) + template: (>S(-H)(-*)) + atom_test:3 + disallowed_elements:S + end_test +end_type + +type: sp + ! sulfur in an aromatic ring (e.g. thiophene) + template: (>S) + atom_test:1 + aromaticity: AROMATIC + hybridization:SP2 + ring: PLANAR(5) + end_test +end_type + +type: sp + ! sulfur in an aromatic ring (e.g. thiophene) + template: (>S(:*)(:*)) + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + ring: PLANAR(5) + end_test +end_type + +type: s' + ! S in thioketone group + template: (>S(=*)) + atom_test:2 + allowed_elements: C,P,N,O + end_test +end_type + +type: sf + ! S in sulfonate group + template: (>S(=O)(=O)(-*)(-*)) + atom_test:1 + hybridization:SP3 + aromaticity:NON_AROMATIC + end_test + atom_test:4 + disallowed_elements:S + end_test + atom_test:5 + disallowed_elements:S + end_test +end_type + +type: s- + ! partial double sulfur bonded to something then bonded to + ! another partial double oxygen or sulfur + template: [>S(:*[:*])] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + +type: s- + ! double bonded sulfur in charged phosphate PSS- or PSO- + template: [>S(=*[-*])] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + +type: s- + ! single bonded sulfur in charged phosfur PSS- or PSO- + template: [>S[-*[=*]]] + atom_test:2 + allowed_elements: C,P + end_test + atom_test:3 + allowed_elements: O,S + end_test +end_type + + +type: ca+ + ! calcium ion + template: [>Ca] +end_type + +type: f + !fluorine atom + template: (>F (-*)) +end_type + +type: cl + !chlorine atom + template: (>Cl (-*)) +end_type + +type: Cl + !chlorine ion + template: [>Cl] +end_type + +type: br + !bromine atom + template: (>Br (-*)) +end_type + +type: Br + !bromine ion + template: [>Br] +end_type + +type: i + !iodine atom + template: (>I (-*)) +end_type + +type: p + ! General phosphorous atom + template: (>P) +end_type + +type: p= + ! phopsphorous with double bond + template: [>P (=*) (-*) (-*) (-*)] + atom_test: 2 + allowed_elements: O,S,N + end_test +end_type + +type: p= + ! phopsphorous with double bond + template: [>P (:N) (:N) (-*) (-*)] +end_type + +type: si + !silicon atom + template: (>Si) +end_type + +! +! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF +! + +type: o_1 + ! carbonyl oxygen + template: (>O (=C(~*)(~*)) ) +end_type + +type: oo + ! carbonyl oxygen of carbonates + template: (>O (=C(-O)(-O)) ) +end_type + +type: o_2 + ! ester oxygen + template: (>O (-C (=O)) (-*)) + atom_test: 4 + allowed_elements: C, H + end_test +end_type + +type: oz + ! ester oxygen in carbonate + template: (>O (-C (=O)(-O)) (-*)) + atom_test: 5 + allowed_elements: C, H + end_test +end_type + +type:c_0 + ! aldehydes and ketones carbonyl carbon + template: (>C (=O) (-*) (-*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:2 + allowed_elements: O,S + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: C, H + end_test +end_type + +type:c_1 + ! amide, acid and ester carbonyl carbon + template: (>C (=O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:2 + allowed_elements: O,S + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:c_2 + ! carbamate, urea carbonyl carbon + template: (>C (=O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:3 + allowed_elements: N + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:cz + ! carbonate carbonyl carbon + template: (>C (=O) (-O) (-O)) + atom_test:1 + hybridization:sp2 + end_test +end_type + +type: n_2 + ! nitrogen in carbamate + template: (>N (~C(=O)) (-H) (~*)) + atom_test: 1 + aromaticity:NON_AROMATIC + end_test + atom_test: 5 + allowed_elements: C, H + end_test +end_type + +type:hn2 + ! hydrogen bonded to nitrogen + template: (>H (-N (~C(=O)(-*)) (~*))) + atom_test: 2 + aromaticity:NON_AROMATIC + end_test + atom_test: 5 + allowed_elements: O, N, C, H + end_test + atom_test: 6 + allowed_elements: C, H + end_test +end_type + +type:ho2 + ! hydroxyl hydrogen + template: (>H (-O (-C(=O)) ) ) +end_type + +type: osi + ! oxygen in siloxane + template: (>O (-Si) (-*) ) + atom_test: 3 + allowed_elements: Si, H + end_test +end_type + +type: sio + ! siloxane silicon + template: (>SI (-O) (-*) (-*) (-*) ) + atom_test: 3 + allowed_elements: O, C, H + end_test + atom_test: 4 + allowed_elements: O, C, H + end_test + atom_test: 5 + allowed_elements: O, C, H + end_test +end_type + +type: he + ! Helium + template: (>He) +end_type + +type: ne + ! Neon atom + template: (>Ne) +end_type + +type: ar + ! Argon atom + template: (>Ar) +end_type + +type: kr + ! Krypton atom + template: (>Kr) +end_type + +type: xe + ! Xenon atom + template: (>Xe) +end_type + +type: sz + ! silicon atom in zeolites (SiO4 tetrahedron) + template: (>Si(-O)(-O)(-O)(-O)) +end_type + +type: az + ! aluminium atom in zeolites (AlO4 tetrahedron) + template: (>Al(-O)(-O)(-O)(-O)) +end_type + +type:ob + ! oxygen in a Al-(OH)-Si bridge + template: [>O(-Al)(-Si)(-H)] +end_type + +type:oas + ! oxygen in an Al-O-Si bridge + template: [>O(-Al)(-Si)] +end_type + +type:oss + ! oxygen in a Si-O-Si bridge + template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))] +end_type + +type:osh + ! oxygen in silanol groups + template: [>O(-Si(-O)(-O)(-O))(-H)] +end_type + +type:oah + ! oxygen in AlOH groups + template: [>O(-Al)(-H)] +end_type + +type:hos + ! hydrogen in silanol groups + template: (>H [-O(-Si(-O)(-O)(-O))] ) +end_type + +type:hoa + ! hydrogen in AlOH groups + template: (>H [-O(-Al)] ) +end_type + +type:hb + ! hydrogen in bridging OH groups + template: (>H [-O(-Al)(-Si)] ) +end_type + +type: Al + ! Aluminium Metal + template: (>Al) +end_type + +type: Na + ! Sodium Metal + template: (>Na) +end_type + +type: Pt + ! Platinum Metal + template: (>Pt) +end_type + +type: Pd + ! Palladium Metal + template: (>Pd) +end_type + +type: Au + ! Gold Metal + template: (>Au) +end_type + +type: Ag + ! Silver Metal + template: (>Ag) +end_type + +type: Sn + ! Tin Metal + template: (>Sn) +end_type + +type: K + ! Potassium Metal + template: (>K) +end_type + +type: Li + ! Lithium Metal + template: (>Li) +end_type + +type: Mo + ! Molybdenum Metal + template: (>Mo) +end_type + +type: Fe + ! Iron Metal + template: (>Fe) +end_type + +type: W + ! Tungsten Metal + template: (>W) +end_type + +type: Ni + ! Nickel Metal + template: (>Ni) +end_type + +type: Cr + ! Chromium Metal + template: (>Cr) +end_type + +type: Cu + ! Copper Metal + template: (>Cu) +end_type + +type: Pb + ! Lead Metal + template: (>Pb) +end_type + + +precedence: +(? + (h(hsi)(hc)) + (hs) + (hp) + (h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi))) + (cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-)) + (c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+) + (c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+))) + (c_0)(c_1)(c_2)(cz)(c-)(ct)(ci) + (c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))) + (c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))) + (c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))) + (o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz))) + (na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n)) + (np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc)) + (n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni))) + (n=2(n=1(n=(n1)))(n=(n1))(n1))(n1) + (n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1) + (n=) + (s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp)) + (p(p=)) + (si(sio(sz))) + (ca+) + (f) + (cl)(Cl) + (br)(Br) + (i) + (he) + (ne) + (ar) + (kr) + (xe) + (lp) + (dw) + (Al(az)) + (Na) + (Pt) + (Pd) + (Au) + (Ag) + (Sn) + (K) + (Li) + (Mo) + (Fe) + (W) + (Ni) + (Cr) + (Cu) + (Pb) +) +end_precedence + diff --git a/tools/msi2lmp/src/CheckLists.c b/tools/msi2lmp/src/CheckLists.c new file mode 100644 index 0000000000..d6b60b39ae --- /dev/null +++ b/tools/msi2lmp/src/CheckLists.c @@ -0,0 +1,39 @@ +#include "msi2lmp.h" + +void CheckLists() { + int i; + + for (i=0; i < total_no_bonds; i++) { + if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0]) + || (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) { + fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type); + } + } + + for (i=0; i < total_no_angles;i++) { + if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0]) + || (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1]) + || (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) { + fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type); + } + } + + for (i=0; i < total_no_dihedrals; i++) { + if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0]) + || (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1]) + || (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2]) + || (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) { + fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type); + } + } + + for (i=0; i < total_no_oops; i++) { + + if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0]) + || (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1]) + || (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2]) + || (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) { + fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type); + } + } +} diff --git a/tools/msi2lmp/src/Forcefield.h b/tools/msi2lmp/src/Forcefield.h new file mode 100644 index 0000000000..d6ce024f8e --- /dev/null +++ b/tools/msi2lmp/src/Forcefield.h @@ -0,0 +1,34 @@ +/****************************** +* +* This is the header file for the routine that reads the forcefield file +* into memory in order to speed up searching. +* +* It defines the data structures used to store the force field in memory +*/ + +#define MAX_NO_MEMS 5 +#define MAX_NO_PARAMS 8 + +struct FrcFieldData { + float ver; /* Version number of forcefield entry */ + int ref; /* Reference within forcefield */ + char ff_types[MAX_NO_MEMS][5]; + double ff_param[MAX_NO_PARAMS]; +}; + +struct FrcFieldItem { + char keyword[25]; + int number_of_members; /* number of members of item */ + int number_of_parameters; /* number of parameters of item */ + int entries; /* number of entries in item list */ + struct FrcFieldData *data; /* contains all eqiuv and param data */ +}; + +extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop, + ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13; + +/* prototypes */ +extern void InitializeItems(void); +extern void SearchAndFill(struct FrcFieldItem *item); + + diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c new file mode 100644 index 0000000000..a0729ea22c --- /dev/null +++ b/tools/msi2lmp/src/GetParameters.c @@ -0,0 +1,1314 @@ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include +#include +#include + +static int find_improper_body_data(char [][5],struct FrcFieldItem,int *); +static void rearrange_improper(int,int); +static int find_trigonal_body_data(char [][5],struct FrcFieldItem); +static int find_angleangle_data(char [][5],struct FrcFieldItem,int[]); +static int find_match(int, char [][5],struct FrcFieldItem,int *); +static int match_types(int,int,char [][5],char [][5],int *); +static double get_r0(int,int); +static double get_t0(int,int,int); +static int quo_cp(); +static void get_equivs(int,char [][5],char[][5]); +static int find_equiv_type(char[]); + +static void condexit(int val) +{ + if (iflag == 0) exit(val); +} + +/**********************************************************************/ +/* */ +/* GetParameters is a long routine for searching the forcefield */ +/* parameters (read in by ReadFrcFile) for parameters corresponding */ +/* to the different internal coordinate types derived by MakeLists */ +/* */ +/**********************************************************************/ + +void GetParameters(int Forcefield) +{ + int i,j,k,backwards,cp_type,rearrange; + int kloc[3],multiplicity; + char potential_types[4][5]; + char equiv_types[4][5]; + double rab,rbc,rcd,tabc,tbcd,tabd,tcbd; + + if (pflag > 1) fprintf(stderr," Trying Atom Equivalences if needed\n"); + + /**********************************************************************/ + /* */ + /* Find masses of atom types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_atom_types; i++) { + backwards = -1; + strncpy(potential_types[0],atomtypes[i].potential,5); + k = find_match(1,potential_types,ff_atomtypes,&backwards); + if (k < 0) { + printf(" Unable to find mass for %s\n",atomtypes[i].potential); + condexit(10); + } else { + atomtypes[i].mass = ff_atomtypes.data[k].ff_param[0]; + } + } + + /**********************************************************************/ + /* */ + /* Find VDW parameters for atom types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_atom_types; i++) { + backwards = 0; + for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0; + strncpy(potential_types[0],atomtypes[i].potential,5); + k = find_match(1,potential_types,ff_vdw,&backwards); + if (k < 0) { + get_equivs(1,potential_types,equiv_types); + + if (pflag > 2) printf("Using equivalences for VDW %s -> %s\n", + potential_types[0],equiv_types[0]); + + k = find_match(1,equiv_types,ff_vdw,&backwards); + } + if (k < 0) { + printf(" Unable to find vdw data for %s\n",atomtypes[i].potential); + condexit(11); + } else { + if (Forcefield == 1) { + if((ff_vdw.data[k].ff_param[0] != 0.0 ) && + (ff_vdw.data[k].ff_param[1] != 0.0)) { + atomtypes[i].params[0] = + (ff_vdw.data[k].ff_param[1]* + ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]); + atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/ + ff_vdw.data[k].ff_param[1]), + (1.0/6.0)); + } + } else { + atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1]; + atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0]; + } + } + } + + if (pflag > 2) { + printf("\n Atom Types, Masses and VDW Parameters\n"); + for (i=0; i < no_atom_types; i++) { + printf(" %3s %8.4f %8.4f %8.4f\n", + atomtypes[i].potential,atomtypes[i].mass, atomtypes[i].params[0],atomtypes[i].params[1]); + } + } + + /**********************************************************************/ + /* */ + /* Find parameters for bond types */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_bond_types; i++) { + backwards = 0; + for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0; + for (j=0; j < 2; j++) + strncpy(potential_types[j], + atomtypes[bondtypes[i].types[j]].potential,5); + k = find_match(2,potential_types,ff_bond,&backwards); + if (k < 0) { + get_equivs(2,potential_types,equiv_types); + + if (pflag > 2) { + printf("Using equivalences for bond %s %s -> %s %s\n", + potential_types[0],potential_types[1], + equiv_types[0],equiv_types[1]); + } + k = find_match(2,equiv_types,ff_bond,&backwards); + } + if (k < 0) { + printf(" Unable to find bond data for %s %s\n", + potential_types[0],potential_types[1]); + condexit(12); + } else { + if (Forcefield == 1) { + bondtypes[i].params[0] = ff_bond.data[k].ff_param[1]; + bondtypes[i].params[1] = ff_bond.data[k].ff_param[0]; + } else { + for (j=0; j < 4; j++) + bondtypes[i].params[j] = ff_bond.data[k].ff_param[j]; + } + } + } + + if (pflag > 2) { + printf("\n Bond Types and Parameters\n"); + for (i=0; i < no_bond_types; i++) { + for (j=0; j < 2; j++) + printf("%-3s",atomtypes[bondtypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",bondtypes[i].params[j]); + printf("\n"); + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for angle types including bondbond, */ + /* and bondangle parameters if Class II */ + /* */ + /* Each of the cross terms are searched separately even though */ + /* they share a given angle type. This allows parameters to be */ + /* in different order in the forcefield for each cross term or */ + /* maybe not even there. */ + /* */ + /**********************************************************************/ + for (i=0; i < no_angle_types; i++) { + backwards = 0; + for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0; + for (j=0; j < 3; j++) + strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5); + k = find_match(3,potential_types,ff_ang,&backwards); + if (k < 0) { + get_equivs(3,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for angle %s %s %s -> %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2], + equiv_types[0],equiv_types[1], + equiv_types[2]); + } + k = find_match(3,equiv_types,ff_ang,&backwards); + } + if (k < 0) { + printf(" Unable to find angle data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(13); + } else { + if (Forcefield == 1) { + angletypes[i].params[0] = ff_ang.data[k].ff_param[1]; + angletypes[i].params[1] = ff_ang.data[k].ff_param[0]; + } else { + for (j=0; j < 4; j++) + angletypes[i].params[j] = ff_ang.data[k].ff_param[j]; + } + } + if (Forcefield > 1) { + get_equivs(3,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2], + equiv_types[0],equiv_types[1],equiv_types[2]); + } + for (j=0; j < 3; j++) angletypes[i].bondbond_cross_term[j] = 0.0; + for (j=0; j < 4; j++) angletypes[i].bondangle_cross_term[j] = 0.0; + + rab = get_r0(angletypes[i].types[0],angletypes[i].types[1]); + rbc = get_r0(angletypes[i].types[1],angletypes[i].types[2]); + + angletypes[i].bondbond_cross_term[1] = rab; + angletypes[i].bondbond_cross_term[2] = rbc; + angletypes[i].bondangle_cross_term[2] = rab; + angletypes[i].bondangle_cross_term[3] = rbc; + + k = find_match(3,potential_types,ff_bonbon,&backwards); + if (k < 0) { + k = find_match(3,equiv_types,ff_bonbon,&backwards); + } + if (k < 0) { + printf(" Unable to find bondbond data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(14); + } else { + angletypes[i].bondbond_cross_term[0] = ff_bonbon.data[k].ff_param[0]; + } + k = find_match(3,potential_types,ff_bonang,&backwards); + if (k < 0) { + k = find_match(3,equiv_types,ff_bonang,&backwards); + } + if (k < 0) { + printf(" Unable to find bondangle data for %s %s %s\n", + potential_types[0],potential_types[1],potential_types[2]); + condexit(15); + } else { + if (backwards) { + angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[1]; + angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[0]; + } else { + angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[0]; + angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[1]; + } + } + } + } + + if (pflag > 2) { + printf("\n Angle Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf(" %-3s", atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 4; j++) printf(" %8.4f",angletypes[i].params[j]); + printf("\n"); + } + + if (forcefield > 1) { + printf("\n BondBond Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf("%-3s",atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",angletypes[i].bondbond_cross_term[j]); + printf("\n"); + } + printf("\n BondAngle Types and Parameters\n"); + for (i=0; i < no_angle_types; i++) { + for (j=0; j < 3; j++) + printf("%-3s",atomtypes[angletypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",angletypes[i].bondangle_cross_term[j]); + printf("\n"); + } + } + } + + /**********************************************************************/ + /* */ + /* Find parameters for dihedral types including endbonddihedral, */ + /* midbonddihedral, angledihedral, angleangledihedral and */ + /* bondbond13 parameters if Class II */ + /* */ + /* Each of the cross terms are searched separately even though */ + /* they share a given dihedral type. This allows parameters to be */ + /* in different order in the forcefield for each cross term or */ + /* maybe not even there. */ + /* */ + /**********************************************************************/ + + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 6; j++) + dihedraltypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[dihedraltypes[i].types[j]].potential,5); + backwards = 0; + k = find_match(4,potential_types,ff_tor,&backwards); + + if (k < 0) { + get_equivs(4,potential_types,equiv_types); + + if (pflag > 2) { + printf("Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_match(4,equiv_types,ff_tor,&backwards); + } + if (k < 0) { + printf(" Unable to find torsion data for %s %s %s %s\n", + potential_types[0], + potential_types[1], + potential_types[2], + potential_types[3]); + condexit(16); + } else { + if (Forcefield == 1) { + multiplicity = 1; + if (ff_tor.data[k].ff_types[0][0] == '*') + multiplicity = + atomtypes[dihedraltypes[i].types[1]].no_connect-1; + if (ff_tor.data[k].ff_types[3][0] == '*') + multiplicity *= + atomtypes[dihedraltypes[i].types[2]].no_connect-1; + + dihedraltypes[i].params[0] = ff_tor.data[k].ff_param[0]/(double) multiplicity; + if (ff_tor.data[k].ff_param[2] == 0.0) + dihedraltypes[i].params[1] = 1.0; + else if (ff_tor.data[k].ff_param[2] == 180.0) + dihedraltypes[i].params[1] = -1.0; + else { + printf("Non planar phi0 for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + dihedraltypes[i].params[1] = 0.0; + } + dihedraltypes[i].params[2] = ff_tor.data[k].ff_param[1]; + } + else { + for (j=0; j < 6; j++) + dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j]; + } + } + + if (Forcefield > 1) { + get_equivs(4,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for linear 4 body cross terms %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + + for (j=0; j < 8; j++) + dihedraltypes[i].endbonddihedral_cross_term[j] = 0.0; + for (j=0; j < 4; j++) + dihedraltypes[i].midbonddihedral_cross_term[j] = 0.0; + for (j=0; j < 8; j++) + dihedraltypes[i].angledihedral_cross_term[j] = 0.0; + for (j=0; j < 3; j++) + dihedraltypes[i].angleangledihedral_cross_term[j] = 0.0; + for (j=0; j < 3; j++) + dihedraltypes[i].bond13_cross_term[j] = 0.0; + + rab = get_r0(dihedraltypes[i].types[0],dihedraltypes[i].types[1]); + rbc = get_r0(dihedraltypes[i].types[1],dihedraltypes[i].types[2]); + rcd = get_r0(dihedraltypes[i].types[2],dihedraltypes[i].types[3]); + tabc = get_t0(dihedraltypes[i].types[0], + dihedraltypes[i].types[1], + dihedraltypes[i].types[2]); + + tbcd = get_t0(dihedraltypes[i].types[1], + dihedraltypes[i].types[2], + dihedraltypes[i].types[3]); + + dihedraltypes[i].endbonddihedral_cross_term[6] = rab; + dihedraltypes[i].endbonddihedral_cross_term[7] = rcd; + dihedraltypes[i].midbonddihedral_cross_term[3] = rbc; + dihedraltypes[i].angledihedral_cross_term[6] = tabc; + dihedraltypes[i].angledihedral_cross_term[7] = tbcd; + dihedraltypes[i].angleangledihedral_cross_term[1] = tabc; + dihedraltypes[i].angleangledihedral_cross_term[2] = tbcd; + dihedraltypes[i].bond13_cross_term[1] = rab; + dihedraltypes[i].bond13_cross_term[2] = rcd; + + backwards = 0; + k = find_match(4,potential_types,ff_endbontor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_endbontor,&backwards); + } + if (k < 0) { + printf(" Unable to find endbonddihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(17); + } else { + if (backwards) { + dihedraltypes[i].endbonddihedral_cross_term[0] = + ff_endbontor.data[k].ff_param[3]; + dihedraltypes[i].endbonddihedral_cross_term[1] = + ff_endbontor.data[k].ff_param[4]; + dihedraltypes[i].endbonddihedral_cross_term[2] = + ff_endbontor.data[k].ff_param[5]; + dihedraltypes[i].endbonddihedral_cross_term[3] = + ff_endbontor.data[k].ff_param[0]; + dihedraltypes[i].endbonddihedral_cross_term[4] = + ff_endbontor.data[k].ff_param[1]; + dihedraltypes[i].endbonddihedral_cross_term[5] = + ff_endbontor.data[k].ff_param[2]; + } + else { + dihedraltypes[i].endbonddihedral_cross_term[0] = + ff_endbontor.data[k].ff_param[0]; + dihedraltypes[i].endbonddihedral_cross_term[1] = + ff_endbontor.data[k].ff_param[1]; + dihedraltypes[i].endbonddihedral_cross_term[2] = + ff_endbontor.data[k].ff_param[2]; + dihedraltypes[i].endbonddihedral_cross_term[3] = + ff_endbontor.data[k].ff_param[3]; + dihedraltypes[i].endbonddihedral_cross_term[4] = + ff_endbontor.data[k].ff_param[4]; + dihedraltypes[i].endbonddihedral_cross_term[5] = + ff_endbontor.data[k].ff_param[5]; + } + } + backwards = 0; + k = find_match(4,potential_types,ff_midbontor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_midbontor,&backwards); + } + if (k < 0) { + printf(" Unable to find midbonddihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(18); + } else { + dihedraltypes[i].midbonddihedral_cross_term[0] = + ff_midbontor.data[k].ff_param[0]; + dihedraltypes[i].midbonddihedral_cross_term[1] = + ff_midbontor.data[k].ff_param[1]; + dihedraltypes[i].midbonddihedral_cross_term[2] = + ff_midbontor.data[k].ff_param[2]; + } + + backwards = 0; + k = find_match(4,potential_types,ff_angtor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_angtor,&backwards); + } + if (k < 0) { + printf(" Unable to find angledihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(19); + } else { + if (backwards) { + dihedraltypes[i].angledihedral_cross_term[0] = + ff_angtor.data[k].ff_param[3]; + dihedraltypes[i].angledihedral_cross_term[1] = + ff_angtor.data[k].ff_param[4]; + dihedraltypes[i].angledihedral_cross_term[2] = + ff_angtor.data[k].ff_param[5]; + dihedraltypes[i].angledihedral_cross_term[3] = + ff_angtor.data[k].ff_param[0]; + dihedraltypes[i].angledihedral_cross_term[4] = + ff_angtor.data[k].ff_param[1]; + dihedraltypes[i].angledihedral_cross_term[5] = + ff_angtor.data[k].ff_param[2]; + } + else { + dihedraltypes[i].angledihedral_cross_term[0] = + ff_angtor.data[k].ff_param[0]; + dihedraltypes[i].angledihedral_cross_term[1] = + ff_angtor.data[k].ff_param[1]; + dihedraltypes[i].angledihedral_cross_term[2] = + ff_angtor.data[k].ff_param[2]; + dihedraltypes[i].angledihedral_cross_term[3] = + ff_angtor.data[k].ff_param[3]; + dihedraltypes[i].angledihedral_cross_term[4] = + ff_angtor.data[k].ff_param[4]; + dihedraltypes[i].angledihedral_cross_term[5] = + ff_angtor.data[k].ff_param[5]; + } + } + backwards = 0; + k = find_match(4,potential_types,ff_angangtor,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_angangtor,&backwards); + } + if (k < 0) { + printf(" Unable to find angleangledihedral data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(20); + } else { + dihedraltypes[i].angleangledihedral_cross_term[0] = + ff_angangtor.data[k].ff_param[0]; + } + cp_type = quo_cp(); + if ((cp_type >= 0) && + ((dihedraltypes[i].types[0] == cp_type) || + (dihedraltypes[i].types[1] == cp_type) || + (dihedraltypes[i].types[2] == cp_type) || + (dihedraltypes[i].types[3] == cp_type) )) { + backwards = 0; + k = find_match(4,potential_types,ff_bonbon13,&backwards); + if (k < 0) { + k = find_match(4,equiv_types,ff_bonbon13,&backwards); + } + if (k < 0) { + printf(" Unable to find bond13 data for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + condexit(21); + } else { + dihedraltypes[i].bond13_cross_term[0] = + ff_bonbon13.data[k].ff_param[0]; + } + } + } + } + + if (pflag > 2) { + printf("\n Dihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 6; j++) + printf(" %8.4f",dihedraltypes[i].params[j]); + printf("\n"); + } + + if (forcefield > 1) { + + printf("\n EndBondDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 8; j++) + printf(" %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]); + printf("\n"); + } + printf("\n MidBondDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 4; j++) + printf(" %8.4f",dihedraltypes[i].midbonddihedral_cross_term[j]); + printf("\n"); + } + + printf("\n AngleDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 8; j++) + printf(" %8.4f",dihedraltypes[i].angledihedral_cross_term[j]); + printf("\n"); + } + + printf("\n AngleAngleDihedral Types and Parameters\n"); + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf("%8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]); + printf("\n"); + } + + printf("\n Bond13 Types and Parameters\n"); + + for (i=0; i < no_dihedral_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",dihedraltypes[i].bond13_cross_term[j]); + printf("\n"); + } + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for oop types */ + /* */ + /* This is the most complicated of all the types because the */ + /* the class I oop is actually an improper torsion and does */ + /* not have the permutation symmetry of a well defined oop */ + /* The net result is that if one does not find the current */ + /* atom type ordering in the Forcefield file then one must try each */ + /* of the next permutations (6 in total) and when a match is found */ + /* the program must go back and rearrange the oop type AND the atom */ + /* ordering in the oop lists for those with the current type */ + /* */ + /* The Class II oop types are easier but also tedious since the */ + /* program has to try all permutations of the a c and d atom */ + /* types to find a match. A special routine is used to do this. */ + /* */ + /* Fortunately, there are typically few oop types */ + /* */ + /**********************************************************************/ + + if (forcefield == 1) { + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + + k = find_improper_body_data(potential_types,ff_oop,&rearrange); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + + if (pflag > 2) { + printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_improper_body_data(equiv_types,ff_oop,&rearrange); + } + if (k < 0) { + printf(" Unable to find oop data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(22); + } else { + ooptypes[i].params[0] = ff_oop.data[k].ff_param[0]; + if (ff_oop.data[k].ff_param[2] == 0.0) + ooptypes[i].params[1] = 1.0; + else if (ff_oop.data[k].ff_param[2] == 180.0) + ooptypes[i].params[1] = -1.0; + else { + printf("Non planar phi0 for %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3]); + ooptypes[i].params[1] = 0.0; + } + ooptypes[i].params[2] = ff_oop.data[k].ff_param[1]; + if (rearrange > 0) rearrange_improper(i,rearrange); + } + } + } else { + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 3; j++) + ooptypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + k = find_trigonal_body_data(potential_types,ff_oop); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_trigonal_body_data(equiv_types,ff_oop); + } + if (k < 0) { + printf(" Unable to find oop data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(23); + } else { + for (j=0; j < 2; j++) + ooptypes[i].params[j] = ff_oop.data[k].ff_param[j]; + } + } + } + + if (pflag > 2) { + printf("\n OOP Types and Parameters\n"); + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 4; j++) + printf("%-3s",atomtypes[ooptypes[i].types[j]].potential); + for (j=0; j < 3; j++) + printf(" %8.4f",ooptypes[i].params[j]); + printf("\n"); + } + } + + + /**********************************************************************/ + /* */ + /* Find parameters for angleangle types (Class II only) */ + /* */ + /* This is somewhat complicated in that one set of four types */ + /* a b c d has three angleangle combinations so for each type */ + /* the program needs to find three sets of parameters by */ + /* progressively looking for data for different permutations of */ + /* a c and d */ + /* */ + /**********************************************************************/ + + if (forcefield > 1) { + + for (i=0; i < no_oop_types; i++) { + + for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0; + + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[ooptypes[i].types[j]].potential,5); + + + tabc = get_t0(ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[2]); + + tabd = get_t0(ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[3]); + tcbd = get_t0(ooptypes[i].types[2], + ooptypes[i].types[1], + + ooptypes[i].types[3]); + + ooptypes[i].angleangle_params[3] = tabc; + ooptypes[i].angleangle_params[4] = tcbd; + ooptypes[i].angleangle_params[5] = tabd; + + k = find_angleangle_data(potential_types,ff_angang,kloc); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + k = find_angleangle_data(equiv_types,ff_angang,kloc); + } + } + if (k < 0) { + printf(" Unable to find angleangle data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(24); + } else { + for (j=0; j < 3; j++) { + if (kloc[j] > -1) + ooptypes[i].angleangle_params[j] = ff_angang.data[kloc[j]].ff_param[0]; + } + } + } + + for (i=0; i < no_angleangle_types; i++) { + for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0; + for (j=0; j < 4; j++) + strncpy(potential_types[j], + atomtypes[angleangletypes[i].types[j]].potential,5); + + tabc = get_t0(angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[2]); + tabd = get_t0(angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[3]); + tcbd = get_t0(angleangletypes[i].types[2], + angleangletypes[i].types[1], + angleangletypes[i].types[3]); + + angleangletypes[i].params[3] = tabc; + angleangletypes[i].params[4] = tcbd; + angleangletypes[i].params[5] = tabd; + + k = find_angleangle_data(potential_types,ff_angang,kloc); + if (k < 0) { + get_equivs(5,potential_types,equiv_types); + if (pflag > 2) { + printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n", + potential_types[0],potential_types[1], + potential_types[2],potential_types[3], + equiv_types[0],equiv_types[1], + equiv_types[2],equiv_types[3]); + } + k = find_angleangle_data(equiv_types,ff_angang,kloc); + } + if (k < 0) { + printf(" Unable to find angleangle data for %s %s %s %s\n", + potential_types[0], + potential_types[1],potential_types[2],potential_types[3]); + condexit(25); + } else { + for (j=0; j < 3; j++) { + if (kloc[j] > -1) + angleangletypes[i].params[j] = + ff_angang.data[kloc[j]].ff_param[0]; + } + } + } + if (pflag > 2) { + printf("\n AngleAngle Types and Parameters\n"); + for (i=0; i < no_oop_types; i++) { + for (j=0; j < 4; j++) + printf("%-3s",atomtypes[ooptypes[i].types[j]].potential); + for (j=0; j < 6; j++) + printf(" %8.4f",ooptypes[i].angleangle_params[j]); + printf("\n"); + } + for (i=0; i < no_angleangle_types; i++) { + for (j=0; j < 4; j++) + printf(" %-3s",atomtypes[angleangletypes[i].types[j]].potential); + for (j=0; j < 6; j++) printf(" %8.4f",angleangletypes[i].params[j]); + printf("\n"); + } + } + } +} + +int find_improper_body_data(char types1[][5],struct FrcFieldItem item, + int *rearrange_ptr) +{ + int k,backwards; + char mirror_types[4][5]; + + backwards = 0; + + /* a b c d */ + + *rearrange_ptr = 0; + k = find_match(4,types1,item,&backwards); + if (k >= 0) return k; + + /* a b d c */ + + *rearrange_ptr = 1; + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[1],types1[1],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b a c */ + + *rearrange_ptr = 2; + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b c a */ + + *rearrange_ptr = 3; + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b a d */ + + *rearrange_ptr = 4; + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b d a */ + + *rearrange_ptr = 5; + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + return k; +} + +void rearrange_improper(int ooptype,int rearrange) +{ + int i,j,temp[4]; + + for (i=0; i < 4; i++) temp[i] = ooptypes[ooptype].types[i]; + + switch (rearrange) { + case 1: + ooptypes[ooptype].types[0] = temp[0]; + ooptypes[ooptype].types[2] = temp[3]; + ooptypes[ooptype].types[3] = temp[2]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[2] = temp[3]; + oops[i].members[3] = temp[2]; + } + } + break; + case 2: + ooptypes[ooptype].types[0] = temp[3]; + ooptypes[ooptype].types[2] = temp[0]; + ooptypes[ooptype].types[3] = temp[2]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[3]; + oops[i].members[2] = temp[0]; + oops[i].members[3] = temp[2]; + } + } + break; + case 3: + ooptypes[ooptype].types[0] = temp[3]; + ooptypes[ooptype].types[2] = temp[2]; + ooptypes[ooptype].types[3] = temp[0]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[3]; + oops[i].members[2] = temp[2]; + oops[i].members[3] = temp[0]; + } + } + break; + case 4: + ooptypes[ooptype].types[0] = temp[2]; + ooptypes[ooptype].types[2] = temp[0]; + ooptypes[ooptype].types[3] = temp[3]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[2]; + oops[i].members[2] = temp[0]; + oops[i].members[3] = temp[3]; + } + } + break; + case 5: + ooptypes[ooptype].types[0] = temp[2]; + ooptypes[ooptype].types[2] = temp[3]; + ooptypes[ooptype].types[3] = temp[0]; + for (i=0; i < total_no_oops; i++) { + if (oops[i].type == ooptype) { + for (j=0; j < 4; j++) temp[j] = oops[i].members[j]; + oops[i].members[0] = temp[2]; + oops[i].members[2] = temp[3]; + oops[i].members[3] = temp[0]; + } + } + break; + default: + break; + } +} + +int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item) +{ + int k,backwards; + char mirror_types[4][5]; + + backwards = -1; + + /* a b c d */ + + k = find_match(4,types1,item,&backwards); + if (k >= 0) return k; + + /* a b d c */ + + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[1],types1[1],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b a c */ + + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* d b c a */ + + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + /* c b a d */ + + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + if (k >= 0) return k; + + /* c b d a */ + + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + return k; +} + +int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3]) +{ + int k,backwards = -1; + char mirror_types[4][5]; + + strncpy(mirror_types[1],types1[1],5); + + /* go for first parameter a b c d or d b c a */ + + k = find_match(4,types1,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[0] = k; + + /* go for second parameter d b a c or c b a d */ + + strncpy(mirror_types[0],types1[3],5); + strncpy(mirror_types[2],types1[0],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[3],types1[3],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[1] = k; + + /* go for third parameter a b d c or c b d a */ + + strncpy(mirror_types[0],types1[0],5); + strncpy(mirror_types[2],types1[3],5); + strncpy(mirror_types[3],types1[2],5); + k = find_match(4,mirror_types,item,&backwards); + if (k < 0) { + strncpy(mirror_types[0],types1[2],5); + strncpy(mirror_types[3],types1[0],5); + k = find_match(4,mirror_types,item,&backwards); + } + kloc[2] = k; + k = 0; + if ((kloc[0] < 0) && (kloc[1] < 0) && (kloc[2] < 0)) k = -1; + return k; +} + +int find_match(int n, char types1[][5],struct FrcFieldItem item,int + *backwards_ptr) +{ + int k,match; + + match = 0; + k=0; + + /* Try for an exact match (no wildcards) first */ + + while (!match && (k < item.entries)) { + if (match_types(n, 0,types1,item.data[k].ff_types,backwards_ptr) == 1) + match = 1; + else + k++; + } + + /* Try again - allow wildcard matching */ + + if (!match) { + k=0; + while (!match && (k < item.entries)) { + if (match_types(n,1,types1,item.data[k].ff_types,backwards_ptr) == 1) + match = 1; + else + k++; + } + } + if (match) return k; + else return -1; +} + +int match_types(int n,int wildcard,char types1[][5],char types2[][5], + int *backwards_ptr) +{ + int k,match; + + /* Routine to match short arrays of characters strings which contain + atom potential types. The arrays range from 1 to 4 (VDW or equivalences, + bond, angle, dihedrals or oops). There are potentially four ways the + arrays can match: exact match (forwards), exact match when one array is + run backwards (backwards), forwards with wildcard character match allowed + (forwards *) and finally backwards with wildcard character match + (backwards *). If the variable, backwards (pointed by backwards_ptr) + is -1, then the backwards options are not to be used (such when + matching oop types) + */ + + + if (wildcard == 0) { + + /* forwards */ + + k=0; + match = 1; + while (match && (k < n)) { + if (strncmp(types1[k],types2[k],5) == 0) + k++; + else + match = 0; + } + } + else { + + /* forwards * */ + + k=0; + + match = 1; + while (match && (k < n)) { + if ((strncmp(types1[k],types2[k],5) == 0) || + (types2[k][0] == '*')) + k++; + else + match = 0; + } + } + + if (match) { + *backwards_ptr = 0; + return 1; + } + if ((n < 2) || (*backwards_ptr == -1)) return 0; + + if (wildcard == 0) { + + /* backwards */ + + k=0; + match = 1; + while (match && (k < n)) { + if (strncmp(types1[n-k-1],types2[k],5) == 0) + k++; + else + match = 0; + } + } + else { + + /* backwards * */ + + k=0; + match = 1; + while (match && (k < n)) { + if ((strncmp(types1[n-k-1],types2[k],5) == 0) || + (types2[k][0] == '*') ) + k++; + else + match = 0; + } + } + + if (match) { + *backwards_ptr = 1; + return 1; + } + else return 0; +} + +double get_r0(int typei,int typej) +{ + int k,match; + double r; + + k=0; + match=0; + r = 0.0; + + while (!match && (k < no_bond_types)) { + if (((typei == bondtypes[k].types[0]) && + (typej == bondtypes[k].types[1])) || + ((typej == bondtypes[k].types[0]) && + (typei == bondtypes[k].types[1])) ) { + r = bondtypes[k].params[0]; + match = 1; + } + else + k++; + } + + if (match == 0) + printf("Unable to find r0 for types %d %d\n",typei,typej); + return r; +} + +double get_t0(int typei,int typej,int typek) +{ + int k,match; + double theta; + + k=0; + match=0; + theta = 0.0; + + while (!match && (k < no_angle_types)) { + if (((typei == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typek == angletypes[k].types[2])) || + ((typek == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typei == angletypes[k].types[2])) ) { + theta = angletypes[k].params[0]; + match = 1; + } + else + k++; + } + + if (match == 0) + printf(" Unable to find t0 for types %d %d %d\n", + typei,typej,typek); + return theta; +} + +int quo_cp() +{ + char cp[] = "cp "; + int i,type,found; + + i = 0; + type = -1; + found = 0; + + while (!found && (i < no_atom_types)) { + if (strncmp(atomtypes[i].potential,cp,2) == 0) { + found = 1; + type = i; + } + else + i++; + } + + return type; +} + +void get_equivs(int ic,char potential_types[][5],char equiv_types[][5]) +{ + int i,k; + switch (ic) { + case 1: + k = find_equiv_type(potential_types[0]); + if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5); + break; + + case 2: + for (i=0; i < 2; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5); + } + break; + case 3: + for (i=0; i < 3; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5); + } + break; + case 4: + for (i=0; i < 4; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5); + } + break; + + case 5: + for (i=0; i < 4; i++) { + k = find_equiv_type(potential_types[i]); + if (k > -1) + /* XXX: this leads to an out-of-bounds access. + the change below does not seem to make a difference. + strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5); */ + strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5); + } + break; + default: + break; + } + return; +} + +int find_equiv_type(char potential_type[5]) +{ + int j,k,match; + + j = -1; + k = 0; + match = 0; + + while (!match && (k < equivalence.entries)) { + if (strncmp(potential_type, + equivalence.data[k].ff_types[0],5) == 0) { + match = 1; + j = k; + } else { + k++; + } + } + if (j < 0) + printf(" Unable to find equivalent type for %s\n",potential_type); + return j; +} diff --git a/tools/msi2lmp/src/InitializeItems.c b/tools/msi2lmp/src/InitializeItems.c new file mode 100644 index 0000000000..f4298b3de8 --- /dev/null +++ b/tools/msi2lmp/src/InitializeItems.c @@ -0,0 +1,122 @@ +/* +* This function fills in the keyword field, the number of members for each +* item and the number of parameters for each item +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +void InitializeItems(void) +{ + /* ATOM TYPES */ + strcpy(ff_atomtypes.keyword,"#atom_types"); + ff_atomtypes.number_of_members = 1; + ff_atomtypes.number_of_parameters = 1; + + /* EQUIVALENCE */ + + strcpy(equivalence.keyword,"#equivalence"); + equivalence.number_of_members = 6; + equivalence.number_of_parameters = 0; + + /* NON-BOND */ + strcpy(ff_vdw.keyword,"#nonbond"); + ff_vdw.number_of_members = 1; + ff_vdw.number_of_parameters = 2; + + /* BOND */ + ff_bond.number_of_members = 2; + if (forcefield == 1) { + strcpy(ff_bond.keyword,"#quadratic_bond"); + ff_bond.number_of_parameters = 2; + } else { + strcpy(ff_bond.keyword,"#quartic_bond"); + ff_bond.number_of_parameters = 4; + } + + /* ANGLE */ + + ff_ang.number_of_members = 3; + if (forcefield ==1) { + strcpy(ff_ang.keyword,"#quadratic_angle"); + ff_ang.number_of_parameters = 2; + } else { + strcpy(ff_ang.keyword,"#quartic_angle"); + ff_ang.number_of_parameters = 4; + } + + /* TORSION */ + + ff_tor.number_of_members = 4; + if (forcefield == 1) { + strcpy(ff_tor.keyword,"#torsion_1"); + ff_tor.number_of_parameters = 3; + } else { + strcpy(ff_tor.keyword,"#torsion_3"); + ff_tor.number_of_parameters = 6; + } + + /* OOP */ + + ff_oop.number_of_members = 4; + if (forcefield == 1) { + strcpy(ff_oop.keyword,"#out_of_plane"); + ff_oop.number_of_parameters = 3; + } else { + strcpy(ff_oop.keyword,"#wilson_out_of_plane"); + ff_oop.number_of_parameters = 2; + } + + if (forcefield == 1) return; /* Do not try to read cross terms for Class I forcefield */ + + /* BOND-BOND */ + + strcpy(ff_bonbon.keyword,"#bond-bond"); + ff_bonbon.number_of_members = 3; + ff_bonbon.number_of_parameters = 1; + + /* BOND-ANGLE */ + + strcpy(ff_bonang.keyword,"#bond-angle"); + ff_bonang.number_of_members = 3; + ff_bonang.number_of_parameters = 2; + + /* ANGLE-TORSION */ + + strcpy(ff_angtor.keyword,"#angle-torsion_3"); + ff_angtor.number_of_members = 4; + ff_angtor.number_of_parameters = 6; + + /* ANGLE-ANGLE-TORSION */ + + strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1"); + ff_angangtor.number_of_members = 4; + ff_angangtor.number_of_parameters = 1; + + /* END-BOND-TORSION */ + + strcpy(ff_endbontor.keyword,"#end_bond-torsion_3"); + ff_endbontor.number_of_members = 4; + ff_endbontor.number_of_parameters = 6; + + /* MID-BOND-TORSION */ + + strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3"); + ff_midbontor.number_of_members = 4; + ff_midbontor.number_of_parameters = 3; + + /* ANGLE-ANGLE */ + + strcpy(ff_angang.keyword,"#angle-angle"); + ff_angang.number_of_members = 4; + ff_angang.number_of_parameters = 1; + + /* BOND-BOND-1-3 */ + + strcpy(ff_bonbon13.keyword,"#bond-bond_1_3"); + ff_bonbon13.number_of_members = 4; + ff_bonbon13.number_of_parameters = 1; +} diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c new file mode 100644 index 0000000000..8f433604e3 --- /dev/null +++ b/tools/msi2lmp/src/MakeLists.c @@ -0,0 +1,785 @@ + +#include "msi2lmp.h" + +#include +#include + +static int count_bonds(); +static int count_angles(); +static int count_dihedrals(); +static int count_oops(); +static int count_angle_angles(); + +static void build_bonds_list(); +static void build_angles_list(); +static void build_dihedrals_list(); +static void build_oops_list(); +static void build_angleangles_list(); + +static void build_atomtypes_list(); +static void build_bondtypes_list(); +static void build_angletypes_list(); +static void build_dihedraltypes_list(); +static void build_ooptypes_list(); +static void build_angleangletypes_list(); + +static void swap_ints(int *,int *); +static void bubble_sort(int, int *, int *); + +void MakeLists() +{ + + total_no_bonds = count_bonds(); + total_no_angles = count_angles(); + total_no_dihedrals = count_dihedrals(); + total_no_oops = count_oops(); + total_no_angle_angles = count_angle_angles(); + + + atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES, + sizeof(struct AtomTypeList)); + if (atomtypes == NULL) { + fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n"); + exit(1); + } + + build_atomtypes_list(); + + + if (total_no_bonds > 0) { + bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList)); + if (bonds == NULL) { + fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n"); + exit(1); + } + + build_bonds_list(); + + bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES, + sizeof(struct BondTypeList)); + if (bondtypes == NULL) { + fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n"); + exit(1); + } + + build_bondtypes_list(); + } + + if (total_no_angles > 0) { + angles = (struct AngleList *)calloc(total_no_angles, + sizeof(struct AngleList)); + if (angles == NULL) { + fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n"); + exit(1); + } + + build_angles_list(); + + angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES, + sizeof(struct AngleTypeList)); + if (angletypes == NULL) { + fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n"); + exit(1); + } + + build_angletypes_list(); + } + + if (total_no_dihedrals > 0) { + + dihedrals = (struct DihedralList *)calloc(total_no_dihedrals, + sizeof(struct DihedralList)); + if (dihedrals == NULL) { + fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n"); + exit(1); + } + + build_dihedrals_list(); + + dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES, + sizeof(struct DihedralTypeList)); + if (dihedraltypes == NULL) { + fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n"); + exit(1); + } + + build_dihedraltypes_list(); + } + + if (total_no_oops > 0) { + oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList)); + if (oops == NULL) { + fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n"); + exit(1); + } + build_oops_list(); + + ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES, + sizeof(struct OOPTypeList)); + if (ooptypes == NULL) { + fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n"); + exit(1); + } + + build_ooptypes_list(); + } + + if ((forcefield > 1) & (total_no_angle_angles > 0)) { + + angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles, + sizeof(struct AngleAngleList)); + if (angleangles == NULL) { + fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n"); + exit(1); + } + build_angleangles_list(); + + angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES, + sizeof(struct AngleAngleTypeList)); + if (angleangletypes == NULL) { + fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n"); + exit(1); + } + build_angleangletypes_list(); + } + + + if (pflag > 2) { + int i; + fprintf(stderr,"Atom Types\n N Potential\n"); + for (i=0; i < no_atom_types; i++) { + fprintf(stderr," %d %s\n",i,atomtypes[i].potential); + } + + fprintf(stderr,"Atoms\n"); + for (i=0; i < total_no_atoms; i++) { + fprintf(stderr,"Atom %3d %2d %-5s %7.4f %9.6f %9.6f %9.6f\n", + i,atoms[i].type,atoms[i].potential,atoms[i].q, + atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]); + } + + if (total_no_bonds > 0) { + fprintf(stderr,"Bond Types\n"); + for (i=0; i < no_bond_types; i++) { + fprintf(stderr," %d %d %d %-s %-s\n",i,bondtypes[i].types[0], + bondtypes[i].types[1], + atomtypes[bondtypes[i].types[0]].potential, + atomtypes[bondtypes[i].types[1]].potential); + } + + fprintf(stderr,"Bonds\n N Type I J\n"); + for (i=0; i < total_no_bonds; i++) { + fprintf(stderr," %d %d %d %d\n",i,bonds[i].type, + bonds[i].members[0], + bonds[i].members[1]); + } + } + + if (total_no_angles > 0) { + fprintf(stderr,"Angle Types\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(stderr," %d %d %d %d %-s %-s %-s\n",i,angletypes[i].types[0], + angletypes[i].types[1],angletypes[i].types[2], + atomtypes[angletypes[i].types[0]].potential, + atomtypes[angletypes[i].types[1]].potential, + atomtypes[angletypes[i].types[2]].potential); + } + + fprintf(stderr,"Angles\n N Type I J K\n"); + for (i=0; i < total_no_angles; i++) { + fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type, + angles[i].members[0], + angles[i].members[1], + angles[i].members[2]); + } + } + + if (total_no_dihedrals > 0) { + fprintf(stderr,"Dihedral Types\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + dihedraltypes[i].types[0], + dihedraltypes[i].types[1], + dihedraltypes[i].types[2], + dihedraltypes[i].types[3], + atomtypes[dihedraltypes[i].types[0]].potential, + atomtypes[dihedraltypes[i].types[1]].potential, + atomtypes[dihedraltypes[i].types[2]].potential, + atomtypes[dihedraltypes[i].types[3]].potential); + } + + fprintf(stderr,"Dihedrals\n N Type I J K L\n"); + for (i=0; i < total_no_dihedrals; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type, + dihedrals[i].members[0], + dihedrals[i].members[1], + dihedrals[i].members[2], + dihedrals[i].members[3]); + } + } + + if (total_no_oops > 0) { + fprintf(stderr,"Oop Types\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + ooptypes[i].types[0], + ooptypes[i].types[1], + ooptypes[i].types[2], + ooptypes[i].types[3], + atomtypes[ooptypes[i].types[0]].potential, + atomtypes[ooptypes[i].types[1]].potential, + atomtypes[ooptypes[i].types[2]].potential, + atomtypes[ooptypes[i].types[3]].potential); + } + + fprintf(stderr,"Oops\n N Type I J K L\n"); + for (i=0; i < total_no_oops; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type, + oops[i].members[0], + oops[i].members[1], + oops[i].members[2], + oops[i].members[3]); + } + } + + if ((forcefield > 1) & (total_no_angle_angles > 0)) { + + fprintf(stderr,"Angleangle Types\n"); + for (i=0; i < no_angleangle_types; i++) { + fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i, + angleangletypes[i].types[0], + angleangletypes[i].types[1], + angleangletypes[i].types[2], + angleangletypes[i].types[3], + atomtypes[angleangletypes[i].types[0]].potential, + atomtypes[angleangletypes[i].types[1]].potential, + atomtypes[angleangletypes[i].types[2]].potential, + atomtypes[angleangletypes[i].types[3]].potential); + } + fprintf(stderr,"AngleAngles\n N Type I J K L\n"); + for (i=0; i < total_no_angle_angles; i++) { + fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type, + angleangles[i].members[0], + angleangles[i].members[1], + angleangles[i].members[2], + angleangles[i].members[3]); + } + } + } + + if (pflag > 1) { + fprintf(stderr,"\n"); + fprintf(stderr," Number of bonds, types = %7d %3d\n", + total_no_bonds,no_bond_types); + fprintf(stderr," Number of angles, types = %7d %3d\n", + total_no_angles, no_angle_types); + fprintf(stderr," Number of dihedrals, types = %7d %3d\n", + total_no_dihedrals, no_dihedral_types); + fprintf(stderr," Number of out-of-planes, types = %7d %3d\n", + total_no_oops, no_oop_types); + if (forcefield ==2) + fprintf(stderr," Number of Angle Angle Terms, types = %7d %3d\n", + total_no_angle_angles, no_angleangle_types); + } +} + +int count_bonds() +{ + int i,j,n; + + for (n=0,i=0; i < total_no_atoms; i++) { + for (j=0; j < atoms[i].no_connect; j++) { + if (i < atoms[i].conn_no[j]) n++; + } + } + return n; +} + +void build_bonds_list() +{ + int i,j,n; + + for (n=0,i=0; i < total_no_atoms; i++) { + for (j=0; j < atoms[i].no_connect; j++) { + if (i < atoms[i].conn_no[j]) { + bonds[n ].type = 0; + bonds[n ].members[0] = i; + bonds[n++].members[1] = atoms[i].conn_no[j]; + } + } + } + return; +} + +int count_angles() +{ + int i,j,k,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (i=0; i < atoms[j].no_connect-1; i++) { + for (k=i+1; k < atoms[j].no_connect; k++) { + n++; + } + } + } + } + return n; +} + +void build_angles_list() +{ + int i,j,k,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (i=0; i < atoms[j].no_connect-1; i++) { + for (k=i+1; k < atoms[j].no_connect; k++) { + angles[n ].type = 0; + angles[n ].members[0] = atoms[j].conn_no[i]; + angles[n ].members[1] = j; + angles[n++].members[2] = atoms[j].conn_no[k]; + } + } + } + } + return; +} + +int count_dihedrals() +{ + int i,j,k,l,n; + int ii,kk,ll; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (kk=0; kk < atoms[j].no_connect; kk++) { + k = atoms[j].conn_no[kk]; + if (atoms[k].no_connect > 1) { + if (j < k) { + for (ii=0; ii < atoms[j].no_connect; ii++) { + i = atoms[j].conn_no[ii]; + if (i != k) { + for (ll=0; ll < atoms[k].no_connect; ll++) { + l = atoms[k].conn_no[ll]; + if (l != j) n++; + } + } + } + } + } + } + } + } + return n; +} + +void build_dihedrals_list() +{ + int i,j,k,l,n; + int ii,kk,ll; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect > 1) { + for (kk=0; kk < atoms[j].no_connect; kk++) { + k = atoms[j].conn_no[kk]; + if (atoms[k].no_connect > 1) { + if (j < k) { + for (ii=0; ii < atoms[j].no_connect; ii++) { + i = atoms[j].conn_no[ii]; + if (i != k) { + for (ll=0; ll < atoms[k].no_connect; ll++) { + l = atoms[k].conn_no[ll]; + if (l != j) { + dihedrals[n ].type = 0; + dihedrals[n ].members[0] = i; + dihedrals[n ].members[1] = j; + dihedrals[n ].members[2] = k; + dihedrals[n++].members[3] = l; + } + } + } + } + } + } + } + } + } + return; +} + +int +count_oops() +{ + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + if (atoms[j].no_connect == 3) n++; + } + return n; +} + +void build_oops_list() +{ + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + + if (atoms[j].no_connect == 3) { + oops[n ].type = 0; + oops[n ].members[0] = atoms[j].conn_no[0]; + oops[n ].members[1] = j; + oops[n ].members[2] = atoms[j].conn_no[1]; + oops[n++].members[3] = atoms[j].conn_no[2]; + } + } + return; +} + +int count_angle_angles() +{ + int num_triples[10] = {0,0,0,4,10,20,35,56,84,120}; + int j,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + n += num_triples[atoms[j].no_connect-1]; + } + return n; +} + +void build_angleangles_list() +{ + int i,j,k,l,nc,n; + + for (n=0,j=0; j < total_no_atoms; j++) { + nc = atoms[j].no_connect; + if (nc > 3) { + for (i=0; i < nc-2; i++) { + for (k=i+1; k < nc-1; k++) { + for (l=k+1; l < nc; l++) { + angleangles[n].type = 0; + angleangles[n ].members[0] = atoms[j].conn_no[i]; + angleangles[n ].members[1] = j; + angleangles[n ].members[2] = atoms[j].conn_no[k]; + angleangles[n++].members[3] = atoms[j].conn_no[l]; + } + } + } + } + } + return; +} + + +void build_atomtypes_list() +{ + int j,k,n,match,atom_type=0; + + strncpy(atomtypes[0].potential,atoms[0].potential,5); + atoms[0].type = 0; + + atomtypes[0].no_connect = atoms[0].no_connect; + + for (n=1,j=1; j < total_no_atoms; j++) { + match = 0; + k = 0; + while (!match && (k < n)) { + if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) { + match = 1; + atom_type = k; + if (atomtypes[k].no_connect != atoms[j].no_connect) { + if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j, + atomtypes[k].potential); + } + } + else + k++; + } + if (match == 0) { + atom_type = n; + atomtypes[n].no_connect = atoms[j].no_connect; + strncpy(atomtypes[n++].potential,atoms[j].potential,5); + } + if (n >= MAX_ATOM_TYPES) { + fprintf(stderr,"Too many atom types (> 100) - error\n"); + exit(1); + } + atoms[j].type = atom_type; + } + no_atom_types = n; + return; +} + +void build_bondtypes_list() { + int j,k,n,match,bond_type=0; + int typei,typej; + + for (n=0,j=0; j < total_no_bonds; j++) { + typei = atoms[bonds[j].members[0]].type; + typej = atoms[bonds[j].members[1]].type; + if (typej < typei) { + swap_ints(&typei,&typej); + swap_ints(&bonds[j].members[0],&bonds[j].members[1]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == bondtypes[k].types[0]) && + (typej == bondtypes[k].types[1])) { + match = 1; + bond_type = k; + } + else + k++; + } + if (match == 0) { + bond_type = n; + bondtypes[n ].types[0] = typei; + bondtypes[n++].types[1] = typej; + } + if (n >= MAX_BOND_TYPES) { + fprintf(stderr,"Too many bond types (> 200) - error\n"); + exit(1); + } + + bonds[j].type = bond_type; + } + no_bond_types = n; + return; +} + +void build_angletypes_list() +{ + int j,k,n,match,angle_type=0; + int typei,typej,typek; + + for (n=0,j=0; j < total_no_angles; j++) { + typei = atoms[angles[j].members[0]].type; + typej = atoms[angles[j].members[1]].type; + typek = atoms[angles[j].members[2]].type; + if (typek < typei) { + swap_ints(&typei,&typek); + swap_ints(&angles[j].members[0],&angles[j].members[2]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == angletypes[k].types[0]) && + (typej == angletypes[k].types[1]) && + (typek == angletypes[k].types[2])) { + match = 1; + angle_type = k; + } + else + k++; + } + if (match == 0) { + angle_type = n; + angletypes[n ].types[0] = typei; + angletypes[n ].types[1] = typej; + angletypes[n++].types[2] = typek; + } + if (n >= MAX_ANGLE_TYPES) { + fprintf(stderr,"Too many angle types (> 300) - error\n"); + exit(1); + } + angles[j].type = angle_type; + } + no_angle_types = n; + return; +} + +void build_dihedraltypes_list() +{ + int j,k,n,match,dihedral_type=0; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_dihedrals; j++) { + typei = atoms[dihedrals[j].members[0]].type; + typej = atoms[dihedrals[j].members[1]].type; + typek = atoms[dihedrals[j].members[2]].type; + typel = atoms[dihedrals[j].members[3]].type; + if ((typek < typej) || ((typej == typek) && (typel < typei))) { + swap_ints(&typej,&typek); + swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]); + swap_ints(&typei,&typel); + swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]); + } + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == dihedraltypes[k].types[0]) && + (typej == dihedraltypes[k].types[1]) && + (typek == dihedraltypes[k].types[2]) && + (typel == dihedraltypes[k].types[3])) { + match = 1; + dihedral_type = k; + } + else + k++; + } + if (match == 0) { + dihedral_type = n; + dihedraltypes[n ].types[0] = typei; + dihedraltypes[n ].types[1] = typej; + dihedraltypes[n ].types[2] = typek; + dihedraltypes[n++].types[3] = typel; + } + if (n >= MAX_DIHEDRAL_TYPES) { + fprintf(stderr,"Too many dihedral types (> 400) - error\n"); + exit(1); + } + dihedrals[j].type = dihedral_type; + } + no_dihedral_types = n; + return; +} + +void build_ooptypes_list() +{ + int j,k,n,match,oop_type=0; + int temp_types[3],temp_pos[3]; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_oops; j++) { + typei = atoms[oops[j].members[0]].type; + typej = atoms[oops[j].members[1]].type; + typek = atoms[oops[j].members[2]].type; + typel = atoms[oops[j].members[3]].type; + temp_types[0] = typei; + temp_types[1] = typek; + temp_types[2] = typel; + + bubble_sort(3,temp_types,temp_pos); + + typei = temp_types[0]; + typek = temp_types[1]; + typel = temp_types[2]; + temp_types[0] = oops[j].members[0]; + temp_types[1] = oops[j].members[2]; + temp_types[2] = oops[j].members[3]; + oops[j].members[0] = temp_types[temp_pos[0]]; + oops[j].members[2] = temp_types[temp_pos[1]]; + oops[j].members[3] = temp_types[temp_pos[2]]; + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == ooptypes[k].types[0]) && + (typej == ooptypes[k].types[1]) && + (typek == ooptypes[k].types[2]) && + (typel == ooptypes[k].types[3])) { + match = 1; + oop_type = k; + } + else + k++; + } + if (match == 0) { + + oop_type = n; + ooptypes[n ].types[0] = typei; + ooptypes[n ].types[1] = typej; + ooptypes[n ].types[2] = typek; + ooptypes[n++].types[3] = typel; + } + if (n >= MAX_OOP_TYPES) { + fprintf(stderr,"Too many oop types (> 400) - error\n"); + exit(1); + } + oops[j].type = oop_type; + } + no_oop_types = n; + return; +} + +void build_angleangletypes_list() +{ + int j,k,n,match,angleangle_type=0; + int temp_types[3],temp_pos[3]; + int typei,typej,typek,typel; + + for (n=0,j=0; j < total_no_angle_angles; j++) { + + typei = atoms[angleangles[j].members[0]].type; + typej = atoms[angleangles[j].members[1]].type; + typek = atoms[angleangles[j].members[2]].type; + typel = atoms[angleangles[j].members[3]].type; + + temp_types[0] = typei; + temp_types[1] = typek; + temp_types[2] = typel; + + bubble_sort(3,temp_types,temp_pos); + + typei = temp_types[0]; + typek = temp_types[1]; + typel = temp_types[2]; + + temp_types[0] = angleangles[j].members[0]; + temp_types[1] = angleangles[j].members[2]; + temp_types[2] = angleangles[j].members[3]; + + angleangles[j].members[0] = temp_types[temp_pos[0]]; + angleangles[j].members[2] = temp_types[temp_pos[1]]; + angleangles[j].members[3] = temp_types[temp_pos[2]]; + + match = 0; + k = 0; + while (!match && (k < n)) { + if ((typei == angleangletypes[k].types[0]) && + (typej == angleangletypes[k].types[1]) && + (typek == angleangletypes[k].types[2]) && + (typel == angleangletypes[k].types[3])) { + match = 1; + angleangle_type = k; + } + else + k++; + } + if (match == 0) { + angleangle_type = n; + angleangletypes[n ].types[0] = typei; + angleangletypes[n ].types[1] = typej; + angleangletypes[n ].types[2] = typek; + angleangletypes[n++].types[3] = typel; + } + + if (n >= MAX_ANGLEANGLE_TYPES) { + fprintf(stderr,"Too many angleangle types (> 400) - error\n"); + exit(1); + } + angleangles[j].type = angleangle_type; + } + no_angleangle_types = n; + return; +} + +void swap_ints(int *i, int *j) +{ + int temp; + + temp = *i; + *i = *j; + *j = temp; + + return; +} + +void bubble_sort(int n, int *val, int *pos) +{ + int i,j; + + for (i=0; i < n; i++) pos[i] = i; + for (i=0; i < n-1; i++) { + for (j=1; j < n; j++) { + if (val[j] < val[i]) { + swap_ints(&val[i],&val[j]); + swap_ints(&pos[i],&pos[j]); + } + } + } +} diff --git a/tools/msi2lmp/src/Makefile b/tools/msi2lmp/src/Makefile new file mode 100644 index 0000000000..bd12849f35 --- /dev/null +++ b/tools/msi2lmp/src/Makefile @@ -0,0 +1,46 @@ + +TARGET = msi2lmp.exe + +SRCS = msi2lmp.c \ + ReadCarFile.c \ + ReadMdfFile.c \ + MakeLists.c \ + ReadFrcFile.c \ + InitializeItems.c \ + SearchAndFill.c \ + GetParameters.c \ + CheckLists.c \ + WriteDataFile05.c \ + WriteDataFile01.c + +OBJS = $(SRCS:.c=.o) + +HEADERS = msi2lmp.h Forcefield.h + +CC = gcc +CFLAGS = -O -Wall -W -g +FRCFILE = cvff.frc +FRCFILE2 = cff91.frc +README = README +MKFILE = Makefile + +$(TARGET) : $(OBJS) + $(CC) $(CFLAGS) -o $(TARGET) $(OBJS) -lm + +.c.o: + $(CC) $(CFLAGS) -c $< +clean: + rm -f $(OBJS) $(TARGET) + +# dependencies +CheckLists.o: CheckLists.c msi2lmp.h +GetParameters.o: GetParameters.c msi2lmp.h Forcefield.h +InitializeItems.o: InitializeItems.c msi2lmp.h Forcefield.h +MakeLists.o: MakeLists.c msi2lmp.h +msi2lmp.o: msi2lmp.c msi2lmp.h +ReadCarFile.o: ReadCarFile.c msi2lmp.h +ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h +ReadMdfFile.o: ReadMdfFile.c msi2lmp.h +SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h +WriteDataFile01.o: WriteDataFile01.c msi2lmp.h Forcefield.h +WriteDataFile05.o: WriteDataFile05.c msi2lmp.h Forcefield.h diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c new file mode 100644 index 0000000000..5edb407d47 --- /dev/null +++ b/tools/msi2lmp/src/ReadCarFile.c @@ -0,0 +1,214 @@ +/* +* This function opens the .car file and extracts coordinate information +* into the atoms Atom structure +*/ + +#include "msi2lmp.h" + +#include +#include +#include + +void ReadCarFile(void) +{ + char line[MAX_LINE_LENGTH]; /* Stores lines as they are read in */ + int k,m,n; /* counters */ + int skip; /* lines to skip at beginning of file */ + double lowest, highest; /* temp coordinate finding variables */ + double total_q; + double sq_c; + double cos_alpha; // Added by SLTM Sept 13, 2010 + double cos_gamma; + double sin_gamma; + double cos_beta; + double sin_beta; + double A, B, C; + + /* Open .car file for reading */ + + sprintf(line,"%s.car",rootname); + if (pflag > 0) printf(" Reading car file: %s\n",line); + if( (CarF = fopen(line,"r")) == NULL ) { + printf("Cannot open %s\n",line); + exit(33); + } + + /* Determine Number of molecules & atoms */ + + rewind(CarF); + no_molecules = -1; /* Set to -1 because counter will be incremented an + extra time at the end of the file */ + + fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */ + + /* Check for periodicity, if present, read cell constants */ + + if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) { + periodic = 1; + skip = 5; /* Data starts 5 lines from beginning of file */ + fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */ + fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */ + fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s", + &pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]); + + // Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM + if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) { + TriclinicFlag = 1; + } else TriclinicFlag = 0; + } else { + periodic = 0; + skip = 4; + if (pflag > 1) { + printf(" %s is not a periodic system\n", rootname); + printf(" Assigning cell parameters based on coordinates\n"); + } + fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */ + fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */ + } + + /* First pass through file -- Count molecules */ + + while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL ) + if( strncmp(line,"end",3) == 0 ) + no_molecules++; + + /* Allocate space to keep track of the number of atoms within a molecule */ + + no_atoms = (int *) calloc(no_molecules,sizeof(int)); + if ( no_atoms == NULL ) { + printf("Could not allocate memory for no_atoms\n"); + exit(32); + } + + /* Second pass through file -- Count atoms */ + + rewind(CarF); + for(n=0; n < skip; n++) /* Skip beginning lines */ + fgets(line,MAX_LINE_LENGTH,CarF); + + for(n=0; n < no_molecules; n++) + while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) ) + no_atoms[n]++; + + for( total_no_atoms=0, n=0; n < no_molecules; n++ ) + total_no_atoms += no_atoms[n]; + + molecule = (struct MoleculeList *) calloc(no_molecules, + sizeof(struct MoleculeList)); + if (molecule == NULL) { + printf("Unable to allocate memory for molecule structure\n"); + exit(32); + } + molecule[0].start = 0; + molecule[0].end = no_atoms[0]; + for (n=1; n < no_molecules; n++) { + molecule[n].start = molecule[n-1].end; + molecule[n].end = molecule[n].start + no_atoms[n]; + } + + /* Allocate space for atoms Atom structures */ + + atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom)); + if( atoms == NULL ) { + printf("Could not allocate memory for AtomList\n"); + exit(32); + } + + /* Third pass through file -- Read+Parse Car File */ + + rewind(CarF); + for(n=0; n < skip; n++) + fgets(line,MAX_LINE_LENGTH,CarF); + + for(m=0; m < no_molecules; m++) { + for(k=molecule[m].start; k < + molecule[m].end; k++) { + + atoms[k].molecule = m; + atoms[k].no = k; + + fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %f", + atoms[k].name, + &(atoms[k].x[0]), + &(atoms[k].x[1]), + &(atoms[k].x[2]), + &(atoms[k].molecule), + atoms[k].potential, + atoms[k].element, + &(atoms[k].q)); + } + fgets(line,MAX_LINE_LENGTH,CarF); + fgets(line,MAX_LINE_LENGTH,CarF); + + } /* End m (molecule) loop */ + + for (total_q=0.0,k=0; k < total_no_atoms; k++) + total_q += atoms[k].q; + + if (pflag > 1) { + printf(" There are %d atoms in %d molecules in this file\n", + total_no_atoms,no_molecules); + printf(" The total charge in the system is %7.3f.\n\n",total_q); + } + + /* Search coordinates to find lowest and highest for x, y, and z */ + + if (periodic == 0) { + // Added if/else statment STLM Oct 5 2010 + if (TriclinicFlag == 0) { + for ( k = 0; k < 3; k++) { + lowest = atoms[0].x[k]; + highest = atoms[0].x[k]; + + for ( m = 1; m < total_no_atoms; m++) { + if (atoms[m].x[k] < lowest) lowest = atoms[m].x[k]; + if (atoms[m].x[k] > highest) highest = atoms[m].x[k]; + } + pbc[k] = lowest; + pbc[k+3] = highest; + } + } else { + printf("This tool only works for periodic systems with triclinic boxes"); + exit(32); + } + + } else { + // Modified lines 176 - 201 Oct 5th 2010 + if (TriclinicFlag == 0) { + for (k=0; k < 3; k++) { + pbc[k+3] = pbc[k]; + pbc[k] = 0.0; + } + } else { + sq_c = pbc[2]*pbc[2]; + cos_alpha = cos(pbc[3]*PI_180); + cos_gamma = cos(pbc[5]*PI_180); + sin_gamma = sin(pbc[5]*PI_180); + cos_beta = cos(pbc[4]*PI_180); + sin_beta = sin(pbc[4]*PI_180); + if (pflag > 1) { + printf("pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]); + printf("cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma); + } + A = pbc[0]; + B = pbc[1]; + C = pbc[2]; + + + pbc[0] = A; + pbc[1] = B*sin_gamma; + pbc[2] = sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma); + pbc[3] = B * cos_gamma; // This is xy SLTM + pbc[4] = C * cos_beta; // This is xz SLTM + pbc[5] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; // This is yz SLTM + } + } + + /* Close .car file */ + + if (fclose(CarF) !=0) { + printf("Error closing %s.car\n", rootname); + exit(31); + } +} +/* End ReadCarFile() */ diff --git a/tools/msi2lmp/src/ReadFrcFile.c b/tools/msi2lmp/src/ReadFrcFile.c new file mode 100644 index 0000000000..79e5a3256f --- /dev/null +++ b/tools/msi2lmp/src/ReadFrcFile.c @@ -0,0 +1,89 @@ +/* +* This routine reads the data from a .frc forcefield file and stores it in +* dynamically allocated memory. This allows for fast searches of the +* file. +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop, + ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13; + + +void ReadFrcFile(void) +{ + /* Open Forcefield File */ + if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) { + fprintf(stderr,"Cannot open %s\n", FrcFileName); + exit(72); + } + InitializeItems(); /* sets keywords, number of members and number of + parameters for each structure */ + /* allocate memory to and search and fill each structure */ + + + SearchAndFill(&ff_atomtypes); + SearchAndFill(&equivalence); + SearchAndFill(&ff_vdw); + SearchAndFill(&ff_bond); + SearchAndFill(&ff_ang); + SearchAndFill(&ff_tor); + SearchAndFill(&ff_oop); + + if (forcefield != 1) { /* Skip cross terms for class I */ + SearchAndFill(&ff_bonbon); + SearchAndFill(&ff_bonang); + SearchAndFill(&ff_angtor); + SearchAndFill(&ff_angangtor); + SearchAndFill(&ff_endbontor); + SearchAndFill(&ff_midbontor); + SearchAndFill(&ff_bonbon13); + SearchAndFill(&ff_angang); + } + if (pflag > 1) { + + fprintf(stderr,"\n Item %s has %d entries\n", + ff_atomtypes.keyword,ff_atomtypes.entries); + fprintf(stderr," Item %s has %d entries\n", + equivalence.keyword,equivalence.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_vdw.keyword,ff_vdw.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bond.keyword,ff_bond.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_ang.keyword,ff_ang.entries); + if (forcefield > 1) { + fprintf(stderr," Item %s has %d entries\n", + ff_bonbon.keyword,ff_bonbon.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bonang.keyword,ff_bonang.entries); + } + fprintf(stderr," Item %s has %d entries\n", + ff_tor.keyword,ff_tor.entries); + if (forcefield > 1) { + fprintf(stderr," Item %s has %d entries\n", + ff_angtor.keyword,ff_angtor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_angangtor.keyword,ff_angangtor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_endbontor.keyword,ff_endbontor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_midbontor.keyword,ff_midbontor.entries); + fprintf(stderr," Item %s has %d entries\n", + ff_bonbon13.keyword,ff_bonbon13.entries); + } + fprintf(stderr," Item %s has %d entries\n", + ff_oop.keyword,ff_oop.entries); + if (forcefield > 1) { + fprintf(stderr," Item %s has %d entries\n", + ff_angang.keyword,ff_angang.entries); + } + fprintf(stderr,"\n"); + } + fclose(FrcF); +} + diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c new file mode 100644 index 0000000000..956c5f8f65 --- /dev/null +++ b/tools/msi2lmp/src/ReadMdfFile.c @@ -0,0 +1,421 @@ +/****************************** +* +* This function opens the .mdf file and extracts connectivity information +* into the atoms Atom structure. It also updates the charge from the .car +* file because the charge in the .mdf file has more significant figures. +* +*/ + +#include "msi2lmp.h" + +#include +#include +#include + + +/* Prototype for function to process a single atom + Returns int that flags end of data file */ + +static int get_molecule(char line[], int connect_col_no, + int q_col_no, int *counter); + +/* Prototype for function that takes connectivty record as stated in + .mdf file and fills in any default values */ +static void MakeConnectFullForm(int *counter); + +/* prototype for function to clean strange characters out of strings */ + +static void clean_string(char *); + +static int blank_line(char *line) +{ + while (*line != '\0') { + if (isalnum((int) *line)) return 0; + ++line; + } + return 1; +} + +void ReadMdfFile(void) +{ + char line[MAX_LINE_LENGTH]; /* Temporary storage for reading lines */ + char *col_no; /* Pointer to column number stored as char */ + char *col_name; /* Pointer to column name */ + int connect_col_no = 0; /* Column number where connection info begins */ + int q_col_no = 0; /* Column number containg charge information */ + int atom_counter=0; /* Keeps track of current atom number */ + + int i,j,k,kk,l,n,match,match2,status; + char *temp_string; + char *temp_residue; + char *temp_atom_name; + char *sptr; + unsigned char at_end = 0; + + /* Open .mdf file for reading */ + + + sprintf(line,"%s.mdf",rootname); + if (pflag > 0) printf(" Reading mdf file: %s\n",line); + if ((MdfF = fopen(line,"r")) == NULL ) { + printf("Cannot open %s\n",line); + exit(41); + } + + while (!at_end) { + + sptr = fgets(line,MAX_LINE_LENGTH,MdfF); + + if (sptr != NULL) { + + clean_string(line); + + if (strncmp(line,"#end",4) == 0) { + at_end = 1; + } else if (strncmp(line,"@column",7) == 0) { + + temp_string = strtok(line," "); + col_no = strtok(NULL," "); + col_name = strtok(NULL," "); + if (strncmp(col_name,"charge",6) == 0) { + if (strlen(col_name) < 8) { + q_col_no = atoi(col_no); + } + } else if (strncmp(col_name,"connect",7) == 0) { + connect_col_no = atoi(col_no); + } + } else if (strncmp(line,"@molecule",9) == 0) { + + if ((q_col_no == 0) | (connect_col_no == 0)) { + printf("Unable to process molecule without knowing charge\n"); + printf("and connections columns\n"); + exit(42); + } + sptr = fgets(line,MAX_LINE_LENGTH,MdfF); + status = get_molecule(line,connect_col_no,q_col_no,&atom_counter); + if (status == 0) { + printf("Trouble reading molecule - exiting\n"); + exit(43); + } + } + } else { + printf("End of File found or error reading line\n"); + at_end = 1; + } + } + + /* Next build list of residues for each molecule This will + facilitate assigning connections numbers as well as figuring + out bonds, angles, etc. This first loop just figures out the + number of residues in each molecule and allocates memory to + store information for each residue. The second loop fills + in starting and ending atom positions for each residue + */ + + temp_string = (char *)calloc(16,sizeof(char)); + + for (n=0; n < no_molecules; n++) { + molecule[n].no_residues = 1; + + strncpy(temp_string,atoms[molecule[n].start].residue_string,16); + for (i=molecule[n].start+1; i < molecule[n].end; i++) { + if (strncmp(temp_string,atoms[i].residue_string,16) != 0) { + molecule[n].no_residues++; + strncpy(temp_string,atoms[i].residue_string,16); + } + } + + molecule[n].residue = (struct ResidueList *) + calloc(molecule[n].no_residues, sizeof(struct ResidueList)); + + if (molecule[n].residue == NULL) { + printf("Unable to allocate memory for residue list - molecule %d\n",n); + exit(44); + } + } + for (n=0; n < no_molecules; n++) { + j = 0; + strncpy(molecule[n].residue[j].name, + atoms[molecule[n].start].residue_string,16); + + molecule[n].residue[j].start = molecule[n].start; + for (i=molecule[n].start+1; i < molecule[n].end; i++) { + if (strncmp(molecule[n].residue[j].name, + atoms[i].residue_string,16) != 0) { + + molecule[n].residue[j].end = i; + molecule[n].residue[++j].start = i; + strncpy(molecule[n].residue[j].name,atoms[i].residue_string,16); + } + } + molecule[n].residue[j].end = molecule[n].end; + /* + printf("Molecule %d has %d residues",n,molecule[n].no_residues); + for (i=0; i < molecule[n].no_residues; i++) { + printf(" %s",molecule[n].residue[i].name); + } + printf("\n"); + for (i=molecule[n].start; i < molecule[n].end; i++) { + printf(" atom %d residue %s\n",i,atoms[i].residue_string); + } + printf(" residue %s start %d end %d\n",molecule[n].residue[i].name, + molecule[n].residue[i].start,molecule[n].residue[i].end); + } + */ + } + + /* Assign atom names in connections[] to corresponding atom numbers */ + + for (n=0; n < no_molecules; n++) { + for (j=0; j < molecule[n].no_residues; j++) { + for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; + i++) { + for (l=0; l < atoms[i].no_connect; l++) { + strncpy(temp_string,atoms[i].connections[l],16); + temp_residue = strtok(temp_string,":"); + temp_atom_name = strtok(NULL,"%"); + + if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) { + + /* atom and connection are part of same residue + Search names on just that residue */ + + k = molecule[n].residue[j].start; + match = 0; + while (!match && (k < molecule[n].residue[j].end)) { + if (strcmp(atoms[k].name,temp_atom_name) == 0) { + atoms[i].conn_no[l] = k; + match = 1; + } else + k++; + } + if (match == 0) { + printf("Unable to resolve atom number of atom %d conn %d string %s:%s\n" + " Something is wrong in the MDF file\n", + i,l,temp_residue,temp_atom_name); + exit(45); + } + } else { + + /* atom and connection are on different residues + First find the residue that the connection is + on then loop over its atoms + */ + + k=0; + match = 0; + while (!match && (k < molecule[n].no_residues)) { + if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) { + kk = molecule[n].residue[k].start; + match2 = 0; + while (!match2 && (kk < molecule[n].residue[k].end)) { + if (strcmp(atoms[kk].name,temp_atom_name) == 0) { + atoms[i].conn_no[l] = kk; + match2 = 1; + } else + kk++; + } + if (match2 == 0) { + printf("Unable to resolve atom number of atom %d conn %d string %s\n" + " Something is wrong in the MDF file\n", + i,l,atoms[i].connections[l]); + exit(46); + } + match = 1; + } else + k++; + } + if (match == 0) { + printf("Unable to find residue associated with conn %d %s on atom %d\n" + " Something is wrong in the MDF file\n", l,atoms[i].connections[l],i); + exit(47); + } + } /* end if */ + } /* l - loop over connections on atom i */ + } /* i - loop on atoms in residue j molecule n */ + } /* j - loop on residues in molecule n */ + } /* n - loop over molecules */ + + free(temp_string); + /* + for (n=0; n < no_molecules; n++) { + + printf("Molecule %d has %d residues\n",n,molecule[n].no_residues); + for (j=0; j < molecule[n].no_residues; j++) { + printf(" Residue %d named %s\n",j,molecule[n].residue[j].name); + for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; + i++) { + printf(" Atom %d type %s connected to ",i,atoms[i].potential); + for (l=0; l < atoms[i].no_connect; l++) printf(" %d ", + atoms[i].conn_no[l]); + printf("\n"); + } + } + } + + */ + + /* Close .mdf file */ + + if (fclose(MdfF) !=0) { + printf("Error closing %s.car\n", rootname); + exit(1); + } + +} /* End ReadMdfFile function */ + +/*--------------------- get_molecule Function-----------------------*/ + +int get_molecule(char *line, int connect_col_no, int q_col_no, + int *counter) +{ + char *cur_field; /* For storing current string token */ + int i; /* Used in loop counters */ + int connect_no; /* Connection number within atom */ + int r_val = 1; /* Return value. 1 = successful + 0 = EOF encountered */ + /* Loop over atoms */ + + /* blank line signals end of molecule*/ + while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) { + /* while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */ + + clean_string(line); + + /* Get atom name */ + cur_field = strtok(line,":"); + sscanf(cur_field, "%s", atoms[*counter].residue_string); + cur_field = strtok(NULL," "); + /* Compare atom name with that in .car file */ + if (strcmp(atoms[*counter].name, cur_field)) { + printf("Names %s from .car file and %s from .mdf file do not match\n", + atoms[*counter].name, cur_field); + printf("counter = %d\n",*counter); + printf("Program Terminating\n"); + exit(4); + } + + /* Skip unwanted fields until charge column, then update charge */ + + for (i=1; i < q_col_no; i++) strtok(NULL," "); + cur_field = strtok(NULL, " "); + atoms[*counter].q = atof(cur_field); + + /* Continue skipping unwanted fields until connectivity records begin */ + + for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," "); + + /* Process connections */ + + connect_no = 0; /* reset connections counter */ + while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) { + sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]); + } + atoms[*counter].no_connect = connect_no; + MakeConnectFullForm(counter); + (*counter)++; + + } /* End atom processing loop */ + + return r_val; + +} /* End get_molecule function */ + + + + /*------------------------MakeConnectFullForm Function--------------------*/ + +void MakeConnectFullForm(int *counter) { + + /* This function processes the connection names after all connections + for an atom have been read in. + It replaces any short forms that use implied default values + with the full form connectivity record */ + + int i; /* Counter for character array */ + int j; /* loop counter */ + char tempname[MAX_STRING]; /* name of connection */ + char tempcell[10]; /* Values from connectivity record */ + char tempsym[5]; /* " " */ + char tempbo[6]; /* " " */ + char *charptr; + + for ( j = 0; j < atoms[*counter].no_connect; j++) { + /* If not full name, make name full */ + if (strchr(atoms[*counter].connections[j],':') == NULL) { + strcpy(tempname,atoms[*counter].residue_string); + strcat(tempname,":"); + strcat(tempname, + atoms[*counter].connections[j]); + sscanf(tempname, "%s", + atoms[*counter].connections[j]); + } + else + sscanf(atoms[*counter].connections[j], "%s", tempname); + /* Set cell variables */ + + i=0; + charptr = (strchr(tempname,'%')); + if (charptr != NULL) { + while ( *charptr!='#' && *charptr!='/' && *charptr!='\000') + tempcell[i++] = *(charptr++); + tempcell[i] = '\000'; + } + else + strcpy(tempcell, "%000"); + + /* Set symmetry variables + -- If not 1, cannot handle at this time */ + + i = 0; + charptr = (strchr(tempname,'#')); + if (charptr != NULL) { + while (*charptr != '/' && *charptr !='\000') { + tempsym[i++] = *(charptr++); + if ((i==2) && (tempsym[1] != '1')) { + printf("Msi2LMP is not equipped to handle symmetry operations\n"); + exit(5); + } + } + tempsym[i] = '\000'; + } + else + strcpy(tempsym, "#1"); + + /* Set bond order and record in data structure */ + + i = 0; + charptr = strchr(tempname,'/'); + if (charptr != NULL) { + charptr++; + while (*charptr != '\000') + tempbo[i++] = *(charptr++); + tempbo[i] = '\000'; + } else strcpy(tempbo, "1.0"); + + atoms[*counter].bond_order[j] = atof(tempbo); + + /* Build connection name and store in atoms data structure */ + + strtok( tempname, "%#/"); + strcat( tempname, tempcell); + strcat( tempname, tempsym); + strcat( tempname, "/"); + strcat( tempname, tempbo); + if (strlen(tempname) > 25) printf("tempname overrun %s\n",tempname); + sscanf( tempname, "%s", atoms[*counter].connections[j]); + }/*End for loop*/ +}/* End function MakeNameLong + */ + +void clean_string(char *string) { + int i,n; + short k; + + n = strlen(string); + for (i=0; i < n; i++) { + k = (short)string[i]; + if ((k<32) | (k>127)) string[i] = '\0'; + } +} + diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c new file mode 100644 index 0000000000..8025edd6f7 --- /dev/null +++ b/tools/msi2lmp/src/SearchAndFill.c @@ -0,0 +1,228 @@ +/**************************** +* +* This function first allocates memory to the forcefield item +* structures and then reads parameters from the forcefield file into the +* allocated memory +* +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include +#include +#include + +static int blank_line(char *line) +{ + while (*line != '\0') { + if (isalnum((int) *line)) return 0; + ++line; + } + return 1; +} + +static unsigned char string_match(char *,char *); + +void SearchAndFill(struct FrcFieldItem *item) +{ + int i,j; /* counters */ + int got_it = 0; + int ctr = 0; + long file_pos; + char line[MAX_LINE_LENGTH] = "empty"; + char *charptr,*status; + + /***********************ALLOCATE MEMORY FOR STRUCTURE ********************/ + + /* Read and discard lines until keyword is found */ + + rewind(FrcF); + while (got_it == 0) { + status = fgets( line, MAX_LINE_LENGTH, FrcF ); + if (status == NULL) { + fprintf(stderr," Unable to find forcefield keyword %s\n",item->keyword); + fprintf(stderr," Check consistency of forcefield name and class \n"); + fprintf(stderr," Exiting....\n"); + exit(1); + } + if (line[0] == '#') { + if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1; + } + /* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */ + } + + file_pos = ftell(FrcF); + + /* Count the number of lines until next item is found */ + + while( strncmp(fgets(line,MAX_LINE_LENGTH,FrcF), "#", 1) != 0 ) + ctr++; + + /* Allocate the memory using calloc */ + + item->data = (struct FrcFieldData *)calloc(ctr, sizeof(struct FrcFieldData)); + + if (item->data == NULL) { + fprintf(stderr,"Could not allocate memory to %s\n", item->keyword); + exit(2); + } + + /********************FILL PARAMETERS AND EQUIVALENCES ********************/ + + /* Read lines until keyword is found */ + + fseek(FrcF,file_pos,SEEK_SET); + strcpy(line,"empty"); + + /* Read lines until data starts (when !--- is found) */ + + ctr = 0; + while ( strncmp(line,"!---", 4) != 0 ) { + fgets(line, MAX_LINE_LENGTH, FrcF); + } + + /* Get first line of data that isn't commented out */ + + fgets(line, MAX_LINE_LENGTH, FrcF); + while (strncmp(line,"!",1) == 0) { + fgets( line, MAX_LINE_LENGTH, FrcF); + } + + /* Read data into structure */ + + while( strncmp( line, "#", 1 ) != 0 ) { + + float version; + int reference,replace; + char atom_types[5][5]; + double parameters[8]; + + /* version number and reference number */ + + version = atof(strtok(line, " ")); + reference = atoi(strtok(NULL, " ")); + + /* equivalences */ + + for(i = 0; i < item->number_of_members; i++ ) { + sscanf(strtok(NULL, " "), "%s", atom_types[i]); + } + + /* parameters -- Because of symmetrical terms, bonang, angtor, and + endbontor have to be treated carefully */ + + for( i = 0; i < item->number_of_parameters; i++ ) { + charptr = strtok(NULL, " "); + if(charptr == NULL) { + for ( j = i; j < item->number_of_parameters; j++ ) + parameters[j] = parameters[j-i]; + break; + } + else { + parameters[i] = atof(charptr); + } + } + /* Search for matching sets of atom types. + If found and the version number is greater, substitute + the current set of parameters in place of the found set. + Otherwise, add the current set of parameters to the + list. + */ + replace = ctr; + for (j=0; j < ctr; j++) { + + int k=0; + int match = 1; + while (match && (k < item->number_of_members)) { + if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0) + k++; + else + match = 0; + } + if (match == 1) { + replace = j; + break; + } + } + if (replace != ctr) { + if (version > item->data[replace].ver) { + + if (pflag > 1) { + fprintf(stderr," Using higher version of parameters for"); + fprintf(stderr," %s ",item->keyword); + for (i=0; i < item->number_of_members; i++) + fprintf(stderr,"%s ",atom_types[i]); + fprintf(stderr," version %3.2f\n",version); + } + + item->data[replace].ver = version; + item->data[replace].ref = reference; + for (i=0; i < item->number_of_members; i++) { + strncpy(item->data[replace].ff_types[i],atom_types[i],5); + } + for (i=0; i < item->number_of_parameters; i++) { + item->data[replace].ff_param[i] = parameters[i]; + } + } else { + if (pflag > 1) { + fprintf(stderr," Using higher version of parameters for"); + fprintf(stderr," %s ",item->keyword); + for (i=0; i < item->number_of_members; i++) + fprintf(stderr,"%s ",item->data[replace].ff_types[i]); + fprintf(stderr," version %3.2f\n",item->data[replace].ver); + } + } + } else { + item->data[ctr].ver = version; + item->data[ctr].ref = reference; + for (i=0; i < item->number_of_members; i++) { + strncpy(item->data[ctr].ff_types[i],atom_types[i],5); + } + for (i=0; i < item->number_of_parameters; i++) { + item->data[ctr].ff_param[i] = parameters[i]; + } + ctr++; + } + fgets( line, MAX_LINE_LENGTH, FrcF); + /*if blank line encountered, get next */ + while((blank_line(line)) || + (strncmp(line,"!",1) == 0)) { + status = fgets( line, MAX_LINE_LENGTH, FrcF); + if (status == NULL) break; + } + } + item->entries = ctr; + + /*Debugging + fprintf(stderr,"\n%s\n", item->keyword); + for(i=0;inumber_of_members;j++) + fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]); + fprintf(stderr," "); + for(j=0;jnumber_of_parameters;j++) + fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]); + fprintf(stderr,"\n"); + } + */ +} + +unsigned char string_match(char *string1,char *string2) +{ + int len1,len2; + + len1 = strlen(string1); + len2 = strlen(string2); + + if (len1 != len2) { + return 0; + } + else { + if (strncmp(string1,string2,len1) == 0) { + return 1; + } + else { + return 0; + } + } +} diff --git a/tools/msi2lmp/src/WriteDataFile01.c b/tools/msi2lmp/src/WriteDataFile01.c new file mode 100644 index 0000000000..7487bb677c --- /dev/null +++ b/tools/msi2lmp/src/WriteDataFile01.c @@ -0,0 +1,331 @@ +/* +* This function creates and writes the data file to be used with LAMMPS +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +void WriteDataFile01(char *nameroot,int forcefield) +{ + int i,j,k,m; + char line[MAX_LINE_LENGTH]; + FILE *DatF; + + /* Open data file */ + + sprintf(line,"%s.lammps01",rootname); + if (pflag > 0) printf(" Writing LAMMPS 2001 data file: %s\n",line); + if( (DatF = fopen(line,"w")) == NULL ) { + printf("Cannot open %s\n",line); + exit(52); + } + + if (forcefield == 1) total_no_angle_angles = 0; + + fprintf(DatF, "LAMMPS data file for %s\n\n", nameroot); + fprintf(DatF, " %6d atoms\n", total_no_atoms); + fprintf(DatF, " %6d bonds\n", total_no_bonds); + fprintf(DatF, " %6d angles\n",total_no_angles); + fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals); + fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles); + fprintf(DatF, "\n"); + + + fprintf(DatF, " %3d atom types\n", no_atom_types); + if (no_bond_types > 0) + fprintf(DatF, " %3d bond types\n", no_bond_types); + if (no_angle_types> 0) + fprintf(DatF, " %3d angle types\n", no_angle_types); + if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n", + no_dihedral_types); + if (forcefield > 1) { + if ((no_oop_types + no_angleangle_types) > 0) + fprintf (DatF, " %3d improper types\n", + no_oop_types + no_angleangle_types); + } + else { + if (no_oop_types > 0) + fprintf (DatF, " %3d improper types\n", no_oop_types); + } + + fprintf(DatF, "\n"); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]); + + /* MASSES */ + + + fprintf(DatF, "\nMasses\n\n"); + for(k=0; k < no_atom_types; k++) + fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass); + fprintf(DatF, "\n"); + + + /* COEFFICIENTS */ + + fprintf(DatF,"Nonbond Coeffs\n\n"); + for (i=0; i < no_atom_types; i++) { + fprintf(DatF, " %3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%14.10f ", atomtypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + if (no_bond_types > 0) { + if (forcefield == 1) m = 2; + if (forcefield == 2) m = 4; + + fprintf(DatF,"Bond Coeffs\n\n"); + for (i=0; i < no_bond_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + fprintf(DatF, "%10.4f ", bondtypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + + if (no_angle_types > 0) { + + m = 2; /* forcefield == 1 */ + if (forcefield == 2) m = 4; + + fprintf(DatF,"Angle Coeffs\n\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + + fprintf(DatF, "%10.4f ", angletypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + + if (no_dihedral_types > 0) { + m = 3; /* forcefield == 1 */ + if (forcefield == 2) m = 6; + + fprintf(DatF,"Dihedral Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + if (forcefield == 1) { + if (no_oop_types > 0) { + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + else if (forcefield == 2) { + if ((no_oop_types + no_angleangle_types) > 0) { + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + fprintf(DatF, "\n"); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", 0.0); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + if (forcefield == 2) { + + if (no_angle_types > 0) { + fprintf(DatF,"BondBond Coeffs\n\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"BondAngle Coeffs\n\n"); + + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + + if ((no_oop_types+no_angleangle_types) > 0) { + fprintf(DatF,"AngleAngle Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]); + fprintf(DatF, "\n"); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + + if (no_dihedral_types > 0) { + fprintf(DatF,"AngleAngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].angleangledihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"EndBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].endbonddihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"MiddleBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].midbonddihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + + fprintf(DatF,"BondBond13 Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].bond13_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"AngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].angledihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + + /*--------------------------------------------------------------------*/ + + /* ATOMS */ + + fprintf(DatF, "Atoms\n\n"); + for(k=0; k < total_no_atoms; k++) { + fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n", + k+1, + atoms[k].molecule, + atoms[k].type+1, + atoms[k].q, + atoms[k].x[0], + atoms[k].x[1], + atoms[k].x[2]); + } + fprintf(DatF, "\n"); + + /***** BONDS *****/ + + if (total_no_bonds > 0) { + fprintf(DatF, "Bonds\n\n"); + for(k=0; k < total_no_bonds; k++) + fprintf(DatF, "%6i %3i %6i %6i\n",k+1, + bonds[k].type+1, + bonds[k].members[0]+1, + bonds[k].members[1]+1); + fprintf(DatF,"\n"); + } + + /***** ANGLES *****/ + + if (total_no_angles > 0) { + fprintf(DatF, "Angles\n\n"); + for(k=0; k < total_no_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1, + angles[k].type+1, + angles[k].members[0]+1, + angles[k].members[1]+1, + angles[k].members[2]+1); + fprintf(DatF, "\n"); + } + + + /***** TORSIONS *****/ + + if (total_no_dihedrals > 0) { + fprintf(DatF,"Dihedrals\n\n"); + for(k=0; k < total_no_dihedrals; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1, + dihedrals[k].type+1, + dihedrals[k].members[0]+1, + dihedrals[k].members[1]+1, + dihedrals[k].members[2]+1, + dihedrals[k].members[3]+1); + fprintf(DatF, "\n"); + } + + /***** OUT-OF-PLANES *****/ + + if (total_no_oops+total_no_angle_angles > 0) { + fprintf(DatF,"Impropers\n\n"); + for (k=0; k < total_no_oops; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1, + oops[k].type+1, + oops[k].members[0]+1, + oops[k].members[1]+1, + oops[k].members[2]+1, + oops[k].members[3]+1); + if (forcefield == 2) { + for (k=0; k < total_no_angle_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1, + angleangles[k].type+no_oop_types+1, + angleangles[k].members[0]+1, + angleangles[k].members[1]+1, + angleangles[k].members[2]+1, + angleangles[k].members[3]+1); + } + fprintf(DatF, "\n"); + } + + /* Close data file */ + + if (fclose(DatF) !=0) { + printf("Error closing %s.lammps01\n", rootname); + exit(51); + } +} diff --git a/tools/msi2lmp/src/WriteDataFile05.c b/tools/msi2lmp/src/WriteDataFile05.c new file mode 100644 index 0000000000..e8396a8618 --- /dev/null +++ b/tools/msi2lmp/src/WriteDataFile05.c @@ -0,0 +1,350 @@ +/* +* This function creates and writes the data file to be used with LAMMPS +*/ + +#include "msi2lmp.h" +#include "Forcefield.h" + +#include + +void WriteDataFile05(char *nameroot,int forcefield) +{ + int i,j,k,m; + char line[MAX_LINE_LENGTH]; + FILE *DatF; + + /* Open data file */ + + sprintf(line,"%s.lammps05",rootname); + if (pflag > 0) printf(" Writing LAMMPS 2005 data file: %s\n",line); + if( (DatF = fopen(line,"w")) == NULL ) { + printf("Cannot open %s\n",line); + exit(62); + } + + if (forcefield == 1) total_no_angle_angles = 0; + + fprintf(DatF, "LAMMPS 2005 data file for %s\n\n", nameroot); + fprintf(DatF, " %6d atoms\n", total_no_atoms); + fprintf(DatF, " %6d bonds\n", total_no_bonds); + fprintf(DatF, " %6d angles\n",total_no_angles); + fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals); + fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles); + fprintf(DatF, "\n"); + + + fprintf(DatF, " %3d atom types\n", no_atom_types); + if (no_bond_types > 0) + fprintf(DatF, " %3d bond types\n", no_bond_types); + if (no_angle_types> 0) + fprintf(DatF, " %3d angle types\n", no_angle_types); + if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n", + no_dihedral_types); + if (forcefield > 1) { + if ((no_oop_types + no_angleangle_types) > 0) + fprintf (DatF, " %3d improper types\n", + no_oop_types + no_angleangle_types); + } + else { + if (no_oop_types > 0) + fprintf (DatF, " %3d improper types\n", no_oop_types); + } + + + // Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 + + if (TriclinicFlag == 0) { + fprintf(DatF, "\n"); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]); + } + else { + fprintf(DatF, "\n"); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]); + fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]); + } + + + /* MASSES */ + + + fprintf(DatF, "\nMasses\n\n"); + for(k=0; k < no_atom_types; k++) + fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass); + fprintf(DatF, "\n"); + + + /* COEFFICIENTS */ + + fprintf(DatF,"Pair Coeffs\n\n"); + for (i=0; i < no_atom_types; i++) { + fprintf(DatF, " %3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%14.10f ", atomtypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + if (no_bond_types > 0) { + if (forcefield == 1) m = 2; + if (forcefield == 2) m = 4; + + fprintf(DatF,"Bond Coeffs\n\n"); + for (i=0; i < no_bond_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + fprintf(DatF, "%10.4f ", bondtypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + + if (no_angle_types > 0) { + m = 2; /* forcefield == 1 */ + if (forcefield == 2) m = 4; + + fprintf(DatF,"Angle Coeffs\n\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + + fprintf(DatF, "%10.4f ", angletypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + + if (no_dihedral_types > 0) { + m = 3; /* forcefield == 1 */ + if (forcefield == 2) m = 6; + + fprintf(DatF,"Dihedral Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < m; j++) + // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients + if (j == 0) + fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]); + else fprintf(DatF, "%10.0f ", dihedraltypes[i].params[j]); + fprintf(DatF,"\n"); + } + fprintf(DatF, "\n"); + } + if (forcefield == 1) { + if (no_oop_types > 0) { + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients + if (j == 0) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + else fprintf(DatF, "%10.0f ", ooptypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + else if (forcefield == 2) { + if ((no_oop_types + no_angleangle_types) > 0) { + fprintf(DatF,"Improper Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + fprintf(DatF, "\n"); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 2; j++) + fprintf(DatF, "%10.4f ", 0.0); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + if (forcefield == 2) { + + if (no_angle_types > 0) { + fprintf(DatF,"BondBond Coeffs\n\n"); + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"BondAngle Coeffs\n\n"); + + for (i=0; i < no_angle_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + + if ((no_oop_types+no_angleangle_types) > 0) { + fprintf(DatF,"AngleAngle Coeffs\n\n"); + for (i=0; i < no_oop_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]); + fprintf(DatF, "\n"); + } + for (i=0; i < no_angleangle_types; i++) { + fprintf(DatF, "%3i ", i+no_oop_types+1); + for ( j = 0; j < 6; j++) + fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + + if (no_dihedral_types > 0) { + fprintf(DatF,"AngleAngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].angleangledihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"EndBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].endbonddihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"MiddleBondTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 4; j++) + fprintf(DatF,"%10.4f ", + dihedraltypes[i].midbonddihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + + fprintf(DatF,"BondBond13 Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 3; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].bond13_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + + fprintf(DatF,"AngleTorsion Coeffs\n\n"); + for (i=0; i < no_dihedral_types; i++) { + fprintf(DatF, "%3i ", i+1); + for ( j = 0; j < 8; j++) + fprintf(DatF, "%10.4f ", + dihedraltypes[i].angledihedral_cross_term[j]); + fprintf(DatF, "\n"); + } + fprintf(DatF, "\n"); + } + } + + /*--------------------------------------------------------------------*/ + + /* ATOMS */ + + fprintf(DatF, "Atoms\n\n"); + for(k=0; k < total_no_atoms; k++) { + fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n", + k+1, + atoms[k].molecule, + atoms[k].type+1, + atoms[k].q, + atoms[k].x[0], + atoms[k].x[1], + atoms[k].x[2]); + } + fprintf(DatF, "\n"); + + /***** BONDS *****/ + + if (total_no_bonds > 0) { + fprintf(DatF, "Bonds\n\n"); + for(k=0; k < total_no_bonds; k++) + fprintf(DatF, "%6i %3i %6i %6i\n",k+1, + bonds[k].type+1, + bonds[k].members[0]+1, + bonds[k].members[1]+1); + fprintf(DatF,"\n"); + } + + /***** ANGLES *****/ + + if (total_no_angles > 0) { + fprintf(DatF, "Angles\n\n"); + for(k=0; k < total_no_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1, + angles[k].type+1, + angles[k].members[0]+1, + angles[k].members[1]+1, + angles[k].members[2]+1); + fprintf(DatF, "\n"); + } + + + /***** TORSIONS *****/ + + if (total_no_dihedrals > 0) { + fprintf(DatF,"Dihedrals\n\n"); + for(k=0; k < total_no_dihedrals; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1, + dihedrals[k].type+1, + dihedrals[k].members[0]+1, + dihedrals[k].members[1]+1, + dihedrals[k].members[2]+1, + dihedrals[k].members[3]+1); + fprintf(DatF, "\n"); + } + + /***** OUT-OF-PLANES *****/ + + if (total_no_oops+total_no_angle_angles > 0) { + fprintf(DatF,"Impropers\n\n"); + for (k=0; k < total_no_oops; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1, + oops[k].type+1, + oops[k].members[0]+1, + oops[k].members[1]+1, + oops[k].members[2]+1, + oops[k].members[3]+1); + if (forcefield == 2) { + for (k=0; k < total_no_angle_angles; k++) + fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1, + angleangles[k].type+no_oop_types+1, + angleangles[k].members[0]+1, + angleangles[k].members[1]+1, + angleangles[k].members[2]+1, + angleangles[k].members[3]+1); + } + fprintf(DatF, "\n"); + } + + /* Close data file */ + + if (fclose(DatF) !=0) { + printf("Error closing %s.lammps05\n", rootname); + exit(61); + } +} + diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c new file mode 100644 index 0000000000..6e26ad8791 --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.c @@ -0,0 +1,348 @@ +/* +* +* msi2lmp.exe V3.6 +* +* v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to +* lammps 2005 (C++ version) +* +* v3.4 JEC - a number of minor changes due to way newline and EOF are generated +* on Materials Studio generated .car and .mdf files as well as odd +* behavior out of newer Linux IO libraries. ReadMdfFile was restructured +* in the process. +* +* v3.1 JEC - changed IO interface to standard in/out, forcefield file +* location can be indicated by environmental variable; added +* printing options, consistency checks and forcefield +* parameter versions sensitivity (highest one used) +* +* v3.0 JEC - program substantially rewritten to reduce execution time +* and be 98 % dynamic in memory use (still fixed limits on +* number of parameter types for different internal coordinate +* sets) +* +* v2.0 MDP - got internal coordinate information from mdf file and +* forcefield parameters from frc file thus eliminating +* need for Discover +* +* V1.0 SL - original version. Used .car file and internal coordinate +* information from Discover to produce LAMMPS data file. +* +* This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT +* program to produce a LAMMPS data file. +* +* The program is started by supplying information at the command prompt +* according to the usage described below. +* +* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} -2001 +* +* -- msi2lmp3 is the name of the executable +* -- ROOTNAME is the base name of the .car and .mdf files +* +* -- -print +* # is the print level: 0 - silent except for errors +* 1 - minimal (default) +* 2 - more verbose +* 3 - even more verbose +* -- -class +* # is the class of forcefield to use (I = Class I e.g., CVFF) +* (II = Class II e.g., CFFx ) +* default is -class I +* +* -- -frc - specifies name of the forcefield file (e.g., cff91) +* +* If the name includes a hard wired directory (i.e., if the name +* starts with . or /), then the name is used alone. Otherwise, +* the program looks for the forcefield file in $BIOSYM_LIBRARY. +* If $BIOSYM_LIBRARY is not set, then the current directory is +* used. +* +* If the file name does not include a dot after the first +* character, then .frc is appended to the name. +* +* For example, -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY +* or .) +* +* -frc cff/cff91 (assumes cff91.frc is in +* $BIOSYM_LIBRARY/cff or ./cff) +* +* -frc /usr/local/biosym/forcefields/cff95 (absolute +* location) +* +* By default, the program uses $BIOSYM_LIBRARY/cvff.frc +* +* -- -2001 will output a data file for the FORTRAN 90 version of LAMMPS (2001) +* By default, the program will output for the C++ version of LAMMPS. +* +* -- output is written to a file called ROOTNAME.lammps{01/05} +* +* +**************************************************************** +* +* Msi2lmp3 +* +* This is the third version of a program that generates a LAMMPS +* data file based on the information in a MSI car file (atom +* coordinates) and mdf file (molecular topology). A key part of +* the program looks up forcefield parameters from an MSI frc file. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* in intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for deriving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* John Carpenter can be contacted by sending email to +* jec374@earthlink.net +* +* November 2000 +*/ + +#include "msi2lmp.h" + +#include +#include +#include + +/* global variables */ + +char *rootname; +double pbc[9]; +int periodic = 1; +int TriclinicFlag = 0; +int forcefield = 0; + +int pflag; +int iflag; +int *no_atoms; +int no_molecules; +int replicate[3]; +int total_no_atoms; +int total_no_bonds; +int total_no_angles; +int total_no_dihedrals; +int total_no_angle_angles; +int total_no_oops; +int no_atom_types; +int no_bond_types; +int no_angle_types; +int no_dihedral_types; +int no_oop_types; +int no_angleangle_types; +char *FrcFileName; +FILE *CarF; +FILE *FrcF; +FILE *PrmF; +FILE *MdfF; +FILE *RptF; + +struct Atom *atoms; +struct MoleculeList *molecule; +struct BondList *bonds; +struct AngleList *angles; +struct DihedralList *dihedrals; +struct OOPList *oops; +struct AngleAngleList *angleangles; +struct AtomTypeList *atomtypes; +struct BondTypeList *bondtypes; +struct AngleTypeList *angletypes; +struct DihedralTypeList *dihedraltypes; +struct OOPTypeList *ooptypes; +struct AngleAngleTypeList *angleangletypes; + + +static int check_arg(char **arg, const char *flag, int num, int argc) +{ + if (num >= argc) { + printf("Missing argument to \"%s\" flag\n",flag); + return 1; + } + if (arg[num][0] == '-') { + printf("Incorrect argument to \"%s\" flag: %s\n",flag,arg[num]); + return 1; + } + return 0; +} + +int main (int argc, char *argv[]) +{ + int n,i,found_sep; /* Counter */ + int outv; + const char *frc_dir_name = NULL; + const char *frc_file_name = NULL; + + outv = 2005; + pflag = 1; + iflag = 0; + forcefield = 1; + + frc_dir_name = getenv("BIOSYM_LIBRARY"); + + if (argc < 2) { + printf("usage: %s [-class ] [-frc ] [-p #] [-i]\n",argv[0]); + return 1; + } else { /* rootname was supplied as first argument, copy to rootname */ + int len = strlen(argv[1]) + 1; + rootname = (char *)malloc(len); + strcpy(rootname,argv[1]); + } + + n = 2; + while (n < argc) { + if (strncmp(argv[n],"-c",2) == 0) { + n++; + if (check_arg(argv,"-class",n,argc)) + return 2; + if ((strcmp(argv[n],"I") == 0) || (strcmp(argv[n],"1") == 0)) { + forcefield = 1; + } else if ((strcmp(argv[n],"II") == 0) || (strcmp(argv[n],"2") == 0)) { + forcefield = 2; + } else { + printf("Unrecognized Forcefield class: %s\n",argv[n]); + return 3; + } + } else if (strcmp(argv[n],"-2001") == 0) { + outv = 2001; + } else if (strcmp(argv[n],"-2005") == 0) { + outv = 2005; + } else if (strncmp(argv[n],"-f",2) == 0) { + n++; + if (check_arg(argv,"-frc",n,argc)) + return 4; + frc_file_name = argv[n]; + } else if (strncmp(argv[n],"-i",2) == 0 ) { + iflag = 1; + } else if (strncmp(argv[n],"-p",2) == 0) { + n++; + if (check_arg(argv,"-print",n,argc)) + return 5; + pflag = atoi(argv[n]); + } else { + printf("Unrecognized option: %s\n",argv[n]); + return 6; + } + n++; + } + + /* set defaults, if nothing else was given */ + if (frc_dir_name == NULL) +#if (_WIN32) + frc_dir_name = "..\\biosym_frc_files"; +#else + frc_dir_name = "../biosym_frc_files"; +#endif + if (frc_file_name == NULL) + frc_file_name = "cvff.frc"; + + found_sep=0; +#ifdef _WIN32 + if (isalpha(frc_file_name[0]) && (frc_file_name[1] == ':')) + found_sep=1; /* windows drive letter => full path. */ +#endif + + n = strlen(frc_file_name); + for (i=0; i < n; ++i) { +#ifdef _WIN32 + if ((frc_file_name[i] == '/') || (frc_file_name[i] == '\\')) + found_sep=1+i; +#else + if (frc_file_name[i] == '/') + found_sep=1+i; +#endif + } + + /* full pathname given */ + if (found_sep) { + i = 0; + /* need to append extension? */ + if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0)) + i=1; + + FrcFileName = (char *)malloc(n+1+i*4); + strcpy(FrcFileName,frc_file_name); + if (i) strcat(FrcFileName,".frc"); + } else { + i = 0; + /* need to append extension? */ + if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0)) + i=1; + + FrcFileName = (char *)malloc(n+2+i*4+strlen(frc_dir_name)); + strcpy(FrcFileName,frc_dir_name); +#ifdef _WIN32 + strcat(FrcFileName,"\\"); +#else + strcat(FrcFileName,"/"); +#endif + strcat(FrcFileName,frc_file_name); + if (i) strcat(FrcFileName,".frc"); + } + + + if (pflag > 0) { + printf("\nRunning msi2lmp.....\n\n"); + printf(" Forcefield file name: %s\n",FrcFileName); + printf(" Forcefield class: %d\n\n",forcefield); + } + + if (((forcefield == 1) && (strstr(FrcFileName,"cff") != NULL)) || + ((forcefield == 2) && + ! ((strstr(FrcFileName,"cvff") == NULL) + || (strstr(FrcFileName,"clayff") == NULL) + || (strstr(FrcFileName,"compass") == NULL)))) { + fprintf(stderr," WARNING - forcefield name and class appear to\n"); + fprintf(stderr," be inconsistent - Errors may result\n\n"); + } + + /* Read in .car file */ + ReadCarFile(); + + /*Read in .mdf file */ + + ReadMdfFile(); + + /* Define bonds, angles, etc...*/ + + if (pflag > 0) + printf("\n Building internal coordinate lists \n"); + MakeLists(); + + /* Read .frc file into memory */ + + if (pflag > 0) + printf("\n Reading forcefield file \n"); + ReadFrcFile(); + + /* Get forcefield parameters */ + + if (pflag > 0) + printf("\n Get force field parameters for this system\n"); + GetParameters(forcefield); + + /* Do internal check of internal coordinate lists */ + if (pflag > 0) + printf("\n Check parameters for internal consistency\n"); + CheckLists(); + + if (outv == 2001) { + WriteDataFile01(rootname,forcefield); + + } else if (outv == 2005) { + WriteDataFile05(rootname,forcefield); + } + + free(rootname); + if (pflag > 0) + printf("\nNormal program termination\n"); + return 0; +} + diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h new file mode 100644 index 0000000000..f8c83202fe --- /dev/null +++ b/tools/msi2lmp/src/msi2lmp.h @@ -0,0 +1,204 @@ +/******************************** +* +* Header file for msi2lmp conversion program. +* +* This is the header file for the third version of a program +* that generates a LAMMPS data file based on the information +* in an MSI car file (atom coordinates) and mdf file (molecular +* topology). A key part of the program looks up forcefield parameters +* from an MSI frc file. +* +* The first version was written by Steve Lustig at Dupont, but +* required using Discover to derive internal coordinates and +* forcefield parameters +* +* The second version was written by Michael Peachey while an +* intern in the Cray Chemistry Applications Group managed +* by John Carpenter. This version derived internal coordinates +* from the mdf file and looked up parameters in the frc file +* thus eliminating the need for Discover. +* +* The third version was written by John Carpenter to optimize +* the performance of the program for large molecular systems +* (the original code for derving atom numbers was quadratic in time) +* and to make the program fully dynamic. The second version used +* fixed dimension arrays for the internal coordinates. +* +* John Carpenter can be contacted by sending email to +* jec374@earthlink.net +* +* November 2000 +* +* +*/ + +# include + +#define PI_180 0.01745329251994329576 + +#define MAX_LINE_LENGTH 256 +#define MAX_CONNECTIONS 8 +#define MAX_STRING 64 +#define MAX_NAME 16 + +#define MAX_ATOM_TYPES 100 +#define MAX_BOND_TYPES 200 +#define MAX_ANGLE_TYPES 300 +#define MAX_DIHEDRAL_TYPES 400 +#define MAX_OOP_TYPES 400 +#define MAX_ANGLEANGLE_TYPES 400 +#define MAX_TYPES 12000 + +struct ResidueList { + int start; + int end; + char name[MAX_NAME]; +}; + +struct MoleculeList { + int start; + int end; + int no_residues; + struct ResidueList *residue; +}; + +/* Internal coodinate Lists */ + +struct BondList { + int type; + int members[2]; +}; + +struct AngleList { + int type; + int members[3]; +}; + +struct DihedralList { + int type; + int members[4]; +}; + +struct OOPList { + int type; + int members[4]; +}; + +struct AngleAngleList { + int type; + int members[4]; +}; + +/* Internal coodinate Types Lists */ + + +struct AtomTypeList +{ + char potential[5]; + float mass; + double params[2]; + int no_connect; +}; + +struct BondTypeList { + int types[2]; + double params[4]; +}; + +struct AngleTypeList { + int types[3]; + double params[4]; + double bondangle_cross_term[4]; + double bondbond_cross_term[3]; +}; + +struct DihedralTypeList { + int types[4]; + double params[6]; + double endbonddihedral_cross_term[8]; + double midbonddihedral_cross_term[4]; + double angledihedral_cross_term[8]; + double angleangledihedral_cross_term[3]; + double bond13_cross_term[3]; +}; + +struct OOPTypeList { + int types[4]; + double params[3]; + double angleangle_params[6]; +}; + +struct AngleAngleTypeList { + int types[4]; + double params[6]; +}; + +/* ---------------------------------------------- */ + +struct Atom { + int molecule; /* molecule id */ + int no; /* atom id */ + char name[MAX_NAME]; /* atom name */ + double x[3]; /* position vector */ + char potential[6]; /* atom potential type */ + char element[4]; /* atom element */ + float q; /* charge */ + char residue_string[MAX_NAME]; /* residue string */ + int no_connect; /* number of connections to atom */ + char connections[MAX_CONNECTIONS][MAX_STRING]; /* long form, connection name*/ + double bond_order[MAX_CONNECTIONS]; + int conn_no[MAX_CONNECTIONS]; /* Atom number to which atom is connected */ + int type; +}; + +extern char *rootname; +extern char *FrcFileName; +extern double pbc[9]; +extern int periodic; /* 0= nonperiodic 1= 3-D periodic */ +extern int TriclinicFlag; /* 0= Orthogonal 1= Triclinic */ +extern int forcefield; /* 1= ClassI 2= ClassII */ +extern int pflag; /* print level: 0, 1, 2, 3 */ +extern int iflag; /* 0 stop at errors 1 = ignore errors */ +extern int *no_atoms; +extern int no_molecules; +extern int replicate[3]; +extern int total_no_atoms; +extern int total_no_bonds; +extern int total_no_angles; +extern int total_no_dihedrals; +extern int total_no_angle_angles; +extern int total_no_oops; +extern int no_atom_types; +extern int no_bond_types; +extern int no_angle_types; +extern int no_dihedral_types; +extern int no_oop_types; +extern int no_angleangle_types; +extern FILE *CarF; +extern FILE *FrcF; +extern FILE *PrmF; +extern FILE *MdfF; +extern FILE *RptF; +extern struct Atom *atoms; +extern struct MoleculeList *molecule; +extern struct BondList *bonds; +extern struct AngleList *angles; +extern struct DihedralList *dihedrals; +extern struct OOPList *oops; +extern struct AngleAngleList *angleangles; +extern struct AtomTypeList *atomtypes; +extern struct BondTypeList *bondtypes; +extern struct AngleTypeList *angletypes; +extern struct DihedralTypeList *dihedraltypes; +extern struct OOPTypeList *ooptypes; +extern struct AngleAngleTypeList *angleangletypes; + +extern void FrcMenu(); +extern void ReadCarFile(); +extern void ReadMdfFile(); +extern void ReadFrcFile(); +extern void MakeLists(); +extern void GetParameters(int); +extern void CheckLists(); +extern void WriteDataFile01(char *,int); +extern void WriteDataFile05(char *,int); diff --git a/tools/msi2lmp/test/correct/data.crambin b/tools/msi2lmp/test/correct/data.crambin new file mode 100644 index 0000000000..7742ba5a58 --- /dev/null +++ b/tools/msi2lmp/test/correct/data.crambin @@ -0,0 +1,4727 @@ +LAMMPS data file for crambin + + 642 atoms + 652 bonds + 1181 angles + 1741 dihedrals + 123 impropers + + 19 atom types + 39 bond types + 92 angle types + 154 dihedral types + 14 improper types + + -4.016462326 24.421899796 xlo xhi + -1.433422685 21.766929626 ylo yhi + -7.421999931 20.579420090 zlo zhi + +Masses + + 1 14.006700 + 2 1.007970 + 3 12.011150 + 4 1.007970 + 5 12.011150 + 6 15.999400 + 7 12.011150 + 8 15.999400 + 9 1.007970 + 10 12.011150 + 11 14.006700 + 12 12.011150 + 13 32.063999 + 14 12.011150 + 15 14.006700 + 16 12.011150 + 17 12.011150 + 18 12.011150 + 19 15.999400 + +Nonbond Coeffs + + 1 0.1669999743 3.5012320066 + 2 0.0000000000 0.0000000000 + 3 0.0389999952 3.8754094636 + 4 0.0380000011 2.4499714540 + 5 0.1479999981 3.6170487995 + 6 0.2280000124 2.8597848722 + 7 0.0389999952 3.8754094636 + 8 0.2280000124 2.8597848722 + 9 0.0000000000 0.0000000000 + 10 0.0389999952 3.8754094636 + 11 0.1669999743 3.5012320066 + 12 0.0389999952 3.8754094636 + 13 0.0429759086 3.3677544003 + 14 0.1479999981 3.6170487995 + 15 0.1669999743 3.5012320066 + 16 0.1479999981 3.6170487995 + 17 0.0389999952 3.8754094636 + 18 0.1479999981 3.6170487995 + 19 0.2280000124 2.8597848722 + +Bond Coeffs + + 1 356.5988 1.4700 + 2 457.4592 1.0260 + 3 283.0924 1.5200 + 4 322.7158 1.5260 + 5 340.6175 1.1050 + 6 615.3220 1.2300 + 7 388.0000 1.3200 + 8 322.7158 1.5260 + 9 384.0000 1.4200 + 10 340.6175 1.1050 + 11 540.6336 0.9600 + 12 340.6175 1.1050 + 13 377.5752 1.4600 + 14 483.4512 1.0260 + 15 322.7158 1.5260 + 16 228.0000 1.8000 + 17 340.6175 1.1050 + 18 180.0000 2.0000 + 19 377.5752 1.4600 + 20 322.7158 1.5260 + 21 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13 + 18 11 5 10 12 13 + 19 12 11 10 12 13 + diff --git a/tools/msi2lmp/test/crambin.car b/tools/msi2lmp/test/crambin.car new file mode 100644 index 0000000000..cee005c9b9 --- /dev/null +++ b/tools/msi2lmp/test/crambin.car @@ -0,0 +1,649 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Mon Jul 14 13:41:23 1997 +N 17.047000885 14.098999977 3.625000000 THRN 1 n4 N -0.500 +HN3 16.238992691 14.681707382 3.886676073 THRN 1 hn H 0.360 +HN1 17.917675018 14.581335068 3.889913321 THRN 1 hn H 0.360 +HN2 17.039421082 13.939416885 2.607465982 THRN 1 hn H 0.360 +CA 16.966999054 12.784000397 4.337999821 THRN 1 ca C 0.320 +HA 16.972635269 11.928232193 3.662923098 THRN 1 h H 0.100 +C 15.685000420 12.755000114 5.132999897 THRN 1 c' C 0.380 +O 15.267999649 13.824999809 5.593999863 THRN 1 o' O -0.380 +CB 18.170000076 12.703000069 5.336999893 THRN 1 c1 C -0.070 +HB 18.120826721 13.621001244 5.922624588 THRN 1 h H 0.100 +OG1 19.333999634 12.829000473 4.462999821 THRN 1 oh O -0.380 +HG1 19.691650391 13.794054985 4.503693104 THRN 1 ho H 0.350 +CG2 18.149999619 11.545999527 6.303999901 THRN 1 c3 C -0.300 +HG21 19.007284164 11.616475105 6.973474979 THRN 1 h H 0.100 +HG22 17.230155945 11.575787544 6.888035774 THRN 1 h H 0.100 +HG23 18.198083878 10.608263016 5.750428200 THRN 1 h H 0.100 +N 15.114999771 11.555000305 5.264999866 THR 2 n N -0.500 +HN 15.528337479 10.717791557 4.830105782 THR 2 hn H 0.280 +CA 13.855999947 11.468999863 6.065999985 THR 2 ca C 0.120 +HA 13.508913994 12.491562843 6.214313030 THR 2 h H 0.100 +C 14.163999557 10.784999847 7.379000187 THR 2 c' C 0.380 +O 14.993000031 9.862000465 7.442999840 THR 2 o' O -0.380 +CB 12.732000351 10.711000443 5.261000156 THR 2 c1 C -0.070 +HB 11.753349304 10.621357918 5.732493877 THR 2 h H 0.100 +OG1 13.307999611 9.439000130 4.926000118 THR 2 oh O -0.380 +HG1 12.585855484 8.833214760 4.510751247 THR 2 ho H 0.350 +CG2 12.484000206 11.442000389 3.894999981 THR 2 c3 C -0.300 +HG21 11.803796768 10.849267006 3.283370495 THR 2 h H 0.100 +HG22 12.044157028 12.421771049 4.081242085 THR 2 h H 0.100 +HG23 13.431519508 11.563512802 3.370076180 THR 2 h H 0.100 +N 13.487999916 11.241000175 8.416999817 CYS 3 n N -0.500 +HN 12.810626030 12.002311707 8.267102242 CYS 3 hn H 0.280 +CA 13.659999847 10.706999779 9.786999702 CYS 3 ca C 0.120 +HA 14.238283157 9.783084869 9.778588295 CYS 3 h H 0.100 +C 12.269000053 10.430999756 10.322999954 CYS 3 c' C 0.380 +O 11.392999649 11.307999611 10.185000420 CYS 3 o' O -0.380 +CB 14.368000031 11.748000145 10.690999985 CYS 3 c2 C -0.300 +HB1 13.670405388 12.570071220 10.851186752 CYS 3 h H 0.100 +HB2 14.606354713 11.254445076 11.633172989 CYS 3 h H 0.100 +SG 15.885000229 12.425999641 10.015999794 CYS 3 s1 S 0.100 +N 12.019000053 9.272000313 10.928000450 CYS 4 n N -0.500 +HN 12.770128250 8.579818726 11.060630798 CYS 4 hn H 0.280 +CA 10.645999908 8.991000175 11.407999992 CYS 4 ca C 0.120 +HA 10.045209885 9.855814934 11.126492500 CYS 4 h H 0.100 +C 10.654000282 8.793000221 12.918999672 CYS 4 c' C 0.380 +O 11.659000397 8.295999527 13.491000175 CYS 4 o' O -0.380 +CB 10.057000160 7.751999855 10.682000160 CYS 4 c2 C -0.300 +HB1 10.731808662 6.925758839 10.905740738 CYS 4 h H 0.100 +HB2 9.122684479 7.521792412 11.194015503 CYS 4 h H 0.100 +SG 9.836999893 8.017999649 8.904000282 CYS 4 s1 S 0.100 +N 9.560999870 9.107999802 13.562999725 PRO 5 n N -0.420 +CA 9.447999954 9.034000397 15.012000084 PRO 5 ca C 0.060 +HA 10.341467857 9.534400940 15.385380745 PRO 5 h H 0.100 +CD 8.366000175 9.803999901 12.958000183 PRO 5 c2 C 0.060 +HD1 8.002507210 9.270477295 12.079748154 PRO 5 h H 0.100 +HD2 8.616027832 10.819077492 12.649448395 PRO 5 h H 0.100 +C 9.288000107 7.670000076 15.605999947 PRO 5 c' C 0.380 +O 9.489999771 7.519000053 16.819000244 PRO 5 o' O -0.380 +CB 8.229999542 9.956999779 15.345000267 PRO 5 c2 C -0.200 +HB1 7.714309216 9.644173622 16.252912521 PRO 5 h H 0.100 +HB2 8.527364731 10.997467041 15.475772858 PRO 5 h H 0.100 +CG 7.337999821 9.786000252 14.114000320 PRO 5 c2 C -0.200 +HG1 6.782078266 8.848659515 14.135046959 PRO 5 h H 0.100 +HG2 6.614880562 10.595389366 14.013560295 PRO 5 h H 0.100 +N 8.875000000 6.685999870 14.795999527 SER 6 n N -0.500 +HN 8.693690300 6.898229599 13.804543495 SER 6 hn H 0.280 +CA 8.673000336 5.314000130 15.279000282 SER 6 ca C 0.120 +HA 9.487320900 5.098019123 15.970617294 SER 6 h H 0.100 +C 8.753000259 4.375999928 14.083000183 SER 6 c' C 0.380 +O 8.725999832 4.857999802 12.923000336 SER 6 o' O -0.380 +CB 7.340000153 5.120999813 15.996000290 SER 6 c2 C -0.170 +HB1 7.303732872 4.135610104 16.460533142 SER 6 h H 0.100 +HB2 7.204785347 5.896010399 16.750438690 SER 6 h H 0.100 +OG 6.274000168 5.219999790 15.031000137 SER 6 oh O -0.380 +HG 6.086399078 6.211903572 14.826469421 SER 6 ho H 0.350 +N 8.880999565 3.075000048 14.357999802 ILE 7 n N -0.500 +HN 8.958233833 2.761164188 15.335978508 ILE 7 hn H 0.280 +CA 8.911999702 2.082999945 13.258000374 ILE 7 ca C 0.120 +HA 9.752125740 2.304961205 12.599957466 ILE 7 h H 0.100 +C 7.580999851 2.089999914 12.505999565 ILE 7 c' C 0.380 +O 7.670000076 2.030999899 11.244999886 ILE 7 o' O -0.380 +CB 9.206999779 0.676999986 13.923999786 ILE 7 c1 C -0.100 +HB 8.631069183 0.572530746 14.843504906 ILE 7 h H 0.100 +CG1 10.713999748 0.702000022 14.312000275 ILE 7 c2 C -0.200 +HG11 11.291265488 0.728613675 13.387794495 ILE 7 h H 0.100 +HG12 10.887344360 1.603095889 14.900283813 ILE 7 h H 0.100 +CG2 8.810999870 -0.476999998 12.968999863 ILE 7 c3 C -0.300 +HG21 9.032923698 -1.433422685 13.442394257 ILE 7 h H 0.100 +HG22 7.744652271 -0.418968171 12.750744820 ILE 7 h H 0.100 +HG23 9.376438141 -0.391609550 12.041049957 ILE 7 h H 0.100 +CD1 11.185000420 -0.515999973 15.142000198 ILE 7 c3 C -0.300 +HD11 11.020709038 -1.430322766 14.571805000 ILE 7 h H 0.100 +HD12 12.246717453 -0.414458960 15.366830826 ILE 7 h H 0.100 +HD13 10.619837761 -0.562440276 16.072879791 ILE 7 h H 0.100 +N 6.458000183 2.161999941 13.159000397 VAL 8 n N -0.500 +HN 6.476118088 2.187154531 14.188533783 VAL 8 hn H 0.280 +CA 5.144999981 2.209000111 12.453000069 VAL 8 ca C 0.120 +HA 5.026936531 1.265246391 11.920561790 VAL 8 h H 0.100 +C 5.114999771 3.378999949 11.461000443 VAL 8 c' C 0.380 +O 4.664000034 3.267999887 10.343000412 VAL 8 o' O -0.380 +CB 3.994999886 2.354000092 13.477999687 VAL 8 c1 C -0.100 +HB 4.418568611 3.051678419 14.200449944 VAL 8 h H 0.100 +CG1 2.716000080 2.891000032 12.869000435 VAL 8 c3 C -0.300 +HG11 1.981043458 3.059607983 13.656088829 VAL 8 h H 0.100 +HG12 2.923026085 3.831490993 12.358395576 VAL 8 h H 0.100 +HG13 2.322393417 2.168816090 12.153719902 VAL 8 h H 0.100 +CG2 3.757999897 1.031999946 14.208000183 VAL 8 c3 C -0.300 +HG21 3.374393702 0.292122275 13.505486488 VAL 8 h H 0.100 +HG22 4.697329521 0.676970363 14.631930351 VAL 8 h H 0.100 +HG23 3.033046246 1.182916164 15.007855415 VAL 8 h H 0.100 +N 5.605999947 4.546000004 11.940999985 ALA 9 n N -0.500 +HN 5.984637260 4.591287613 12.897809029 ALA 9 hn H 0.280 +CA 5.598000050 5.767000198 11.081999779 ALA 9 ca C 0.120 +HA 4.565777779 5.921326160 10.767674446 ALA 9 h H 0.100 +C 6.440999985 5.526999950 9.850000381 ALA 9 c' C 0.380 +O 6.052000046 5.933000088 8.744000435 ALA 9 o' O -0.380 +CB 6.021999836 6.977000237 11.890999794 ALA 9 c3 C -0.300 +HB1 5.950239658 7.871601582 11.272420883 ALA 9 h H 0.100 +HB2 5.369528770 7.081964016 12.757813454 ALA 9 h H 0.100 +HB3 7.051515102 6.848640919 12.225253105 ALA 9 h H 0.100 +N 7.646999836 4.908999920 10.005000114 ARG 10 n N -0.500 +HN 7.968383789 4.648912430 10.948380470 ARG 10 hn H 0.280 +CA 8.496000290 4.609000206 8.836999893 ARG 10 ca C 0.120 +HA 8.672454834 5.551135063 8.318015099 ARG 10 h H 0.100 +C 7.797999859 3.608999968 7.875999928 ARG 10 c' C 0.380 +O 7.877999783 3.778000116 6.651000023 ARG 10 o' O -0.380 +CB 9.847000122 4.019999981 9.305000305 ARG 10 c2 C -0.200 +HB1 10.292553902 4.780714035 9.946011543 ARG 10 h H 0.110 +HB2 9.592742920 3.191395044 9.965959549 ARG 10 h H 0.110 +CG 10.751999855 3.607000113 8.149000168 ARG 10 c2 C -0.200 +HG1 11.631093979 3.136696339 8.589575768 ARG 10 h H 0.130 +HG2 10.187005997 2.897431850 7.544521332 ARG 10 h H 0.130 +CD 11.225999832 4.698999882 7.243999958 ARG 10 c2 C -0.160 +HD1 11.795847893 4.300052166 6.404825211 ARG 10 h H 0.130 +HD2 10.397437096 5.319350719 6.902313709 ARG 10 h H 0.130 +NE 12.142999649 5.571000099 8.034999847 ARG 10 n N -0.560 +CZ 12.758000374 6.609000206 7.442999840 ARG 10 cr C 0.380 +NH1 12.538999557 6.932000160 6.157999992 ARG 10 n2 N -0.560 +HH11 11.887275696 6.371951103 5.590105534 ARG 10 hn H 0.280 +HH12 13.022671700 7.739827156 5.740416050 ARG 10 hn H 0.280 +NH2 13.600999832 7.322000027 8.201999664 ARG 10 n2 N -0.560 +HH21 13.756224632 7.059009075 9.185687065 ARG 10 hn H 0.280 +HH22 14.093895912 8.133021355 7.801752567 ARG 10 hn H 0.280 +N 7.185999870 2.582000017 8.444999695 SER 11 n N -0.500 +HN 7.181996822 2.472300768 9.469133377 SER 11 hn H 0.280 +CA 6.500000000 1.583999991 7.565000057 SER 11 ca C 0.120 +HA 7.232992172 1.158654571 6.879504681 SER 11 h H 0.100 +C 5.381999969 2.312999964 6.772999763 SER 11 c' C 0.380 +O 5.212999821 2.016000032 5.557000160 SER 11 o' O -0.380 +CB 5.907999992 0.462000012 8.399999619 SER 11 c2 C -0.170 +HB1 5.275885105 0.867496729 9.190001488 SER 11 h H 0.100 +HB2 5.339412212 -0.222457558 7.770455360 SER 11 h H 0.100 +OG 6.989999771 -0.272000015 9.012000084 SER 11 oh O -0.380 +HG 6.754035950 -0.477917194 9.993233681 SER 11 ho H 0.350 +N 4.647999763 3.181999922 7.446000099 ASN 12 n N -0.500 +HN 4.830713749 3.344167471 8.446608543 ASN 12 hn H 0.280 +CA 3.545000076 3.934999943 6.750999928 ASN 12 ca C 0.120 +HA 2.931945086 3.139469147 6.327450275 ASN 12 h H 0.100 +C 4.106999874 4.850999832 5.690999985 ASN 12 c' C 0.380 +O 3.536000013 5.000999928 4.617000103 ASN 12 o' O -0.380 +CB 2.663000107 4.677000046 7.748000145 ASN 12 c2 C -0.200 +HB1 3.340831280 5.294844151 8.336993217 ASN 12 h H 0.100 +HB2 2.070847750 5.373784065 7.154748440 ASN 12 h H 0.100 +CG 1.802000046 3.734999895 8.609999657 ASN 12 c' C 0.380 +OD1 1.567000031 2.612999916 8.164999962 ASN 12 o' O -0.380 +ND2 1.394000053 4.251999855 9.767000198 ASN 12 n2 N -0.560 +HD21 1.661958218 5.212530613 10.024837494 ASN 12 hn H 0.280 +HD22 0.810311615 3.691485643 10.404206276 ASN 12 hn H 0.280 +N 5.258999825 5.498000145 6.005000114 PHE 13 n N -0.500 +HN 5.665558815 5.373039246 6.943080425 PHE 13 hn H 0.280 +CA 5.928999901 6.357999802 5.054999828 PHE 13 ca C 0.120 +HA 5.242126465 7.176824093 4.840915680 PHE 13 h H 0.100 +C 6.303999901 5.578000069 3.799000025 PHE 13 c' C 0.380 +O 6.136000156 6.072000027 2.653000116 PHE 13 o' O -0.380 +CB 7.183000088 6.993999958 5.754000187 PHE 13 c2 C -0.200 +HB1 6.822110653 7.422051907 6.689217091 PHE 13 h H 0.100 +HB2 7.827757359 6.160566807 6.032885551 PHE 13 h H 0.100 +CG 7.883999825 8.005999565 4.882999897 PHE 13 cp C 0.000 +CD1 8.906000137 7.585999966 4.026999950 PHE 13 cp C -0.100 +HD1 9.200509071 6.536970615 3.996972561 PHE 13 h H 0.100 +CD2 7.532000065 9.373000145 4.982999802 PHE 13 cp C -0.100 +HD2 6.777885437 9.706417084 5.695912361 PHE 13 h H 0.100 +CE1 9.560000420 8.538999557 3.194000006 PHE 13 cp C -0.100 +HE1 10.356478691 8.246096611 2.509945869 PHE 13 h H 0.100 +CE2 8.175999641 10.281000137 4.144999981 PHE 13 cp C -0.100 +HE2 7.907211304 11.336964607 4.173122406 PHE 13 h H 0.100 +CZ 9.140999794 9.845000267 3.292000055 PHE 13 cp C -0.100 +HZ 9.614526749 10.580624580 2.641823530 PHE 13 h H 0.100 +N 6.900000095 4.389999866 3.989000082 ASN 14 n N -0.500 +HN 7.056817055 4.026083469 4.939722538 ASN 14 hn H 0.280 +CA 7.330999851 3.607000113 2.790999889 ASN 14 ca C 0.120 +HA 8.025202751 4.266238213 2.269859314 ASN 14 h H 0.100 +C 6.116000175 3.210000038 1.914999962 ASN 14 c' C 0.380 +O 6.239999771 3.144000053 0.684000015 ASN 14 o' O -0.380 +CB 8.145000458 2.404000044 3.240000010 ASN 14 c2 C -0.200 +HB1 7.607684612 1.901341796 4.044192791 ASN 14 h H 0.100 +HB2 8.238607407 1.714848042 2.400710344 ASN 14 h H 0.100 +CG 9.555000305 2.855999947 3.730000019 ASN 14 c' C 0.380 +OD1 10.012999535 3.894999981 3.322999954 ASN 14 o' O -0.380 +ND2 10.119999886 1.955999970 4.539000034 ASN 14 n2 N -0.560 +HD21 9.602790833 1.105753064 4.804471970 ASN 14 hn H 0.280 +HD22 11.072957993 2.112127066 4.897321224 ASN 14 hn H 0.280 +N 4.993000031 2.927000046 2.571000099 VAL 15 n N -0.500 +HN 4.955123901 2.932416916 3.600289106 VAL 15 hn H 0.280 +CA 3.782000065 2.598999977 1.741999984 VAL 15 ca C 0.120 +HA 4.121348858 1.813766837 1.066462040 VAL 15 h H 0.100 +C 3.296000004 3.871000051 1.003999949 VAL 15 c' C 0.380 +O 2.947000027 3.816999912 -0.188999996 VAL 15 o' O -0.380 +CB 2.697999954 1.952999949 2.608000040 VAL 15 c1 C -0.100 +HB 2.505213737 2.550559521 3.498986244 VAL 15 h H 0.100 +CG1 1.383999944 1.825999975 1.805999994 VAL 15 c3 C -0.300 +HG11 0.627347350 1.339950681 2.421900034 VAL 15 h H 0.100 +HG12 1.035640240 2.818121433 1.518877268 VAL 15 h H 0.100 +HG13 1.560454965 1.230180860 0.910475850 VAL 15 h H 0.100 +CG2 3.174000025 0.532999992 3.005000114 VAL 15 c3 C -0.300 +HG21 3.344338417 -0.058414809 2.105381727 VAL 15 h H 0.100 +HG22 4.101772785 0.605659664 3.572501659 VAL 15 h H 0.100 +HG23 2.411232710 0.051358268 3.616807222 VAL 15 h H 0.100 +N 3.321000099 4.986999989 1.720000029 CYS 16 n N -0.500 +HN 3.642014980 4.956790447 2.698231459 CYS 16 hn H 0.280 +CA 2.890000105 6.284999847 1.126000047 CYS 16 ca C 0.120 +HA 1.819724441 6.204565048 0.935894310 CYS 16 h H 0.100 +C 3.687000036 6.597000122 -0.111000001 CYS 16 c' C 0.380 +O 3.200000048 7.146999836 -1.103000045 CYS 16 o' O -0.380 +CB 3.039000034 7.368999958 2.240000010 CYS 16 c2 C -0.300 +HB1 2.427302361 7.046223164 3.082461596 CYS 16 h H 0.100 +HB2 4.076938152 7.344151497 2.571914196 CYS 16 h H 0.100 +SG 2.559000015 9.013999939 1.649000049 CYS 16 s1 S 0.100 +N 4.997000217 6.227000237 -0.100000001 ARG 17 n N -0.500 +HN 5.366806507 5.742030144 0.730028629 ARG 17 hn H 0.280 +CA 5.894999981 6.488999844 -1.213000059 ARG 17 ca C 0.120 +HA 5.606140137 7.505477905 -1.480268955 ARG 17 h H 0.100 +C 5.737999916 5.559999943 -2.408999920 ARG 17 c' C 0.380 +O 6.228000164 5.901000023 -3.506999969 ARG 17 o' O -0.380 +CB 7.369999886 6.506999969 -0.731000006 ARG 17 c2 C -0.200 +HB1 7.554117680 5.576966763 -0.193190947 ARG 17 h H 0.110 +HB2 8.006169319 6.572014809 -1.613701701 ARG 17 h H 0.110 +CG 7.717000008 7.686999798 0.206000000 ARG 17 c2 C -0.200 +HG1 6.892404079 7.845237732 0.901055515 ARG 17 h H 0.130 +HG2 8.617112160 7.442208767 0.769892812 ARG 17 h H 0.130 +CD 7.948999882 8.946999550 -0.615000010 ARG 17 c2 C -0.160 +HD1 7.120620728 9.063755989 -1.313753128 ARG 17 h H 0.130 +HD2 7.958537579 9.803778648 0.058749799 ARG 17 h H 0.130 +NE 9.211999893 8.855999947 -1.337000012 ARG 17 n N -0.560 +CZ 9.536999702 9.532999992 -2.430999994 ARG 17 cr C 0.380 +NH1 8.659000397 10.350000381 -3.032000065 ARG 17 n2 N -0.560 +HH11 7.687877178 10.401560783 -2.692646742 ARG 17 hn H 0.280 +HH12 8.956042290 10.925786018 -3.832710981 ARG 17 hn H 0.280 +NH2 10.793000221 9.491000175 -2.898999929 ARG 17 n2 N -0.560 +HH21 11.487204552 8.872345924 -2.456000090 ARG 17 hn H 0.280 +HH22 11.063426018 10.077307701 -3.701504469 ARG 17 hn H 0.280 +N 5.051000118 4.410999775 -2.203999996 LEU 18 n N -0.500 +HN 4.617259026 4.215945244 -1.290368676 LEU 18 hn H 0.280 +CA 4.933000088 3.430999994 -3.325999975 LEU 18 ca C 0.120 +HA 5.980045319 3.132587433 -3.378404140 LEU 18 h H 0.100 +C 4.396999836 4.013999939 -4.619999886 LEU 18 c' C 0.380 +O 4.987999916 3.755000114 -5.686999798 LEU 18 o' O -0.380 +CB 4.196000099 2.184000015 -2.862999916 LEU 18 c2 C -0.200 +HB1 3.339328766 2.530950308 -2.285211325 LEU 18 h H 0.100 +HB2 3.882649422 1.660040379 -3.765982628 LEU 18 h H 0.100 +CG 4.960000038 1.177999973 -1.991000056 LEU 18 c1 C -0.100 +HG 5.379372120 1.654240489 -1.104759574 LEU 18 h H 0.100 +CD1 3.907000065 0.097000003 -1.633999944 LEU 18 c3 C -0.300 +HD11 4.372385025 -0.676563323 -1.023166656 LEU 18 h H 0.100 +HD12 3.089181185 0.555318415 -1.077927470 LEU 18 h H 0.100 +HD13 3.518241882 -0.348654836 -2.549619913 LEU 18 h H 0.100 +CD2 6.129000187 0.606000006 -2.767999887 LEU 18 c3 C -0.300 +HD21 5.767732143 0.166402578 -3.697698832 LEU 18 h H 0.100 +HD22 6.839241505 1.401178122 -2.994605541 LEU 18 h H 0.100 +HD23 6.621874809 -0.161501810 -2.171245098 LEU 18 h H 0.100 +N 3.328999996 4.795000076 -4.543000221 PRO 19 n N -0.420 +CA 2.792000055 5.375999928 -5.796999931 PRO 19 ca C 0.060 +HA 2.750592709 4.562232971 -6.520994663 PRO 19 h H 0.100 +CD 2.421000004 4.940999985 -3.407999992 PRO 19 c2 C 0.060 +HD1 2.893075705 5.502179623 -2.601574659 PRO 19 h H 0.100 +HD2 2.129873276 3.967023134 -3.014662504 PRO 19 h H 0.100 +C 3.572999954 6.539999962 -6.322000027 PRO 19 c' C 0.380 +O 3.259999990 7.045000076 -7.421999931 PRO 19 o' O -0.380 +CB 1.358000040 5.765999794 -5.472000122 PRO 19 c2 C -0.200 +HB1 1.137144327 6.795158386 -5.755116940 PRO 19 h H 0.100 +HB2 0.636163235 5.061525822 -5.885241508 PRO 19 h H 0.100 +CG 1.223000050 5.693999767 -3.993000031 PRO 19 c2 C -0.200 +HG1 1.192069173 6.702612400 -3.580879211 PRO 19 h H 0.100 +HG2 0.303467065 5.167813301 -3.736705542 PRO 19 h H 0.100 +N 4.565000057 7.046999931 -5.559000015 GLY 20 n N -0.500 +HN 4.763685703 6.625352859 -4.640502453 GLY 20 hn H 0.280 +CA 5.366000175 8.190999985 -6.018000126 GLY 20 cg C 0.020 +HA1 6.411324024 7.914688587 -5.879978657 GLY 20 h H 0.100 +HA2 5.204787731 8.272821426 -7.092902660 GLY 20 h H 0.100 +C 5.006999969 9.480999947 -5.280000210 GLY 20 c' C 0.380 +O 5.534999847 10.510000229 -5.730000019 GLY 20 o' O -0.380 +N 4.181000233 9.437999725 -4.262000084 THR 21 n N -0.500 +HN 3.805485964 8.521671295 -3.978747845 THR 21 hn H 0.280 +CA 3.766999960 10.609000206 -3.513000011 THR 21 ca C 0.120 +HA 3.186850548 11.287978172 -4.137912750 THR 21 h H 0.100 +C 5.017000198 11.397000313 -3.042000055 THR 21 c' C 0.380 +O 5.947000027 10.756999969 -2.523000002 THR 21 o' O -0.380 +CB 2.992000103 10.187999725 -2.224999905 THR 21 c1 C -0.070 +HB 3.722551346 9.746408463 -1.547215223 THR 21 h H 0.100 +OG1 2.051000118 9.144000053 -2.622999907 THR 21 oh O -0.380 +HG1 1.135602355 9.567562103 -2.831667185 THR 21 ho H 0.350 +CG2 2.259999990 11.348999977 -1.550999999 THR 21 c3 C -0.300 +HG21 1.741620898 10.986124992 -0.663473487 THR 21 h H 0.100 +HG22 2.980043650 12.114913940 -1.262877345 THR 21 h H 0.100 +HG23 1.535783529 11.774766922 -2.245502472 THR 21 h H 0.100 +N 4.971000195 12.703000069 -3.176000118 PRO 22 n N -0.420 +CA 6.143000126 13.512999535 -2.696000099 PRO 22 ca C 0.060 +HA 7.038496494 13.344851494 -3.294257641 PRO 22 h H 0.100 +CD 3.963999987 13.567000389 -3.811000109 PRO 22 c2 C 0.060 +HD1 3.145355940 13.595741272 -3.091906309 PRO 22 h H 0.100 +HD2 3.722736835 13.055393219 -4.742746353 PRO 22 h H 0.100 +C 6.400000095 13.232999802 -1.225000024 PRO 22 c' C 0.380 +O 5.485000134 13.060999870 -0.381999999 PRO 22 o' O -0.380 +CB 5.703000069 14.968999863 -2.920000076 PRO 22 c2 C -0.200 +HB1 5.180837631 15.406009674 -2.068842649 PRO 22 h H 0.100 +HB2 6.486554623 15.606681824 -3.329272270 PRO 22 h H 0.100 +CG 4.676000118 14.892999649 -3.996000051 PRO 22 c2 C -0.200 +HG1 3.913127184 15.665482521 -3.899067879 PRO 22 h H 0.100 +HG2 5.117558002 14.866248131 -4.992198467 PRO 22 h H 0.100 +N 7.728000164 13.296999931 -0.921000004 GLU 23 n N -0.500 +HN 8.435604095 13.473001480 -1.648475647 GLU 23 hn H 0.280 +CA 8.114000320 13.102999687 0.500000000 GLU 23 ca C 0.120 +HA 7.816065788 12.094260216 0.785972416 GLU 23 h H 0.100 +C 7.427000046 14.072999954 1.409999967 GLU 23 c' C 0.380 +O 7.035999775 13.682000160 2.539999962 GLU 23 o' O -0.380 +CB 9.647999763 13.284999847 0.660000026 GLU 23 c2 C -0.200 +HB1 9.905550957 14.228507996 0.178793058 GLU 23 h H 0.100 +HB2 9.841214180 13.411215782 1.725287557 GLU 23 h H 0.100 +CG 10.439999580 12.093000412 0.063000001 GLU 23 c2 C -0.200 +HG1 9.979146957 11.185737610 0.453625947 GLU 23 h H 0.100 +HG2 10.252198219 12.100539207 -1.010673165 GLU 23 h H 0.100 +CD 11.940999985 12.170000076 0.391000003 GLU 23 c' C 0.380 +OE1 12.416000366 13.225000381 0.680999994 GLU 23 o' O -0.350 +OE2 12.538999557 11.069999695 0.291999996 GLU 23 oh O -0.380 +HE2 11.852339745 10.318097115 0.136945918 GLU 23 ho H 0.350 +N 7.211999893 15.333999634 0.966000021 ALA 24 n N -0.500 +HN 7.454528332 15.605654716 0.002525384 ALA 24 hn H 0.280 +CA 6.613999844 16.316999435 1.912999988 ALA 24 ca C 0.120 +HA 7.281579018 16.350204468 2.774008274 ALA 24 h H 0.100 +C 5.211999893 15.935999870 2.349999905 ALA 24 c' C 0.380 +O 4.782000065 16.166000366 3.494999886 ALA 24 o' O -0.380 +CB 6.605000019 17.694999695 1.246000051 ALA 24 c3 C -0.300 +HB1 6.237848759 18.439016342 1.952922821 ALA 24 h H 0.100 +HB2 7.617130280 17.956361771 0.937162876 ALA 24 h H 0.100 +HB3 5.953601360 17.672107697 0.372354269 ALA 24 h H 0.100 +N 4.445000172 15.317999840 1.404999971 ILE 25 n N -0.500 +HN 4.817237854 15.149471283 0.459517360 ILE 25 hn H 0.280 +CA 3.073999882 14.894000053 1.756000042 ILE 25 ca C 0.120 +HA 2.651019573 15.738821983 2.299565554 ILE 25 h H 0.100 +C 3.085000038 13.642999649 2.644999981 ILE 25 c' C 0.380 +O 2.315000057 13.522999763 3.578000069 ILE 25 o' O -0.380 +CB 2.203999996 14.637000084 0.462000012 ILE 25 c1 C -0.100 +HB 2.766484499 14.064008713 -0.275151134 ILE 25 h H 0.100 +CG1 1.815000057 16.048000336 -0.128999993 ILE 25 c2 C -0.200 +HG11 2.730222702 16.635150909 -0.204643890 ILE 25 h H 0.100 +HG12 1.443681121 15.888158798 -1.141261339 ILE 25 h H 0.100 +CG2 0.902999997 13.864000320 0.810999990 ILE 25 c3 C -0.300 +HG21 0.304098606 13.734000206 -0.090398379 ILE 25 h H 0.100 +HG22 1.159095764 12.886850357 1.220502138 ILE 25 h H 0.100 +HG23 0.331401974 14.427850723 1.548189402 ILE 25 h H 0.100 +CD1 0.755999982 16.760999680 0.757000029 ILE 25 c3 C -0.300 +HD11 1.158126354 16.905153275 1.759802103 ILE 25 h H 0.100 +HD12 0.510290921 17.729721069 0.321907312 ILE 25 h H 0.100 +HD13 -0.144283146 16.148948669 0.811632454 ILE 25 h H 0.100 +N 4.032000065 12.763999939 2.312999964 CYS 26 n N -0.500 +HN 4.636651039 12.911288261 1.492266655 CYS 26 hn H 0.280 +CA 4.179999828 11.548999786 3.187000036 CYS 26 ca C 0.120 +HA 3.168948889 11.146821976 3.251257181 CYS 26 h H 0.100 +C 4.631999969 11.944000244 4.596000195 CYS 26 c' C 0.380 +O 4.227000237 11.251999855 5.546999931 CYS 26 o' O -0.380 +CB 5.038000107 10.517999649 2.539000034 CYS 26 c2 C -0.300 +HB1 5.986673355 10.992624283 2.288298368 CYS 26 h H 0.100 +HB2 5.186637402 9.715300560 3.261275530 CYS 26 h H 0.100 +SG 4.348999977 9.793999672 1.021999955 CYS 26 s1 S 0.100 +N 5.407999992 13.012000084 4.693999767 ALA 27 n N -0.500 +HN 5.691634178 13.513016701 3.839930773 ALA 27 hn H 0.280 +CA 5.879000187 13.501999855 6.026000023 ALA 27 ca C 0.120 +HA 6.445541859 12.670074463 6.444367886 ALA 27 h H 0.100 +C 4.696000099 13.907999992 6.881999969 ALA 27 c' C 0.380 +O 4.527999878 13.421999931 8.024999619 ALA 27 o' O -0.380 +CB 6.880000114 14.614999771 5.829999924 ALA 27 c3 C -0.300 +HB1 7.267490864 14.930619240 6.798676968 ALA 27 h H 0.100 +HB2 7.702079296 14.259757042 5.208639622 ALA 27 h H 0.100 +HB3 6.394177914 15.459349632 5.340969563 ALA 27 h H 0.100 +N 3.826999903 14.802000046 6.357999802 THR 28 n N -0.500 +HN 3.955853701 15.176399231 5.407146454 THR 28 hn H 0.280 +CA 2.690999985 15.220999718 7.193999767 THR 28 ca C 0.120 +HA 3.191283464 15.484881401 8.125762939 THR 28 h H 0.100 +C 1.672000051 14.131999969 7.434000015 THR 28 c' C 0.380 +O 0.947000027 14.112000465 8.468000412 THR 28 o' O -0.380 +CB 1.985999942 16.520000458 6.613999844 THR 28 c1 C -0.070 +HB 1.055821180 16.708566666 7.150013447 THR 28 h H 0.100 +OG1 1.664000034 16.221000671 5.230000019 THR 28 oh O -0.380 +HG1 1.387834191 17.087430954 4.746335030 THR 28 ho H 0.350 +CG2 2.914000034 17.739000320 6.699999809 THR 28 c3 C -0.300 +HG21 2.420290470 18.604087830 6.257310867 THR 28 h H 0.100 +HG22 3.144372940 17.947925568 7.744690895 THR 28 h H 0.100 +HG23 3.837480545 17.532133102 6.159175873 THR 28 h H 0.100 +N 1.621000051 13.189999580 6.511000156 TYR 29 n N -0.500 +HN 2.223951578 13.259345055 5.678810120 TYR 29 hn H 0.280 +CA 0.714999974 12.045000076 6.657000065 TYR 29 ca C 0.120 +HA -0.294524491 12.413607597 6.838903904 TYR 29 h H 0.100 +C 1.125000000 11.125000000 7.815000057 TYR 29 c' C 0.380 +O 0.286000013 10.631999969 8.545000076 TYR 29 o' O -0.380 +CB 0.754999995 11.229000092 5.322000027 TYR 29 c2 C -0.200 +HB1 0.514248192 11.922528267 4.516296864 TYR 29 h H 0.100 +HB2 1.786919236 10.911371231 5.172484398 TYR 29 h H 0.100 +CG -0.202999994 10.043999672 5.354000092 TYR 29 cp C 0.000 +CD1 -1.547000051 10.336999893 5.644999981 TYR 29 cp C -0.100 +HD1 -1.844175816 11.365451813 5.850120068 TYR 29 h H 0.100 +CD2 0.193000004 8.750000000 5.099999905 TYR 29 cp C -0.100 +HD2 1.231727839 8.520407677 4.862445831 TYR 29 h H 0.100 +CE1 -2.496000051 9.329000473 5.672999859 TYR 29 cp C -0.100 +HE1 -3.542724609 9.551148415 5.880649567 TYR 29 h H 0.100 +CE2 -0.800999999 7.704999924 5.156000137 TYR 29 cp C -0.100 +HE2 -0.521442473 6.666428089 4.979036331 TYR 29 h H 0.100 +CZ -2.078999996 8.031000137 5.429999828 TYR 29 cp C 0.030 +OH -3.096999884 7.057000160 5.458000183 TYR 29 oh O -0.380 +HH -4.016462326 7.520978928 5.472573757 TYR 29 ho H 0.350 +N 2.470000029 10.984000206 7.994999886 THR 30 n N -0.500 +HN 3.124760151 11.572608948 7.460463524 THR 30 hn H 0.280 +CA 2.986000061 9.994000435 8.949999809 THR 30 ca C 0.120 +HA 2.109365702 9.410336494 9.230978012 THR 30 h H 0.100 +C 3.608999968 10.505000114 10.229999542 THR 30 c' C 0.380 +O 3.766000032 9.715000153 11.185999870 THR 30 o' O -0.380 +CB 4.076000214 9.102999687 8.225000381 THR 30 c1 C -0.070 +HB 4.516047001 8.447491646 8.976511002 THR 30 h H 0.100 +OG1 5.125000000 10.027000427 7.823999882 THR 30 oh O -0.380 +HG1 5.989885330 9.809993744 8.339540482 THR 30 ho H 0.350 +CG2 3.493000031 8.324000359 7.034999847 THR 30 c3 C -0.300 +HG21 4.283595562 7.746788025 6.555538177 THR 30 h H 0.100 +HG22 2.714145184 7.648486614 7.388787270 THR 30 h H 0.100 +HG23 3.067262888 9.023551941 6.315641403 THR 30 h H 0.100 +N 3.983999968 11.763999939 10.241000175 GLY 31 n N -0.500 +HN 3.725119591 12.370410919 9.449706078 GLY 31 hn H 0.280 +CA 4.769000053 12.336000443 11.359999657 GLY 31 cg C 0.020 +HA1 4.444449425 13.369131088 11.484130859 GLY 31 h H 0.100 +HA2 4.479221344 11.798232079 12.262736320 GLY 31 h H 0.100 +C 6.255000114 12.243000031 11.105999947 GLY 31 c' C 0.380 +O 7.037000179 12.750000000 11.954000473 GLY 31 o' O -0.380 +N 6.710000038 11.630999565 9.991999626 CYS 32 n N -0.500 +HN 6.054100990 11.116460800 9.387064934 CYS 32 hn H 0.280 +CA 8.140000343 11.694000244 9.635000229 CYS 32 ca C 0.120 +HA 8.678412437 11.410507202 10.539347649 CYS 32 h H 0.100 +C 8.500000000 13.140999794 9.206000328 CYS 32 c' C 0.380 +O 7.580999851 13.949000359 8.944000244 CYS 32 o' O -0.380 +CB 8.503999710 10.685999870 8.529999733 CYS 32 c2 C -0.300 +HB1 7.987734795 10.995699883 7.621343136 CYS 32 h H 0.100 +HB2 9.584586143 10.726516724 8.392916679 CYS 32 h H 0.100 +SG 8.048000336 8.987000465 8.880999565 CYS 32 s1 S 0.100 +N 9.793000221 13.409999847 9.173000336 ILE 33 n N -0.500 +HN 10.471553802 12.667460442 9.394585609 ILE 33 hn H 0.280 +CA 10.279999733 14.760000229 8.822999954 ILE 33 ca C 0.120 +HA 9.389740944 15.283022881 8.473735809 ILE 33 h H 0.100 +C 11.345999718 14.657999992 7.743000031 ILE 33 c' C 0.380 +O 11.970999718 13.583000183 7.552000046 ILE 33 o' O -0.380 +CB 10.789999962 15.534999847 10.085000038 ILE 33 c1 C -0.100 +HB 11.123229027 16.501873016 9.707884789 ILE 33 h H 0.100 +CG1 12.059000015 14.803000450 10.670999527 ILE 33 c2 C -0.200 +HG11 11.743847847 13.842393875 11.078448296 ILE 33 h H 0.100 +HG12 12.756343842 14.617484093 9.854057312 ILE 33 h H 0.100 +CG2 9.684000015 15.685999870 11.137999535 ILE 33 c3 C -0.300 +HG21 10.058896065 16.270494461 11.978191376 ILE 33 h H 0.100 +HG22 8.827452660 16.194667816 10.695638657 ILE 33 h H 0.100 +HG23 9.378940582 14.700247765 11.489184380 ILE 33 h H 0.100 +CD1 12.732999802 15.675999641 11.781000137 ILE 33 c3 C -0.300 +HD11 12.021772385 15.850844383 12.588270187 ILE 33 h H 0.100 +HD12 13.606328964 15.155009270 12.173381805 ILE 33 h H 0.100 +HD13 13.041068077 16.631135941 11.355658531 ILE 33 h H 0.100 +N 11.489999771 15.772999763 7.038000107 ILE 34 n N -0.500 +HN 10.853153229 16.566915512 7.196191311 ILE 34 hn H 0.280 +CA 12.552000046 15.876999855 6.035999775 ILE 34 ca C 0.120 +HA 13.043725967 14.912866592 5.906565666 ILE 34 h H 0.100 +C 13.590000153 16.916999817 6.559999943 ILE 34 c' C 0.380 +O 13.168000221 18.006000519 6.945000172 ILE 34 o' O -0.380 +CB 11.987000465 16.360000610 4.681000233 ILE 34 c1 C -0.100 +HB 11.502662659 17.321004868 4.854168892 ILE 34 h H 0.100 +CG1 10.913999557 15.338000298 4.163000107 ILE 34 c2 C -0.200 +HG11 11.380437851 14.426782608 3.788544178 ILE 34 h H 0.100 +HG12 10.170696259 15.118617058 4.929467201 ILE 34 h H 0.100 +CG2 13.130999565 16.517000198 3.628999949 ILE 34 c3 C -0.300 +HG21 12.714348793 16.881505966 2.690041304 ILE 34 h H 0.100 +HG22 13.869889259 17.228136063 3.998366594 ILE 34 h H 0.100 +HG23 13.608166695 15.551076889 3.463472128 ILE 34 h H 0.100 +CD1 10.151000023 16.024000168 2.937999964 ILE 34 c3 C -0.300 +HD11 10.865941048 16.258329391 2.149300337 ILE 34 h H 0.100 +HD12 9.395269394 15.340338707 2.551244020 ILE 34 h H 0.100 +HD13 9.670580864 16.941936493 3.276658058 ILE 34 h H 0.100 +N 14.855999947 16.493000031 6.535999775 ILE 35 n N -0.500 +HN 15.087069511 15.531770706 6.246958256 ILE 35 hn H 0.280 +CA 15.930000305 17.454000473 6.940999985 ILE 35 ca C 0.120 +HA 15.448633194 18.412040710 7.137327194 ILE 35 h H 0.100 +C 16.913000107 17.549999237 5.818999767 ILE 35 c' C 0.380 +O 17.097000122 16.659999847 4.969999790 ILE 35 o' O -0.380 +CB 16.621999741 16.995000839 8.284999847 ILE 35 c1 C -0.100 +HB 17.372821808 17.751832962 8.512095451 ILE 35 h H 0.100 +CG1 17.360000610 15.651000023 8.067000389 ILE 35 c2 C -0.200 +HG11 16.597890854 14.882443428 7.938127518 ILE 35 h H 0.100 +HG12 17.962522507 15.757192612 7.164896488 ILE 35 h H 0.100 +CG2 15.592000008 16.974000931 9.434000015 ILE 35 c3 C -0.300 +HG21 16.095645905 16.731447220 10.369737625 ILE 35 h H 0.100 +HG22 15.121275902 17.953468323 9.518616676 ILE 35 h H 0.100 +HG23 14.830537796 16.222230911 9.226348877 ILE 35 h H 0.100 +CD1 18.298000336 15.206000328 9.218999863 ILE 35 c3 C -0.300 +HD11 17.719526291 15.091951370 10.135765076 ILE 35 h H 0.100 +HD12 18.762899399 14.254055977 8.962544441 ILE 35 h H 0.100 +HD13 19.071800232 15.958778381 9.369535446 ILE 35 h H 0.100 +N 17.663999557 18.669000626 5.806000233 PRO 36 n N -0.420 +CA 18.635000229 18.861000061 4.737999916 PRO 36 ca C 0.060 +HA 18.191711426 18.625682831 3.770414352 PRO 36 h H 0.100 +CD 17.371000290 19.899999619 6.596000195 PRO 36 c2 C 0.060 +HD1 17.637220383 19.770334244 7.645006180 PRO 36 h H 0.100 +HD2 16.312007904 20.154773712 6.554459572 PRO 36 h H 0.100 +C 19.924999237 18.041999817 4.948999882 PRO 36 c' C 0.380 +O 20.593000412 17.742000580 3.944999933 PRO 36 o' O -0.380 +CB 18.944999695 20.364000320 4.782999992 PRO 36 c2 C -0.200 +HB1 20.011636734 20.533958435 4.929625034 PRO 36 h H 0.100 +HB2 18.596609116 20.857370377 3.875635624 PRO 36 h H 0.100 +CG 18.238000870 20.937000275 5.907999992 PRO 36 c2 C -0.200 +HG1 18.980670929 21.346309662 6.592840672 PRO 36 h H 0.100 +HG2 17.637973785 21.766929626 5.534794807 PRO 36 h H 0.100 +N 20.172000885 17.729999542 6.217000008 GLY 37 n N -0.500 +HN 19.520402908 17.994186401 6.969678879 GLY 37 hn H 0.280 +CA 21.451999664 16.968999863 6.513000011 GLY 37 cg C 0.020 +HA1 22.220170975 17.196077347 5.773777485 GLY 37 h H 0.100 +HA2 21.806970596 17.180898666 7.521560192 GLY 37 h H 0.100 +C 21.142999649 15.477999687 6.427000046 GLY 37 c' C 0.380 +O 20.138000488 15.022999763 5.877999783 GLY 37 o' O -0.380 +N 22.055000305 14.701000214 7.032000065 ALA 38 n N -0.500 +HN 22.826601028 15.162067413 7.534940720 ALA 38 hn H 0.280 +CA 22.018999100 13.241999626 7.019999981 ALA 38 ca C 0.120 +HA 21.118928909 12.994981766 6.457010269 ALA 38 h H 0.100 +C 21.944000244 12.628000259 8.395999908 ALA 38 c' C 0.380 +O 21.868999481 11.387000084 8.435000420 ALA 38 o' O -0.380 +CB 23.246000290 12.696999550 6.275000095 ALA 38 c3 C -0.300 +HB1 23.164216995 11.613998413 6.182674408 ALA 38 h H 0.100 +HB2 23.296331406 13.143034935 5.281710148 ALA 38 h H 0.100 +HB3 24.149721146 12.946521759 6.830985546 ALA 38 h H 0.100 +N 21.893999100 13.435000420 9.435999870 THR 39 n N -0.500 +HN 21.824220657 14.451409340 9.284524918 THR 39 hn H 0.280 +CA 21.936000824 12.911000252 10.809000015 THR 39 ca C 0.120 +HA 22.114582062 11.836632729 10.764920235 THR 39 h H 0.100 +C 20.614999771 13.190999985 11.520999908 THR 39 c' C 0.380 +O 20.357000351 14.317000389 11.947999954 THR 39 o' O -0.380 +CB 23.131000519 13.600999832 11.593000412 THR 39 c1 C -0.070 +HB 22.981323242 14.676721573 11.685302734 THR 39 h H 0.100 +OG1 24.284000397 13.401000023 10.708999634 THR 39 oh O -0.380 +HG1 24.421899796 14.240586281 10.128500938 THR 39 ho H 0.350 +CG2 23.340000153 12.935000420 12.961999893 THR 39 c3 C -0.300 +HG21 24.219049454 13.362584114 13.444229126 THR 39 h H 0.100 +HG22 22.463815689 13.106077194 13.587406158 THR 39 h H 0.100 +HG23 23.485591888 11.863260269 12.826802254 THR 39 h H 0.100 +N 19.826999664 12.109999657 11.642000198 CYS 40 n N -0.500 +HN 20.122940063 11.185415268 11.297814369 CYS 40 hn H 0.280 +CA 18.503999710 12.312000275 12.298000336 CYS 40 ca C 0.120 +HA 18.057098389 13.220839500 11.895023346 CYS 40 h H 0.100 +C 18.684000015 12.451000214 13.784000397 CYS 40 c' C 0.380 +O 19.533000946 11.718000412 14.362000465 CYS 40 o' O -0.380 +CB 17.582000732 11.116999626 11.996000290 CYS 40 c2 C -0.300 +HB1 18.086227417 10.251184464 12.425209045 CYS 40 h H 0.100 +HB2 16.700305939 11.271791458 12.617895126 CYS 40 h H 0.100 +SG 17.198999405 10.928999901 10.237000465 CYS 40 s1 S 0.100 +N 17.879999161 13.265999794 14.425999641 PRO 41 n N -0.420 +CA 17.923999786 13.420999527 15.876999855 PRO 41 ca C 0.060 +HA 18.941534042 13.662834167 16.183986664 PRO 41 h H 0.100 +CD 16.858999252 14.149999619 13.779000282 PRO 41 c2 C 0.060 +HD1 16.215919495 13.587250710 13.102345467 PRO 41 h H 0.100 +HD2 17.329374313 14.943244934 13.197958946 PRO 41 h H 0.100 +C 17.392000198 12.206000328 16.593999863 PRO 41 c' C 0.380 +O 16.652000427 11.368000031 16.033000946 PRO 41 o' O -0.380 +CB 17.076000214 14.657999992 16.145000458 PRO 41 c2 C -0.200 +HB1 16.444255829 14.584781647 17.030233383 PRO 41 h H 0.100 +HB2 17.617696762 15.599854469 16.057970047 PRO 41 h H 0.100 +CG 16.097999573 14.689000130 14.996999741 PRO 41 c2 C -0.200 +HG1 15.253420830 14.016077042 15.145191193 PRO 41 h H 0.100 +HG2 15.789084435 15.700772285 14.734343529 PRO 41 h H 0.100 +N 17.728000641 12.123999596 17.884000778 GLY 42 n N -0.500 +HN 18.268247604 12.885299683 18.319267273 GLY 42 hn H 0.280 +CA 17.333999634 10.956000328 18.690999985 GLY 42 cg C 0.020 +HA1 17.766984940 10.084270477 18.200376511 GLY 42 h H 0.100 +HA2 17.761390686 11.109748840 19.681858063 GLY 42 h H 0.100 +C 15.875000000 10.687999725 18.871000290 GLY 42 c' C 0.380 +O 15.434000015 9.550000191 19.166000366 GLY 42 o' O -0.380 +N 15.036000252 11.746999741 18.715000153 ASP 43 n N -0.500 +HN 15.424054146 12.679033279 18.510971069 ASP 43 hn H 0.280 +CA 13.564000130 11.572999954 18.836000443 ASP 43 ca C 0.120 +HA 13.474464417 10.696401596 19.477605820 ASP 43 h H 0.100 +C 12.935999870 11.227000237 17.469999313 ASP 43 c' C 0.380 +O 11.720000267 11.039999962 17.427999496 ASP 43 o' O -0.380 +CB 12.932999611 12.737000465 19.579999924 ASP 43 c2 C -0.200 +HB1 11.860553741 12.547567368 19.625556946 ASP 43 h H 0.100 +HB2 13.367670059 12.754883766 20.579420090 ASP 43 h H 0.100 +CG 13.140000343 14.093999863 18.958000183 ASP 43 c' C 0.380 +OD1 14.109000206 14.303000450 18.211999893 ASP 43 o' O -0.350 +OD2 12.267000198 14.963000298 19.264999390 ASP 43 oh O -0.380 +HD2 12.695192337 15.899699211 19.252908707 ASP 43 ho H 0.350 +N 13.725000381 11.173999786 16.424999237 TYR 44 n N -0.500 +HN 14.713005066 11.441411018 16.540052414 TYR 44 hn H 0.280 +CA 13.256999969 10.744999886 15.081000328 TYR 44 ca C 0.120 +HA 12.264418602 10.301728249 15.160951614 TYR 44 h H 0.100 +C 14.274999619 9.687000275 14.612000465 TYR 44 c' C 0.380 +O 14.930000305 9.862000465 13.567999840 TYR 44 o' O -0.380 +CB 13.199999809 11.913999557 14.071000099 TYR 44 c2 C -0.200 +HB1 14.121270180 12.493051529 14.134719849 TYR 44 h H 0.100 +HB2 13.091276169 11.516075134 13.062071800 TYR 44 h H 0.100 +CG 12.000000000 12.819000244 14.399000168 TYR 44 cp C 0.000 +CD1 12.119000435 13.852999687 15.331999779 TYR 44 cp C -0.100 +HD1 13.067806244 14.011770248 15.844503403 TYR 44 h H 0.100 +CD2 10.774999619 12.616999626 13.762000084 TYR 44 cp C -0.100 +HD2 10.673528671 11.813380241 13.032616615 TYR 44 h H 0.100 +CE1 11.045000076 14.675000191 15.609999657 TYR 44 cp C -0.100 +HE1 11.163392067 15.500525475 16.311847687 TYR 44 h H 0.100 +CE2 9.675999641 13.432999611 14.048000336 TYR 44 cp C -0.100 +HE2 8.726944923 13.273748398 13.536108017 TYR 44 h H 0.100 +CZ 9.802000046 14.456000328 14.996000290 TYR 44 cp C 0.030 +OH 8.739999771 15.265000343 15.269000053 TYR 44 oh O -0.380 +HH 9.048466682 16.247716904 15.272980690 TYR 44 ho H 0.350 +N 14.342000008 8.640000343 15.421999931 ALA 45 n N -0.500 +HN 13.638368607 8.505084991 16.162000656 ALA 45 hn H 0.280 +CA 15.444999695 7.666999817 15.246000290 ALA 45 ca C 0.120 +HA 16.332574844 8.216528893 14.932426453 ALA 45 h H 0.100 +C 15.170999527 6.532999992 14.279999733 ALA 45 c' C 0.380 +O 16.093000412 5.704999924 14.038999557 ALA 45 o' O -0.380 +CB 15.680000305 7.098999977 16.681999207 ALA 45 c3 C -0.300 +HB1 16.535034180 6.423069000 16.670495987 ALA 45 h H 0.100 +HB2 15.876356125 7.920741558 17.370683670 ALA 45 h H 0.100 +HB3 14.792826653 6.556271553 17.008296967 ALA 45 h H 0.100 +N 13.965999603 6.501999855 13.739000320 ASNC 46 n N -0.500 +HN 13.318986893 7.281283855 13.926057816 ASNC 46 hn H 0.280 +CA 13.512000084 5.394999981 12.878000259 ASNC 46 ca C 0.120 +HA 14.292015076 4.641647816 12.988171577 ASNC 46 h H 0.100 +C 13.310999870 5.853000164 11.454999924 ASNC 46 c- C 0.140 +O 13.732999802 6.928999901 11.026000023 ASNC 46 o- O -0.570 +OXT 12.703000069 4.973000050 10.746000290 ASNC 46 o- O -0.570 +CB 12.265999794 4.769000053 13.501000404 ASNC 46 c2 C -0.200 +HB1 11.471806526 5.515164375 13.476576805 ASNC 46 h H 0.100 +HB2 11.959742546 3.937092304 12.866779327 ASNC 46 h H 0.100 +CG 12.538000107 4.303999901 14.921999931 ASNC 46 c' C 0.380 +OD1 11.982000351 4.848999977 15.885999680 ASNC 46 o' O -0.380 +ND2 13.406999588 3.298000097 15.015000343 ASNC 46 n2 N -0.560 +HD21 13.826193810 2.899175167 14.162875175 ASNC 46 hn H 0.280 +HD22 13.659525871 2.919377804 15.938999176 ASNC 46 hn H 0.280 +end +end + diff --git a/tools/msi2lmp/test/crambin.mdf b/tools/msi2lmp/test/crambin.mdf new file mode 100644 index 0000000000..9539629ee2 --- /dev/null +++ b/tools/msi2lmp/test/crambin.mdf @@ -0,0 +1,840 @@ +!BIOSYM molecular_data 4 + +!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule CRAMBIN + +THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3 +THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N +THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA +THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THRN_1:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.1900 O/2.0 CA THR_2:N/1.5 +THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0 +THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB +THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1 +THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23 +THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN +THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA +THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_2:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8000 O/2.0 CA CYS_3:N/1.5 +THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0 +THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB +THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1 +THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23 +THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN +CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA +CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_3:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.4500 O/2.0 CA CYS_4:N/1.5 +CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0 +CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2 +CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG +CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN +CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA +CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_4:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7200 O/2.0 CA PRO_5:N/1.5 +CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0 +CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2 +CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG +PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5 +PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA +PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2 +PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_5:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9600 O/2.0 CA SER_6:N/1.5 +PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0 +PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2 +PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2 +PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN +SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA +SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +SER_6:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9900 O/2.0 CA ILE_7:N/1.5 +SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0 +SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2 +SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG +SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG +ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN +ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA +ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_7:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3200 O/2.0 CA VAL_8:N/1.5 +ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0 +ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB +ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12 +ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23 +ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13 +ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN +VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA +VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +VAL_8:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3900 O/2.0 CA ALA_9:N/1.5 +VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0 +VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB +VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13 +VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23 +VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN +ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA +ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_9:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1300 O/2.0 CA ARG_10:N/1.5 +ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0 +ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3 +ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN +ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA +ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ARG_10:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4700 O/2.0 CA SER_11:N/1.5 +ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0 +ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2 +ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2 +ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2 +ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD +ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0 +ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12 +ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22 +ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN +SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA +SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +SER_11:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.8400 O/2.0 CA ASN_12:N/1.5 +SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0 +SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2 +SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG +SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG +ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN +ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA +ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASN_12:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1400 O/2.0 CA PHE_13:N/1.5 +ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0 +ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2 +ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB +ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0 +ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22 +ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN +PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA +PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PHE_13:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4000 O/2.0 CA ASN_14:N/1.5 +PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0 +PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2 +PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB +PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1 +PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2 +PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1 +PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2 +PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ +PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ +ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN +ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA +ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASN_14:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9800 O/2.0 CA VAL_15:N/1.5 +ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0 +ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2 +ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB +ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0 +ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22 +ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN +VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA +VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +VAL_15:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.8000 O/2.0 CA CYS_16:N/1.5 +VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0 +VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB +VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13 +VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23 +VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN +CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA +CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_16:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4800 O/2.0 CA ARG_17:N/1.5 +CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0 +CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2 +CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG +ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN +ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA +ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ARG_17:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7900 O/2.0 CA LEU_18:N/1.5 +ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0 +ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2 +ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB +ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2 +ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG +ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2 +ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD +ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD +ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0 +ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12 +ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 +ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22 +ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 +LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN +LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA +LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +LEU_18:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1300 O/2.0 CA PRO_19:N/1.5 +LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0 +LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2 +LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG +LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13 +LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23 +LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5 +PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA +PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2 +PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_19:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.3000 O/2.0 CA GLY_20:N/1.5 +PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0 +PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2 +PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2 +PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN +GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2 +GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_20:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.0300 O/2.0 CA THR_21:N/1.5 +GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0 +THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN +THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA +THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_21:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9600 O/2.0 CA PRO_22:N/1.5 +THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 +THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB +THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1 +THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23 +THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5 +PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA +PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2 +PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_22:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA GLU_23:N/1.5 +PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0 +PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2 +PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2 +PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN +GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA +GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLU_23:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1100 O/2.0 CA ALA_24:N/1.5 +GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0 +GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2 +GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2 +GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG +GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0 +GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2 +GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2 +ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN +ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA +ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_24:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1000 O/2.0 CA ILE_25:N/1.5 +ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0 +ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3 +ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN +ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA +ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_25:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.3200 O/2.0 CA CYS_26:N/1.5 +ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0 +ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB +ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12 +ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23 +ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13 +ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN +CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA +CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_26:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9500 O/2.0 CA ALA_27:N/1.5 +CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0 +CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2 +CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG +ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN +ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA +ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_27:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.2600 O/2.0 CA THR_28:N/1.5 +ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0 +ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3 +ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN +THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA +THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_28:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6200 O/2.0 CA TYR_29:N/1.5 +THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0 +THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB +THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1 +THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23 +THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN +TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA +TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +TYR_29:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9200 O/2.0 CA THR_30:N/1.5 +TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0 +TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2 +TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB +TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1 +TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2 +TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1 +TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2 +TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5 +TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH +TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH +THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN +THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA +THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_30:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.2800 O/2.0 CA GLY_31:N/1.5 +THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0 +THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB +THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1 +THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23 +THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN +GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2 +GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_31:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA CYS_32:N/1.5 +GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0 +CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN +CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA +CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_32:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.5000 O/2.0 CA ILE_33:N/1.5 +CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 +CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2 +CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG +ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN +ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA +ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_33:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1600 O/2.0 CA ILE_34:N/1.5 +ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0 +ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB +ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12 +ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23 +ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13 +ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN +ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA +ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_34:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.9200 O/2.0 CA ILE_35:N/1.5 +ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0 +ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB +ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12 +ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23 +ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13 +ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN +ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA +ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ILE_35:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6300 O/2.0 CA PRO_36:N/1.5 +ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0 +ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB +ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12 +ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 +ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23 +ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13 +ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5 +PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA +PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2 +PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_36:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3100 O/2.0 CA GLY_37:N/1.5 +PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0 +PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2 +PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2 +PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN +GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2 +GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_37:C C c' pepC 0 0 0.3800 1 1 8 1.0000 10.4100 O/2.0 CA ALA_38:N/1.5 +GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0 +ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN +ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA +ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_38:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.6000 O/2.0 CA THR_39:N/1.5 +ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0 +ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3 +ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN +THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA +THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +THR_39:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3200 O/2.0 CA CYS_40:N/1.5 +THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0 +THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB +THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB +THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1 +THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 +THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23 +THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 +CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN +CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA +CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +CYS_40:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.6300 O/2.0 CA PRO_41:N/1.5 +CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0 +CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2 +CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB +CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG +PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5 +PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA +PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2 +PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD +PRO_41:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.0600 O/2.0 CA GLY_42:N/1.5 +PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0 +PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2 +PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2 +PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG +GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN +GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2 +GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +GLY_42:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.2200 O/2.0 CA ASP_43:N/1.5 +GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0 +ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN +ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA +ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASP_43:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8700 O/2.0 CA TYR_44:N/1.5 +ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0 +ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2 +ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB +ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0 +ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2 +ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2 +TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN +TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA +TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +TYR_44:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6100 O/2.0 CA ALA_45:N/1.5 +TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0 +TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2 +TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB +TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1 +TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 +TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2 +TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 +TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1 +TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 +TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2 +TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 +TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5 +TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH +TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH +ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN +ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA +ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ALA_45:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6700 O/2.0 CA ASNC_46:N/1.5 +ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0 +ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3 +ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN +ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N +ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA +ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA +ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA +ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5 +ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5 +ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2 +ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB +ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB +ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0 +ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22 +ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 +ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 + + +#atomset + + +@quartet torsion *:*_*:chi1 +N CA CB OG1 + +@quartet torsion *:*_*:chi2 +CA CB OG1 HG1 + +@quartet torsion *:*_*:ch2' +CA CB CG2 HG21 + +@quartet torsion *:*_*:psi +N CA C *:N + +@quartet torsion *:*_*:omeg +CA C *:N *:CA + +@quartet torsion *:*_*:phi +*:C N CA C + +@quartet torsion *:CYS_*:chi1 +N CA CB SG + +@quartet torsion *:*_*:chi1 +N CA CB CG + +@quartet torsion *:SER_*:chi1 +N CA CB OG + +@quartet torsion *:SER_*:chi2 +CA CB OG HG + +@quartet torsion *:*_*:chi1 +N CA CB CG1 + +@quartet torsion *:ILE_*:chi2 +CA CB CG1 CD1 + +@quartet torsion *:ILE_*:chi3 +CB CG1 CD1 HD11 + +@quartet torsion *:VAL_*:chi2 +CA CB CG1 HG11 + +@quartet torsion *:ALA_*:chi1 +N CA CB HB1 + +@quartet torsion *:*_*:chi2 +CA CB CG CD + +@quartet torsion *:ARG_*:chi3 +CB CG CD NE + +@quartet torsion *:ARG_*:chi4 +CG CD NE CZ + +@quartet torsion *:ARG_*:chi5 +CD NE CZ NH1 + +@quartet torsion *:*_*:chi2 +CA CB CG ND2 + +@quartet torsion *:*_*:chi3 +CB CG ND2 HD21 + +@quartet torsion *:*_*:chi2 +CA CB CG CD1 + +@quartet torsion *:LEU_18:chi3 +CB CG CD1 HD11 + +@quartet torsion *:LEU_18:ch2' +CA CB CG CD2 + +@quartet torsion *:LEU_18:ch3' +CB CG CD2 HD21 + +@quartet torsion *:GLU_23:chi3 +CB CG CD OE2 + +@quartet torsion *:GLU_23:chi4 +CG CD OE2 HE2 + +@quartet torsion *:TYR_*:chi3 +CE1 CZ OH HH + +@quartet torsion *:ASP_43:chi2 +CA CB CG OD2 + +@quartet torsion *:ASP_43:chi3 +CB CG OD2 HD2 + + +@list subset CRN$TURNT1 +CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLY_42:N HN CA HA1 HA2 C O +ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 +TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH + +@list subset CRN$TURN +CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLY_42:N HN CA HA1 HA2 C O +ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 +TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH + +@list subset CRN$SHEETS1 +CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +CYS_3:N HN CA HA C O CB HB1 HB2 SG +CYS_4:N HN CA HA C O CB HB1 HB2 SG +CYS_32:N HN CA HA C O CB HB1 HB2 SG +ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 + +@list subset CRN$SHEET +CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +CYS_3:N HN CA HA C O CB HB1 HB2 SG +CYS_4:N HN CA HA C O CB HB1 HB2 SG +CYS_32:N HN CA HA C O CB HB1 HB2 SG +ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 + +@list subset CRN$HELIXH2 +CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 +ALA_24:N HN CA HA C O CB HB1 HB2 HB3 +ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +CYS_26:N HN CA HA C O CB HB1 HB2 SG +ALA_27:N HN CA HA C O CB HB1 HB2 HB3 +THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH +THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 + +@list subset CRN$HELIXH1 +CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +ALA_9:N HN CA HA C O CB HB1 HB2 HB3 +ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +SER_11:N HN CA HA C O CB HB1 HB2 OG HG +ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ +ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +CYS_16:N HN CA HA C O CB HB1 HB2 SG +ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 +PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 + +@list subset CRN$HELIX +CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +ALA_9:N HN CA HA C O CB HB1 HB2 HB3 +ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +SER_11:N HN CA HA C O CB HB1 HB2 OG HG +ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ +ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 +VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 +CYS_16:N HN CA HA C O CB HB1 HB2 SG +ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 +LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 +PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 +GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 +ALA_24:N HN CA HA C O CB HB1 HB2 HB3 +ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 +CYS_26:N HN CA HA C O CB HB1 HB2 SG +ALA_27:N HN CA HA C O CB HB1 HB2 HB3 +THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH +THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 +#end + diff --git a/tools/msi2lmp/test/nylon.car b/tools/msi2lmp/test/nylon.car new file mode 100644 index 0000000000..824666b24f --- /dev/null +++ b/tools/msi2lmp/test/nylon.car @@ -0,0 +1,124 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Mon Jul 14 17:01:24 1997 +C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220 +C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200 +C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200 +C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200 +C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200 +C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020 +N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500 +C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380 +O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380 +C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200 +C8 7.763999939 19.665000916 8.406999588 MOL 1 c2 C -0.200 +C9 7.464000225 18.486000061 9.350999832 MOL 1 c2 C -0.200 +C10 8.416000366 18.541000366 10.560999870 MOL 1 c2 C -0.200 +C11 8.112999916 17.364999771 11.506999969 MOL 1 c' C 0.380 +O1 6.711999893 16.809000015 11.597000122 MOL 1 o' O -0.380 +HC1 2.111000061 20.704999924 -1.401000023 MOL 1 h H 0.100 +HC2 1.195999980 21.625999451 -0.067000002 MOL 1 h H 0.100 +H11 3.191999912 19.319000244 0.125000000 MOL 1 h H 0.100 +H12 1.669999957 19.124000549 1.179000020 MOL 1 h H 0.100 +H21 3.670000076 21.548999786 1.101999998 MOL 1 h H 0.100 +H22 2.039000034 21.563999176 1.998999953 MOL 1 h H 0.100 +H31 4.388000011 19.513999939 2.434000015 MOL 1 h H 0.100 +H32 2.753999949 19.517999649 3.325999975 MOL 1 h H 0.100 +H41 4.866000175 21.853000641 3.298000097 MOL 1 h H 0.100 +H42 3.232000113 21.857000351 4.190000057 MOL 1 h H 0.100 +H51 5.585000038 19.811000824 4.625999928 MOL 1 h H 0.100 +H52 3.951999903 19.815999985 5.518000126 MOL 1 h H 0.100 +HN 4.782000065 22.469999313 6.085999966 MOL 1 hn H 0.280 +H71 7.124000072 19.086999893 6.382999897 MOL 1 h H 0.100 +H72 5.751999855 19.225000381 7.632999897 MOL 1 h H 0.100 +H81 8.809000015 19.542999268 7.967999935 MOL 1 h H 0.100 +H82 7.709000111 20.642000198 8.989999771 MOL 1 h H 0.100 +H91 7.614999771 17.503000259 8.793999672 MOL 1 h H 0.100 +H92 6.385000229 18.555000305 9.713999748 MOL 1 h H 0.100 +H101 9.494999886 18.468999863 10.199000359 MOL 1 h H 0.100 +H102 8.267000198 19.524000168 11.118000031 MOL 1 h H 0.100 +N1 9.217000008 16.766000748 12.345000267 MOL 1 n N -0.500 +C12 8.902999878 16.179000854 13.701000214 MOL 1 c2 C 0.020 +C13 9.892000198 15.039999962 14.008999825 MOL 1 c2 C -0.200 +C14 9.138999939 13.871000290 14.671999931 MOL 1 c2 C -0.200 +C15 10.074000359 12.652999878 14.779999733 MOL 1 c2 C -0.200 +C16 9.317999840 11.480999947 15.434000015 MOL 1 c2 C -0.200 +C17 10.253000259 10.262000084 15.543000221 MOL 1 c2 C 0.020 +N2 9.512000084 9.114000320 16.184000015 MOL 1 n N -0.500 +C18 10.263999939 8.095999718 17.007999420 MOL 1 c' C 0.380 +O2 11.720000267 8.319999695 17.337999344 MOL 1 o' O -0.380 +C19 9.545000076 6.831999779 17.513000488 MOL 1 c2 C -0.200 +C20 10.385999680 6.170000076 18.621000290 MOL 1 c2 C -0.200 +C21 9.451999664 5.482999802 19.634000778 MOL 1 c2 C -0.200 +C22 10.281999588 4.934999943 20.809999466 MOL 1 c2 C -0.200 +H221 10.808575630 5.755126953 21.298067093 MOL 1 h H 0.100 +H222 11.006152153 4.209916592 20.438573837 MOL 1 h H 0.100 +C23 9.347999573 4.250999928 21.825000763 MOL 1 c' C 0.380 +O3 9.854000092 3.098999977 22.659999847 MOL 1 o' O -0.380 +H1 10.260000229 16.757999420 11.965000153 MOL 1 hn H 0.280 +H121 8.998000145 16.989000320 14.496999741 MOL 1 h H 0.100 +H122 7.839000225 15.769000053 13.699999809 MOL 1 h H 0.100 +H131 10.701999664 15.418999672 14.715999603 MOL 1 h H 0.100 +H132 10.373000145 14.680000305 13.039999962 MOL 1 h H 0.100 +H141 8.796999931 14.180999756 15.713999748 MOL 1 h H 0.100 +H142 8.229999542 13.597000122 14.039999962 MOL 1 h H 0.100 +H151 10.979000092 12.923000336 15.418000221 MOL 1 h H 0.100 +H152 10.421999931 12.345999718 13.739000320 MOL 1 h H 0.100 +H161 8.970999718 11.786999702 16.475999832 MOL 1 h H 0.100 +H162 8.413000107 11.208999634 14.796999931 MOL 1 h H 0.100 +H171 11.159000397 10.532999992 16.180000305 MOL 1 h H 0.100 +H172 10.600999832 9.956000328 14.501000404 MOL 1 h H 0.100 +H2 8.413999557 9.017000198 16.048999786 MOL 1 hn H 0.280 +H191 9.411000252 6.098999977 16.649999619 MOL 1 h H 0.100 +H192 8.522999763 7.116000175 17.930999756 MOL 1 h H 0.100 +H201 11.081000328 5.394000053 18.159000397 MOL 1 h H 0.100 +H202 11.005000114 6.965000153 19.155000687 MOL 1 h H 0.100 +H211 8.904000282 4.623000145 19.124000549 MOL 1 h H 0.100 +H212 8.692000389 6.237999916 20.024999619 MOL 1 h H 0.100 +N3 7.925000191 4.731999874 21.985000610 MOL 1 n N -0.500 +C24 7.053999901 4.160999775 23.077999115 MOL 1 c2 C 0.020 +C25 6.034999847 5.223000050 23.531999588 MOL 1 c2 C -0.200 +C26 5.895999908 5.179999828 25.065000534 MOL 1 c2 C -0.200 +C27 5.052000046 6.377999783 25.538000107 MOL 1 c2 C -0.200 +C28 4.921000004 6.340000153 27.072000504 MOL 1 c2 C -0.200 +C29 4.077000141 7.538000107 27.545999527 MOL 1 c2 C 0.020 +N4 3.948999882 7.500999928 29.049999237 MOL 1 n N -0.500 +C30 2.717999935 8.065999985 29.716999054 MOL 1 c' C 0.380 +O4 1.600000024 8.638999939 28.878000259 MOL 1 o' O -0.380 +C31 2.601000071 8.059000015 31.252000809 MOL 1 c2 C -0.200 +C32 1.139000058 8.319000244 31.658000946 MOL 1 c2 C -0.200 +C33 0.828000009 7.570000172 32.967998505 MOL 1 c2 C -0.200 +C34 -0.667999983 7.721000195 33.304000854 MOL 1 c2 C -0.200 +C35 -0.978999972 6.969999790 34.611000061 MOL 1 c' C 0.450 +O5 -2.085999966 7.455999851 35.515998840 MOL 1 o- O -0.500 +H3 7.519999981 5.506000042 21.299999237 MOL 1 hn H 0.280 +H241 6.498000145 3.246999979 22.683000565 MOL 1 h H 0.100 +H242 7.703999996 3.855999947 23.962999344 MOL 1 h H 0.100 +H251 5.022999763 5.008999825 23.052999496 MOL 1 h H 0.100 +H252 6.395999908 6.256000042 23.211999893 MOL 1 h H 0.100 +H261 5.383999825 4.209000111 25.372999191 MOL 1 h H 0.100 +H262 6.929999828 5.231999874 25.541999817 MOL 1 h H 0.100 +H271 4.014999866 6.322000027 25.068000793 MOL 1 h H 0.100 +H272 5.559999943 7.348999977 25.224000931 MOL 1 h H 0.100 +H281 4.413000107 5.369999886 27.386999130 MOL 1 h H 0.100 +H282 5.958000183 6.395999908 27.544000626 MOL 1 h H 0.100 +H291 3.039999962 7.482999802 27.075000763 MOL 1 h H 0.100 +H292 4.585000038 8.508999825 27.232000351 MOL 1 h H 0.100 +H4 4.760000229 7.059000015 29.665000916 MOL 1 hn H 0.280 +H311 3.266999960 8.875000000 31.687999725 MOL 1 h H 0.100 +H312 2.931999922 7.044000149 31.653999329 MOL 1 h H 0.100 +H321 0.980000019 9.437000275 31.813999176 MOL 1 h H 0.100 +H322 0.442999989 7.947999954 30.834999084 MOL 1 h H 0.100 +H331 1.452999949 8.008000374 33.813999176 MOL 1 h H 0.100 +H332 1.078999996 6.465000153 32.842998505 MOL 1 h H 0.100 +H341 -0.919000030 8.826000214 33.431999207 MOL 1 h H 0.100 +H342 -1.294000030 7.285999775 32.457000732 MOL 1 h H 0.100 +O6 -0.179000005 5.745999813 34.987998962 MOL 1 o- O -0.500 +N5 0.250000000 19.790000916 -0.746999979 MOL 1 n4 N -0.500 +HN51 0.118000001 19.704999924 -1.845999956 MOL 1 hn H 0.360 +HN52 -0.634000003 20.298000336 -0.307000011 MOL 1 hn H 0.360 +H53 0.349999994 18.775999069 -0.307000011 MOL 1 hn H 0.360 +end +end + diff --git a/tools/msi2lmp/test/nylon.mdf b/tools/msi2lmp/test/nylon.mdf new file mode 100644 index 0000000000..38e189834b --- /dev/null +++ b/tools/msi2lmp/test/nylon.mdf @@ -0,0 +1,142 @@ +!BIOSYM molecular_data 4 + +!DATE: Mon Jul 14 17:01:24 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule NYLON2 + +MOL_1:C C c2 MOL 0 0 0.2200 0 0 8 1.0000 0.0000 C1 HC1 HC2 N5 +MOL_1:C1 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C C2 H11 H12 +MOL_1:C2 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C1 C3 H21 H22 +MOL_1:C3 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C2 C4 H31 H32 +MOL_1:C4 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C3 C5 H41 H42 +MOL_1:C5 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C4 N H51 H52 +MOL_1:N N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C5 C6 HN +MOL_1:C6 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N O/2.0 C7 +MOL_1:O O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C6/2.0 +MOL_1:C7 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C6 C8 H71 H72 +MOL_1:C8 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C7 C9 H81 H82 +MOL_1:C9 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C8 C10 H91 H92 +MOL_1:C10 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C9 C11 H101 H102 +MOL_1:C11 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C10 O1/2.0 N1/1.5 +MOL_1:O1 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C11/2.0 +MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C +MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C +MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 +MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1 +MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 +MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2 +MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 +MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3 +MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 +MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4 +MOL_1:H51 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5 +MOL_1:H52 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5 +MOL_1:HN H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N +MOL_1:H71 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7 +MOL_1:H72 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7 +MOL_1:H81 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8 +MOL_1:H82 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8 +MOL_1:H91 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9 +MOL_1:H92 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9 +MOL_1:H101 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10 +MOL_1:H102 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10 +MOL_1:N1 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C11/1.5 C12 H1 +MOL_1:C12 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N1 C13 H121 H122 +MOL_1:C13 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C12 C14 H131 H132 +MOL_1:C14 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C13 C15 H141 H142 +MOL_1:C15 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C14 C16 H151 H152 +MOL_1:C16 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C15 C17 H161 H162 +MOL_1:C17 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C16 N2 H171 H172 +MOL_1:N2 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C17 C18 H2 +MOL_1:C18 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N2 O2/2.0 C19 +MOL_1:O2 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C18/2.0 +MOL_1:C19 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C18 C20 H191 H192 +MOL_1:C20 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C19 C21 H201 H202 +MOL_1:C21 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C20 C22 H211 H212 +MOL_1:C22 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C21 C23 H221 H222 +MOL_1:H221 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22 +MOL_1:H222 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22 +MOL_1:C23 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C22 O3/2.0 N3/1.5 +MOL_1:O3 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C23/2.0 +MOL_1:H1 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N1 +MOL_1:H121 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12 +MOL_1:H122 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12 +MOL_1:H131 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13 +MOL_1:H132 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13 +MOL_1:H141 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14 +MOL_1:H142 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14 +MOL_1:H151 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15 +MOL_1:H152 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15 +MOL_1:H161 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16 +MOL_1:H162 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16 +MOL_1:H171 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17 +MOL_1:H172 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17 +MOL_1:H2 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N2 +MOL_1:H191 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19 +MOL_1:H192 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19 +MOL_1:H201 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20 +MOL_1:H202 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20 +MOL_1:H211 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21 +MOL_1:H212 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21 +MOL_1:N3 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C23/1.5 C24 H3 +MOL_1:C24 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N3 C25 H241 H242 +MOL_1:C25 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C24 C26 H251 H252 +MOL_1:C26 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C25 C27 H261 H262 +MOL_1:C27 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C26 C28 H271 H272 +MOL_1:C28 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C27 C29 H281 H282 +MOL_1:C29 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C28 N4 H291 H292 +MOL_1:N4 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C29 C30 H4 +MOL_1:C30 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N4 O4/2.0 C31 +MOL_1:O4 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C30/2.0 +MOL_1:C31 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C30 C32 H311 H312 +MOL_1:C32 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C31 C33 H321 H322 +MOL_1:C33 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C32 C34 H331 H332 +MOL_1:C34 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C33 C35 H341 H342 +MOL_1:C35 C c' MOL 0 0 0.4500 0 1 8 1.0000 0.0000 C34 O5 O6/2.0 +MOL_1:O5 O o- MOL 0 1- -0.5000 0 0 8 1.0000 0.0000 C35 +MOL_1:H3 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N3 +MOL_1:H241 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24 +MOL_1:H242 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24 +MOL_1:H251 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25 +MOL_1:H252 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25 +MOL_1:H261 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26 +MOL_1:H262 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26 +MOL_1:H271 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27 +MOL_1:H272 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27 +MOL_1:H281 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28 +MOL_1:H282 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28 +MOL_1:H291 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29 +MOL_1:H292 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29 +MOL_1:H4 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N4 +MOL_1:H311 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31 +MOL_1:H312 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31 +MOL_1:H321 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32 +MOL_1:H322 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32 +MOL_1:H331 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33 +MOL_1:H332 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33 +MOL_1:H341 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34 +MOL_1:H342 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34 +MOL_1:O6 O o- MOL 0 0 -0.5000 0 0 8 1.0000 0.0000 C35/2.0 +MOL_1:N5 N n4 MOL 0 1+ -0.5000 0 0 8 1.0000 0.0000 C HN51 HN52 H53 +MOL_1:HN51 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 +MOL_1:HN52 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 +MOL_1:H53 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5 + + +#end + diff --git a/tools/msi2lmp/test/phen3_cff97.car b/tools/msi2lmp/test/phen3_cff97.car new file mode 100644 index 0000000000..7e1bce6e03 --- /dev/null +++ b/tools/msi2lmp/test/phen3_cff97.car @@ -0,0 +1,29 @@ +!BIOSYM archive 3 +PBC=OFF +input file for discover +!DATE Tue Jul 15 15:14:54 1997 +N 0.109592088 -0.199880913 0.000000478 PHEN 1 n+ N -0.0450 +HN1 -0.124733858 -1.202872038 -0.000001981 PHEN 1 h+ H 0.2800 +HN2 -0.285811990 0.244572327 0.840843439 PHEN 1 h+ H 0.2800 +HN3 -0.285812497 0.244576558 -0.840839982 PHEN 1 h+ H 0.2800 +CA 1.560634732 -0.038402185 0.000000465 PHEN 1 c C -0.0780 +HA 1.972637177 -0.500293911 0.916701555 PHEN 1 h H 0.0530 +C 1.942531705 1.422506809 0.000000450 PHEN 1 c- C 0.2974 +OXT 3.187694550 1.672445178 0.000000438 PHEN 1 o- O -0.5337 +O 1.070737839 2.346019268 0.000000449 PHEN 1 o- O -0.5337 +CB 2.174581766 -0.718786478 -1.261021852 PHEN 1 c C -0.1060 +HB1 1.839982390 -0.182426706 -2.172762394 PHEN 1 h H 0.0530 +HB2 3.272250891 -0.569177628 -1.261509657 PHEN 1 h H 0.0530 +CG 1.889680982 -2.218492746 -1.435816169 PHEN 1 cp C 0.0000 +CD1 0.737977445 -2.629161119 -2.116767168 PHEN 1 cp C -0.1305 +HD1 0.061427273 -1.894254208 -2.533302307 PHEN 1 h H 0.1305 +CE1 0.424228579 -3.980331659 -2.214080095 PHEN 1 cp C -0.1305 +HE1 -0.483345032 -4.285143852 -2.715474367 PHEN 1 h H 0.1305 +CZ 1.268485427 -4.931880474 -1.646431088 PHEN 1 cp C -0.1305 +HZ 1.020345688 -5.980008125 -1.718327641 PHEN 1 h H 0.1305 +CE2 2.423752546 -4.531005859 -0.977356374 PHEN 1 cp C -0.1305 +HE2 3.074717045 -5.268786907 -0.531340718 PHEN 1 h H 0.1305 +CD2 2.733307123 -3.177516222 -0.869901538 PHEN 1 cp C -0.1305 +HD2 3.619415522 -2.873045444 -0.331384182 PHEN 1 h H 0.1305 +end +end diff --git a/tools/msi2lmp/test/phen3_cff97.mdf b/tools/msi2lmp/test/phen3_cff97.mdf new file mode 100644 index 0000000000..733a904d41 --- /dev/null +++ b/tools/msi2lmp/test/phen3_cff97.mdf @@ -0,0 +1,57 @@ +!BIOSYM molecular_data 4 + +!DATE: Tue Jul 15 15:14:54 1997 INSIGHT generated molecular data file + +#topology + +@column 1 element +@column 2 atom_type cvff +@column 3 charge_group cvff +@column 4 isotope +@column 5 formal_charge +@column 6 charge cvff +@column 7 switching_atom cvff +@column 8 oop_flag cvff +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule PHE_CVFF + +PHEN_1:N N n+ pepN 0 0 -0.04500 1 0 8 1.0000 0.0000 CA HN1 HN2 HN3 +PHEN_1:HN1 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:HN2 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:HN3 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N +PHEN_1:CA C c pepN 0 0 -0.07800 0 0 8 1.0000 0.0000 N HA C CB +PHEN_1:HA H h pepN 0 0 0.05300 0 0 8 1.0000 0.0000 CA +PHEN_1:C C c- pepC 0 0 0.29740 1 1 8 1.0000 0.0000 CA O/1.5 OXT/1.5 +PHEN_1:OXT O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5 +PHEN_1:O O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5 +PHEN_1:CB C c meB 0 0 -0.10600 1 0 8 1.0000 0.0000 CA HB1 HB2 CG +PHEN_1:HB1 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB +PHEN_1:HB2 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB +PHEN_1:CG C cp arG 0 0 0.00000 1 1 8 1.0000 0.0000 CB CD1/1.5 CD2/1.5 +PHEN_1:CD1 C cp arD1 0 0 -0.13053 1 1 8 1.0000 0.0000 CG/1.5 HD1 CE1/1.5 +PHEN_1:HD1 H h arD1 0 0 0.13053 0 0 8 1.0000 0.0000 CD1 +PHEN_1:CE1 C cp arE1 0 0 -0.13053 1 1 8 1.0000 0.0000 CD1/1.5 HE1 CZ/1.5 +PHEN_1:HE1 H h arE1 0 0 0.13053 0 0 8 1.0000 0.0000 CE1 +PHEN_1:CZ C cp arZ 0 0 -0.13053 1 1 8 1.0000 0.0000 CE1/1.5 HZ CE2/1.5 +PHEN_1:HZ H h arZ 0 0 0.13053 0 0 8 1.0000 0.0000 CZ +PHEN_1:CE2 C cp arE2 0 0 -0.13053 1 1 8 1.0000 0.0000 CZ/1.5 HE2 CD2/1.5 +PHEN_1:HE2 H h arE2 0 0 0.13053 0 0 8 1.0000 0.0000 CE2 +PHEN_1:CD2 C cp arD2 0 0 -0.13053 1 1 8 1.0000 0.0000 CE2/1.5 HD2 CG/1.5 +PHEN_1:HD2 H h arD2 0 0 0.13053 0 0 8 1.0000 0.0000 CD2 + + +#atomset + + +@quartet torsion *:PHEN_1:chi1 +N CA CB CG + +@quartet torsion *:PHEN_1:chi2 +CA CB CG CD1 + +#end + diff --git a/tools/msi2lmp/test/test.input b/tools/msi2lmp/test/test.input new file mode 100644 index 0000000000..a87c4bed57 --- /dev/null +++ b/tools/msi2lmp/test/test.input @@ -0,0 +1,27 @@ +units real +atom_style full + +pair_style lj/cut/coul/cut 10.0 8.0 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style harmonic + +read_data crambin.lammps05 + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 + +# fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +# group peptide type <= 12 +# dump 1 peptide atom 10 dump.peptide + +run 10000 +