MOPAC - earlier versions
RM1 calculations can be very easily carried out in earlier versions of MOPAC by using the keyword AM1 and passing the parameters in file RM1.rm1 via the keyword EXTERNAL, as follows:
- Download, unzip, and copy the file RM1.rm1 to the same folder where your MOPAC input .dat file is;
- In the first line of the input .dat file, use both keywords AM1 and EXTERNAL=RM1.rm1
Use keyword AM1 because RM1 has exactly the same number of parameters as AM1 (see the .dat tab).
That is it! Your calculations will now be MOPAC RM1 calculations.
Although in the output you will find the expression "AM1 CALCULATION RESULTS", the calculation will actually be a MOPAC RM1 calculation. This will happen whenever you use both keywords AM1 and EXTERNAL=RM1.rm1 together.
Warning: whenever you use both keywords AM1 and EXTERNAL=RM1.rm1 together, please make sure that your molecular system contains only atoms of H, C, N, O, P, S, F, CL, Br and I. Otherwise, there will be a mix of RM1 with AM1 parameters which will render the calculation meaningless.
AM1 EXTERNAL=rm1.rm1
Formaldehyde
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20800000 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.11600000 +1 121.7500000 +1 0.0000000 +0 2 1 0
H 1.09746534 +1 122.0196169 +1 180.0000000 +1 2 1 3
SUMMARY OF AM1 CALCULATION
MOPAC 7.10
C H2 O
Fri Aug 7 15:00:04 2009
AM1 EXTERNAL=rm1.rm1
Formaldehyde
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -29.513304 KCAL = -123.48366 KJ
ELECTRONIC ENERGY = -863.121864 EV
CORE-CORE REPULSION = 393.501053 EV
DIPOLE = 2.20600 DEBYE SYMMETRY: C2v
NO. OF FILLED LEVELS = 6
IONIZATION POTENTIAL = 10.562987 EV
HOMO LUMO ENERGIES (EV) = -10.563 0.903
MOLECULAR WEIGHT = 30.026
SCF CALCULATIONS = 5
COMPUTATION TIME = 0.031 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 EXTERNAL=rm1.rm1
Formaldehyde
O 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.2819
C 1.21179502 1 0.0000000 0 0.0000000 0 1 0 0 0.2090
H 1.09827828 1 123.1818953 1 0.0000000 0 2 1 0 0.0366
H 1.09784408 1 123.1091950 1 179.9179981 1 2 1 3 0.0364
*******************************************************************************
** MOPAC: Public Domain Version Written by James J. P. Stewart **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* MOPAC 7.10 CALC'D. Fri Aug 7 15:00:04 2009
* EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING FILE
rm1.rm1
* T= - A TIME OF 3600.000 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 EXTERNAL=rm1.rm1
Formaldehyde
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 C 1.20800 * 1
3 H 1.11600 * 121.75000 * 2 1
4 H 1.09747 * 122.01962 * 180.00000 * 2 1 3
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.2080 0.0000 0.0000
3 H 1.7953 0.9490 0.0000
4 H 1.7899 -0.9305 0.0000
PARAMETER TYPE ELEMENT PARAMETER
USS H -11.960677
ZS H 1.082674
BETAS H -5.765445
GSS H 13.983213
ALP H 3.068359
FN11 H 0.102889
FN12 H 0.064574
FN13 H -0.035674
FN21 H 5.901723
FN22 H 6.417857
FN23 H 2.804731
FN31 H 1.175012
FN32 H 1.938445
FN33 H 1.636552
USS C -51.725560
UPP C -39.407289
ZS C 1.850188
ZP C 1.768301
BETAS C -15.459324
BETAP C -8.236086
GSS C 13.053124
GSP C 11.334794
GPP C 10.951137
GP2 C 9.723951
HSP C 1.552151
ALP C 2.792821
FN11 C 0.074623
FN12 C 0.011771
FN13 C 0.037207
FN14 C -0.002707
FN21 C 5.739216
FN22 C 6.924017
FN23 C 6.261589
FN24 C 9.000037
FN31 C 1.043970
FN32 C 1.661596
FN33 C 1.631587
FN34 C 2.795579
USS N -70.851237
UPP N -57.977309
ZS N 2.374472
ZP N 1.978126
BETAS N -20.871245
BETAP N -16.671719
GSS N 13.087362
GSP N 13.212268
GPP N 13.699243
GP2 N 11.941040
HSP N 5.000008
ALP N 2.964225
FN11 N 0.060734
FN12 N 0.024386
FN13 N -0.022834
FN21 N 4.588929
FN22 N 4.627305
FN23 N 2.052747
FN31 N 1.378739
FN32 N 2.083707
FN33 N 1.867638
USS O -96.949481
UPP O -77.890930
ZS O 3.179369
ZP O 2.553619
BETAS O -29.851012
BETAP O -29.151013
GSS O 14.002428
GSP O 14.956250
GPP O 14.145151
GP2 O 12.703255
HSP O 3.932172
ALP O 4.171967
FN11 O 0.230936
FN12 O 0.058599
FN21 O 5.218287
FN22 O 7.429329
FN31 O 0.903636
FN32 O 1.517546
USS F -134.183696
UPP F -107.846609
ZS F 4.403379
ZP F 2.648416
BETAS F -70.000005
BETAP F -32.679827
GSS F 16.720913
GSP F 16.761426
GPP F 15.225810
GP2 F 14.865787
HSP F 1.997662
ALP F 6.000001
FN11 F 0.403020
FN12 F 0.070858
FN21 F 7.204420
FN22 F 9.000016
FN31 F 0.816530
FN32 F 1.438024
USS P -41.815332
UPP P -34.383425
ZS P 2.122401
ZP P 1.743280
BETAS P -6.135150
BETAP P -5.944421
GSS P 11.080593
GSP P 5.683392
GPP P 7.604176
GP2 P 7.402652
HSP P 1.161818
ALP P 1.909933
FN11 P -0.410635
FN12 P -0.162993
FN13 P -0.048871
FN21 P 6.087528
FN22 P 7.094726
FN23 P 8.999793
FN31 P 1.316503
FN32 P 1.907213
FN33 P 2.658578
USS S -55.167751
UPP S -46.529304
ZS S 2.133443
ZP S 1.874607
BETAS S -1.959107
BETAP S -8.774307
GSS S 12.488284
GSP S 8.569106
GPP S 8.523012
GP2 S 7.668633
HSP S 3.889789
ALP S 2.440156
FN11 S -0.746011
FN12 S -0.065193
FN13 S -0.006560
FN21 S 4.810380
FN22 S 7.207609
FN23 S 9.000002
FN31 S 0.593801
FN32 S 1.294920
FN33 S 1.800602
USS CL -118.473069
UPP CL -76.353303
ZS CL 3.864911
ZP CL 1.895931
BETAS CL -19.924304
BETAP CL -11.529352
GSS CL 15.360231
GSP CL 13.306712
GPP CL 12.565026
GP2 CL 9.663971
HSP CL 1.764899
ALP CL 3.693588
FN11 CL 0.129471
FN12 CL 0.002889
FN21 CL 2.977244
FN22 CL 7.098276
FN31 CL 1.467498
FN32 CL 2.500027
USS BR -113.483982
UPP BR -76.187200
ZS BR 5.731572
ZP BR 2.031476
BETAS BR -1.341398
BETAP BR -8.202260
GSS BR 17.115631
GSP BR 15.624193
GPP BR 10.735463
GP2 BR 8.860562
HSP BR 2.235128
ALP BR 2.867105
FN11 BR 0.986899
FN12 BR -0.927312
FN21 BR 4.284842
FN22 BR 4.540059
FN31 BR 2.000197
FN32 BR 2.016177
USS I -74.899978
UPP I -51.410238
ZS I 2.530038
ZP I 2.317387
BETAS I -4.193161
BETAP I -4.400384
GSS I 19.999741
GSP I 7.689577
GPP I 7.304883
GP2 I 6.854246
HSP I 1.416029
ALP I 2.141571
FN11 I -0.081477
FN12 I 0.059150
FN21 I 1.560651
FN22 I 5.761113
FN31 I 2.000021
FN32 I 2.204888
MOLECULAR POINT GROUP : C2v
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00
CYCLE: 1 TIME: 0.000 TIME LEFT: 60.00M GRAD.: 2.056 HEAT:-29.50780
TEST ON GRADIENT SATISFIED
PETERS TEST SATISFIED
-------------------------------------------------------------------------------
AM1 EXTERNAL=rm1.rm1
Formaldehyde
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
MOPAC 7.10
Fri Aug 7 15:00:04 2009
FINAL HEAT OF FORMATION = -29.51330 KCAL = -123.48366 KJ
TOTAL ENERGY = -469.62081 EV
ELECTRONIC ENERGY = -863.12186 EV POINT GROUP: C2v
CORE-CORE REPULSION = 393.50105 EV
IONIZATION POTENTIAL = 10.56299
NO. OF FILLED LEVELS = 6
MOLECULAR WEIGHT = 30.026
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 3 O 1 2.03260
H 4 H 3 1.63938
H 3 C 2 0.00044
SCF CALCULATIONS = 5
COMPUTATION TIME = 0.031 SECONDS
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 C 1.21180 * 1
3 H 1.09828 * 123.18190 * 2 1
4 H 1.09784 * 123.10920 * 179.91800 * 2 1 3
INTERATOMIC DISTANCES
O 1 C 2 H 3 H 4
------------------------------------------------------
O 1 0.000000
C 2 1.211795 0.000000
H 3 2.032597 1.098278 0.000000
H 4 2.031525 1.097844 1.838778 0.000000
MOLECULAR POINT GROUP : C2v
EIGENVALUES
-37.53459 -24.30918 -16.88734 -16.10972 -14.29384 -10.56299 0.90320 3.49641
4.03352 6.33862
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 O -0.281930 6.2819
2 C 0.208960 3.7910
3 H 0.036563 0.9634
4 H 0.036407 0.9636
DIPOLE X Y Z TOTAL
POINT-CHG. 1.851 0.001 0.000 1.851
HYBRID 0.355 0.000 0.000 0.355
SUM 2.206 0.000 0.000 2.206
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.2118 0.0000 0.0000
3 H 1.8129 0.9192 0.0000
4 H 1.8115 -0.9196 0.0013
ATOMIC ORBITAL ELECTRON POPULATIONS
1.90298 1.17472 1.91389 1.29035 1.21255 0.90762 0.96123 0.70965
0.96344 0.96359
TOTAL CPU TIME: 0.03 SECONDS
== MOPAC DONE ==