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mm2_params
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mm2.site_parameters,
mm2_params.c,
mm2_params.make,
posting,
readme.mm2_params,
thiophene.mm2,
thiophene.para,
thiophene_mm2.out,
utility.c,
utility.h,
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1 thiophene - sample mm2 input file
CHEMICAL FORMULA : C H S
+ ( ): ( ): ( ):
+ 4 4 1
FORMULA WEIGHT : 84.004
DATE 14-Apr-92
0 THE COORDINATES OF 9 ATOMS ARE READ IN.
0 CONFORMATIONAL ENERGY, PART 1: GEOMETRY AND STERIC ENERGY
OF INITIAL CONFORMATION.
0 CONNECTED ATOMS
1- 3- 7- 5- 2- 1-
0 ATTACHED ATOMS
1- 4, 2- 6, 5- 8, 7- 9,
0 INITIAL ATOMIC COORDINATES
ATOM X Y Z TYPE
C( 1) 1.24160 0.56080 0.00010 ( 2)
+ PI-ATOM
C( 2) 0.73460 -0.67460 -0.00020 ( 2)
+ PI-ATOM
S( 3) 0.00000 1.83780 -0.00140 (15)
H( 4) 2.30930 0.77770 0.00090 ( 5)
C( 5) -0.73460 -0.67450 -0.00010 ( 2)
+ PI-ATOM
H( 6) 1.33660 -1.58290 -0.00010 ( 5)
C( 7) -1.24160 0.56070 0.00010 ( 2)
+ PI-ATOM
H( 8) -1.33670 -1.58290 -0.00040 ( 5)
H( 9) -2.30930 0.77780 0.00100 ( 5)
-------------------------------
PI-SYSTEM IS FOUND TO BE PLANAR
-------------------------------
0 SCF CALCULATION FOR PLANAR SYSTEM
0 ===================================================================
THE PI-SYSTEM IS FOUND TO BE CLOSED-SHELL SYSTEM ( 4 PI-ELECTRONS)
===================================================================
ITER 1 V(0) = -1.831187 DIFF = 0.000000
ITER 2 V(0) = -1.835739 DIFF = 0.004552
ITER 3 V(0) = -1.837065 DIFF = 0.001325
ITER 4 V(0) = -1.837442 DIFF = 0.000378
ITER 5 V(0) = -1.837549 DIFF = 0.000107
ITER 6 V(0) = -1.837579 DIFF = 0.000030
ITER 7 V(0) = -1.837587 DIFF = 0.000009
ITER 8 V(0) = -1.837589 DIFF = 0.000002
===========================================
THE SYSTEM HAS NOT REACHED SELF-CONSISTENCY
===========================================
0 SCF SEQUENCE REQUIRES 0.00 SECONDS.
* * * ERROR - CONSTS FOR ANG 1 3 7 5 (TYPE 2 15 2 2) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 1 3 7 9 (TYPE 2 15 2 5) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 2 1 3 7 (TYPE 2 2 15 2) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 2 5 7 3 (TYPE 2 2 2 15) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 3 1 2 5 (TYPE 15 2 2 2) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 3 1 2 6 (TYPE 15 2 2 5) ARE NOT FOUND.
* * * ERROR - CONSTS FOR ANG 3 7 5 8 (TYPE 15 2 2 5) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR BOND TYPE 2 - 15 ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR BOND TYPE 2 - 15 ARE NOT FOUND.
DIELECTRIC CONSTANT = 1.500
* * * ERROR - CONSTANTS FOR ANGLE 2 1 3 (TYPE 2 2 15) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR OUT-OF-PLANE TYPE 0 2 15 ARE NOT FOUND.
USED IN ANGLE NUMBER 2 1 4
* * * ERROR - CONSTANTS FOR ANGLE 3 1 4 (TYPE 15 2 5) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR ANGLE 1 3 7 (TYPE 2 15 2) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR ANGLE 3 7 5 (TYPE 15 2 2) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR ANGLE 3 7 9 (TYPE 15 2 5) ARE NOT FOUND.
* * * ERROR - CONSTANTS FOR OUT-OF-PLANE TYPE 0 2 15 ARE NOT FOUND.
USED IN ANGLE NUMBER 5 7 9
BOND LENGTHS AND STRETCHING ENERGY ( 9 BONDS)
ENERGY = 71.94(KS)(DR)(DR)(1+(CS)(DR))
DR = R-RO
CS = -2.000
R(0)-CORR.
BOND LENGTH R(0) K(S) ENERGY E-NEG ANOM
C( 1)- C( 2) 1.3354 1.3439 9.4089 0.0498
C( 1)- S( 3) 1.7811 0.0000999.0000*********
C( 1)- H( 4) 1.0895 1.1010 4.6000 0.0447
C( 2)- C( 5) 1.4692 1.4557 6.3121 0.0811
C( 2)- H( 6) 1.0897 1.1010 4.6000 0.0433
S( 3)- C( 7) 1.7812 0.0000999.0000*********
C( 5)- C( 7) 1.3352 1.3439 9.4089 0.0520
C( 5)- H( 8) 1.0898 1.1010 4.6000 0.0423
C( 7)- H( 9) 1.0895 1.1010 4.6000 0.0444
NON-BONDED DISTANCES, VAN DER WAALS ENERGY
14 VDW INTERACTIONS (1,3 EXCLUDED)
ENERGY = KV*(2.90(10**5)EXP(-12.50/P) - 2.25(P**6))
RV = RVDW(I) + RVDW(K)
KV = SQRT(EPS(I)*EPS(K))
P = (RV/R) OR (RV/R#)
(IF P.GT.3.311, ENERGY = KV(336.176)(P**2))
# IN THE VDW CALCULATIONS THE HYDROGEN ATOMS ARE RELOCATED
SO THAT THE ATTACHED HYDROGEN DISTANCE IS REDUCED BY 0.915
# IN THE VDW CALCULATIONS THE DEUTERIUM ATOMS ARE RELOCATED
SO THAT THE ATTACHED DEUTERIUM DISTANCE IS REDUCED BY 0.915
ATOM PAIR R R# RV KV ENERGY (1,4)
C( 1), C( 5) 2.3305
C( 1), H( 6) 2.1458
C( 1), C( 7) 2.4832
C( 1), H( 8) 3.3531 3.2645 3.440 0.0455 -0.0471 *
C( 1), H( 9) 3.5575 3.4658 3.440 0.0455 -0.0531 *
C( 2), S( 3) 2.6176
C( 2), H( 4) 2.1422
C( 2), C( 7) 2.3305
C( 2), H( 8) 2.2617
C( 2), H( 9) 3.3727 3.2829 3.440 0.0455 -0.0485 *
S( 3), H( 4) 2.5410
S( 3), C( 5) 2.6175
S( 3), H( 6) 3.6726 3.5821 3.610 0.0974 -0.1137 *
S( 3), H( 8) 3.6726 3.5821 3.610 0.0974 -0.1137 *
S( 3), H( 9) 2.5410
H( 4), C( 5) 3.3726 3.2828 3.440 0.0455 -0.0485 *
H( 4), H( 6) 2.5532 2.4496 3.000 0.0470 0.1464 *
H( 4), C( 7) 3.5575 3.4658 3.440 0.0455 -0.0531 *
H( 4), H( 8) 4.3435 4.1723 3.000 0.0470 -0.0142
H( 4), H( 9) 4.6186 4.4371 3.000 0.0470 -0.0100
C( 5), H( 6) 2.2616
C( 5), H( 9) 2.1422
H( 6), C( 7) 3.3529 3.2643 3.440 0.0455 -0.0471 *
H( 6), H( 8) 2.6733 2.5710 3.000 0.0470 0.0366 *
H( 6), H( 9) 4.3434 4.1723 3.000 0.0470 -0.0142
C( 7), H( 8) 2.1457
H( 8), H( 9) 2.5532 2.4497 3.000 0.0470 0.1464 *
BOND ANGLES, BENDING AND STRETCH-BEND ENERGIES ( 13 ANGLES)
EB = 0.021914(KB)(DT)(DT)(1+SF*DT**4)
DT = THETA-TZERO
SF = 0.00700E-5
ESB(J) = 2.51124(KSB(J))(DT)(DR1+DR2)
DR(I) = R(I) - R0(I)
A T O M S THETA TZERO KB EB KSB ESB
C( 2)- C( 1)- S( 3) 113.492 0.000 0.12 60.6224
IN-PLN 2- 1- 3 113.492 0.000 0.000 0.0000
OUT-PL 1- 4- 1 0.028 0.050 0.0000
C( 2)- C( 1)- H( 4) 123.796 120.000 0.360 0.1137 0.09 -0.0073
S( 3)- C( 1)- H( 4) 122.712 0.000 0.09 49.3961
IN-PLN 3- 1- 4 122.712 0.000 0.000 0.0000
OUT-PL 1- 2- 1 0.020 0.050 0.0000
C( 1)- C( 2)- C( 5) 112.309 120.000 0.12 -0.0117
IN-PLN 1- 2- 5 112.309 120.000 0.430 0.5575
OUT-PL 2- 6- 2 0.028 0.050 0.0000
C( 1)- C( 2)- H( 6) 124.152 120.000 0.09 -0.0080
IN-PLN 1- 2- 6 124.152 120.000 0.360 0.1360
OUT-PL 2- 5- 2 0.000 0.050 0.0000
C( 5)- C( 2)- H( 6) 123.539 120.000 0.09 0.0108
IN-PLN 5- 2- 6 123.539 120.000 0.360 0.0988
OUT-PL 2- 1- 2 0.020 0.050 0.0000
C( 1)- S( 3)- C( 7) 88.387 0.000 0.000 0.0000 0.25197.6665
C( 2)- C( 5)- C( 7) 112.320 120.000 0.12 -0.0112
IN-PLN 2- 5- 7 112.320 120.000 0.430 0.5559
OUT-PL 5- 8- 5 0.000 0.050 0.0000
C( 2)- C( 5)- H( 8) 123.533 120.000 0.09 0.0108
IN-PLN 2- 5- 8 123.533 120.000 0.360 0.0985
OUT-PL 5- 7- 5 0.000 0.050 0.0000
C( 7)- C( 5)- H( 8) 124.147 120.000 0.09 -0.0081
IN-PLN 7- 5- 8 124.147 120.000 0.360 0.1357
OUT-PL 5- 2- 5 0.000 0.050 0.0000
S( 3)- C( 7)- C( 5) 113.491 0.000 0.12 60.6180
IN-PLN 3- 7- 5 113.491 0.000 0.000 0.0000
OUT-PL 7- 9- 7 0.028 0.050 0.0000
S( 3)- C( 7)- H( 9) 122.699 0.000 0.09 49.3931
IN-PLN 3- 7- 9 122.699 0.000 0.000 0.0000
OUT-PL 7- 5- 7 0.000 0.050 0.0000
C( 5)- C( 7)- H( 9) 123.810 120.000 0.360 0.1145 0.09 -0.0075
DIHEDRAL ANGLES, TORSIONAL ENERGY (ET) ( 16 ANGLES)
ET = (V1/2)(1+COS(W))+(V2/2)(1-COS(2W))+(V3/2)(1+COS(3W))
SIGN OF ANGLE A-B-C-D : WHEN LOOKING THROUGH B TOWARD C,
IF D IS COUNTERCLOCKWISE FROM A, NEGATIVE.
A T O M S OMEGA V1 V2 V3 ET
C( 1) C( 2) C( 5) C( 7) 0.000 -0.930 1.828 0.000 -0.930
C( 1) C( 2) C( 5) H( 8) 180.000 0.000 2.057 -1.060 0.000
C( 1) S( 3) C( 7) C( 5) -0.077 0.000 0.000 0.000 0.000
C( 1) S( 3) C( 7) H( 9) 179.926 0.000 0.000 0.000 0.000
C( 2) C( 1) S( 3) C( 7) 0.079 0.000 0.000 0.000 0.000
C( 2) C( 5) C( 7) S( 3) 0.056 0.000 0.000 0.000 0.000
C( 2) C( 5) C( 7) H( 9) -179.956 0.000 8.690 -1.060 0.000
S( 3) C( 1) C( 2) C( 5) -0.069 0.000 0.000 0.000 0.000
S( 3) C( 1) C( 2) H( 6) 179.956 0.000 0.000 0.000 0.000
S( 3) C( 7) C( 5) H( 8) -179.931 0.000 0.000 0.000 0.000
H( 4) C( 1) C( 2) C( 5) 179.941 0.000 8.687 -1.060 0.000
H( 4) C( 1) C( 2) H( 6) -0.034 0.000 14.478 0.000 0.000
H( 4) C( 1) S( 3) C( 7) -179.934 0.000 0.000 0.000 0.000
H( 6) C( 2) C( 5) C( 7) 180.000 0.000 2.057 -1.060 0.000
H( 6) C( 2) C( 5) H( 8) -0.034 0.000 3.428 0.000 0.000
H( 8) C( 5) C( 7) H( 9) 0.063 0.000 14.484 0.000 0.000
INITIAL STERIC ENERGY IS************ KCAL.
COMPRESSION-1168373.1250
BENDING 1.8106
STRETCH-BEND 417.6641
VANDERWAALS
1,4 ENERGY -0.1953
OTHER -0.0384
TORSIONAL -0.9300
CHARGE-DIPOLE 0.0000
0 -----------------------------------------------------------------
0 COORDINATES TRANSLATED TO NEW ORIGIN WHICH IS CENTER OF MASS
C( 1) -0.08681 1.24160 0.00060 ( 2)
C( 2) -1.32222 0.73463 -0.00030 ( 2)
S( 3) 1.19017 -0.00002 -0.00029 (15)
H( 4) 0.13011 2.30930 0.00152 ( 5)
C( 5) -1.32215 -0.73457 -0.00022 ( 2)
H( 6) -2.23051 1.33664 -0.00064 ( 5)
C( 7) -0.08696 -1.24160 0.00057 ( 2)
H( 8) -2.23056 -1.33666 -0.00097 ( 5)
H( 9) 0.13012 -2.30930 0.00157 ( 5)
MOMENT OF INERTIA WITH THE PRINCIPAL AXES
(1) UNIT = 10**(-39) GM*CM**2
IX= 10.6764 IY= 16.1868 IZ= 26.8632
(2) UNIT = AU A**2
IX= 64.3041 IY= 97.4930 IZ= 161.7970
0 DIPOLE MOMENT = 0.000 D
0 PI DIPOLE MOMENT COMPONENTS
X= 0.0000 Y= 0.0000 Z= 0.0000
0 SIGMA DIPOLE MOMENT COMPONENTS
X= 0.0000 Y= 0.0000 Z= 0.0000
0 PLANAR
------
F-MATRIX (TAPE9)
-0.20555
-0.21244 -0.20555
0.00000 -0.09905 -0.20555
0.02696 0.00000 -0.21248 -0.20555
0 H-CORE MATRIX
-1.08238
-0.07602 -1.16373
0.00000 -0.06049 -1.16375
0.00000 0.00000 -0.07604 -1.08240
0 MOLECULAR ORBITALS
0.42257 0.56673 0.56695 0.42286
0.56695 0.42286 -0.42257 -0.56673
0.56695 -0.42286 -0.42257 0.56673
0.42257 -0.56673 0.56695 -0.42286
0 EIGENVALUES
-0.46322 -0.39106 -0.02004 0.05212
0 DENSITY MATRIX
1.00000 0.95846 0.00000 -0.28524
0.95846 1.00000 0.28524 0.00000
0.00000 0.28524 1.00000 0.95846
-0.28524 0.00000 0.95846 1.00000
0 ELECTRON DENSITIES
1.0000 1.0000 1.0000 1.0000
0 BOND ORDERS (P) AND RESONANCE INTEGRALS (B) FOR PI-BONDS
---NONPLANAR GEOMETRY--- ----PLANAR GEOMETRY----
BOND P(W) B(W) P*B(W) P(0) B(0) P*B(0)
1- 2 0.9585 1.0071 0.9652 0.9585 1.0071 0.9652
2- 5 0.2852 0.8013 0.2286 0.2852 0.8013 0.2286
5- 7 0.9585 1.0074 0.9656 0.9585 1.0074 0.9656
0 BOND ENERGY FROM SCF CALCULATION
SIGMA-BOND -234.15
PI-BOND -123.67
TOTAL ENERGY -357.82
0 INITIAL ENERGY REQUIRES 0.00 SECONDS.
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