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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.
Modified: Tue Apr 14 16:00:00 1992 GMT
Page accessed 4667 times since Sat Apr 17 21:32:57 1999 GMT