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.