* model compound B QM vibrational analysis * using CHARMM * !copy model_b_freq_g03.sec to fort.12 prior !to running this script so that CHARMM may !access the QM force constants !Note the use of the gaussian keyword IOP(7/33=1) !in the file created by gen_model_b.inp. This !keyword is required to write the "Force Constants !in Cartesian Coordinates" in the gaussian output !so that it may be extracted for use in CHARMM. !As of g03, it is necessary to delete the first !three blanks from each line of the gaussian !force constants file to make it compatible !with CHARMM system "cp model_b_freq_g03.sec fort.12" bomlev -1 MOLVIB NDI1 39 NDI2 39 NDI3 48 NATOM 15 NOTOpology GFX DIM 39 39 48 PRNT 0 CART 15 0 !Input or Z-matrix orientation -2.020405 -0.881706 0.000000 12.01100 -3.109614 -0.852962 0.000000 1.00800 -1.656237 -1.416879 -0.879694 1.00800 -1.656237 -1.416879 0.879694 1.00800 -1.527686 0.542998 0.000000 12.01100 -2.257088 1.532228 0.000000 15.99940 -0.155958 0.709227 0.000000 14.00700 0.186812 1.671823 0.000000 1.00800 0.708908 -0.348068 0.000000 14.00700 1.967752 -0.065887 0.000000 12.01100 2.321114 0.973836 0.000000 1.00800 2.977867 -1.164288 0.000000 12.01100 3.623493 -1.101186 0.882247 1.00800 2.468061 -2.129196 0.000000 1.00800 3.623493 -1.101186 -0.882247 1.00800 IC 1 1 2 0 0 ! 1, C1-H11 1 1 3 0 0 ! 2, C1-H12 1 1 4 0 0 ! 3, C1-H13 1 1 5 0 0 ! 4, C1-C2 1 5 6 0 0 ! 5, C2-O2 1 5 7 0 0 ! 6, C2-N3 1 7 8 0 0 ! 7, N3-H3 1 7 9 0 0 ! 8, N3-N4 1 9 10 0 0 ! 9, N4-C5 1 10 11 0 0 ! 10, C5-H5 1 10 12 0 0 ! 11, C5-C6 1 12 13 0 0 ! 12, C6-H61 1 12 14 0 0 ! 13, C6-H62 1 12 15 0 0 ! 14, C6-H63 2 2 1 3 0 ! 15, H11-C1-H12 2 2 1 4 0 ! 16, H11-C1-H13 2 3 1 4 0 ! 17, H12-C1-H13 2 2 1 5 0 ! 18, H11-C1-C2 2 3 1 5 0 ! 19, H12-C1-C2 2 4 1 5 0 ! 20, H13-C1-C2 2 1 5 7 0 ! 21, C1-C2-N3 2 1 5 6 0 ! 22, C1-C2-O2 2 6 5 7 0 ! 23, O2-C2-N3 2 5 7 9 0 ! 24, C2-N3-N4 2 5 7 8 0 ! 25, C2-N3-H3 2 8 7 9 0 ! 26, H3-N3-N4 2 7 9 10 0 ! 27, N3-N4-C5 2 9 10 12 0 ! 28, N4-C5-C6 2 9 10 11 0 ! 29, N4-C5-H5 2 11 10 12 0 ! 30, H5-C5-N4 2 10 12 13 0 ! 31, C5-C6-H61 2 10 12 14 0 ! 32, C5-C6-H62 2 10 12 15 0 ! 33, C5-C6-H63 2 13 12 14 0 ! 34, H61-C6-H62 2 13 12 15 0 ! 35, H61-C6-H63 2 14 12 15 0 ! 36, H62-C6-H63 3 6 1 7 5 ! 37, O2-C1-N7-C2 wag 3 8 5 9 7 ! 38, H3-C2-N4-N3 wag 3 11 9 12 10 ! 39, H5-N4-C6-C5 wag 4 2 1 5 7 ! 40, H11-C1-C2-N3 4 3 1 5 7 ! 41, H12-C1-C2-N3 4 4 1 5 7 ! 42, H13-C1-C2-N3 4 1 5 7 9 ! 43, C1-C2-N3-N4 4 5 7 9 10 ! 44, C2-N3-N4-C5 4 7 9 10 12 ! 45, N3-N4-C5-C6 4 9 10 12 13 ! 46, N4-C5-C6-H61 4 9 10 12 14 ! 47, N4-C5-C6-H62 4 9 10 12 15 ! 48, N4-C5-C6-H63 UMAT 0 1 0 ! row normalization 1 1 1. 1 2 1. 1 3 1. 2 1 2. 2 2 -1. 2 3 -1. 3 2 1. 3 3 -1. 4 4 1. 5 5 1. 6 6 1. 7 7 1. 8 8 1. 9 9 1. 10 10 1. 11 11 1. 12 12 1. 12 13 1. 12 14 1. 13 12 2. 13 13 -1. 13 14 -1. 14 13 1. 14 14 -1. 15 15 1. 15 16 1. 15 17 1. 15 18 -1. 15 19 -1. 15 20 -1. 16 15 2. 16 16 -1. 16 17 -1. 17 16 1. 17 17 -1. 18 18 2. 18 19 -1. 18 20 -1. 19 19 1. 19 20 -1. 20 22 1. 20 23 -1. 21 21 2. 21 22 -1. 21 23 -1. 22 25 1. 22 26 -1. 23 24 2. 23 25 -1. 23 26 -1. 24 27 1. 25 29 1. 25 30 -1. 26 28 2. 26 29 -1. 26 29 -1. 27 34 1. 27 35 1. 27 36 1. 27 31 -1. 27 32 -1. 27 33 -1. 28 34 2. 28 35 -1. 28 36 -1. 29 35 1. 29 36 -1. 30 31 2. 30 32 -1. 30 33 -1. 31 32 2. 31 33 -1. 32 37 1. 33 38 1. 34 39 1. 35 40 1. 35 41 1. 35 42 1. 36 43 1. 37 44 1. 38 45 1. 39 46 1. 39 47 1. 39 48 1. -1 FMAT 1 1 12 PED 8 15 2 1 12 2 2 13 2 3 14 2 15 27 2 16 28 2 17 29 2 18 30 2 19 31 1 sCH3 2 sCH3a 3 sCH3a' 4 sC1-C 5 sC=O 6 sC-N 7 sN-H 8 sN-N 9 sN=C 10 sC5-H 11 sC5-C 15 dCH3 16 dCH3a 17 dCH3a' 18 rCH3 19 rCH3' 20 rC=O 21 dC1CN 22 rNH 23 dC2NN 24 dN3NC 25 rC5H 26 dN4CC 32 wC=O 33 wNH 34 wC5H 35 tC1H3 36 tC2N 37 tN3N 38 tN4C 39 tC6H3 -1 SCALE 1.099 END !for scale factor, see !Scott and Radom, JPC, 100, 16502(1996) note use of square of scaling factor stop