#!/usr/bin/tcsh #$ -S /usr/bin/tcsh #$ -j y #$ -o /home/zgf/test.out #$ -N TSBu12re #$ -pe pvm 2 #$ -m e # Author: Zygmunt Flisak # Added to Database: 31/01/05 # Note that this input includes the script to run it on Rhodium # in parallel on two processors. setenv ADFHOME /home/programs/ADF/adf2002/adf.03 setenv ADFBIN $ADFHOME/bin setenv ADFRESOURCES $ADFHOME/atomicdata setenv SCMLICENSE /home/programs/ADF/adf2002/licence setenv NSCM 2 setenv SCMSPAWNSCRIPT $ADFBIN/adfs setenv SCMWISH /usr/bin/wish8.3 setenv GNUPLOT /usr/bin/gnuplot setenv PVM_ROOT /usr/lib/pvm3 setenv PVM_ARCH `$PVM_ROOT/lib/pvmgetarch` setenv SCM_TMPDIR $TMPDIR setenv SCM_USETMPDIR yes setenv OMP_NWM_THREADS=1 unlimit stacksize cd $TMPDIR $ADFBIN/adf << eor TITLE Transition state QM/MM input file MAXMEMORYUSAGE 128 XC LDA VWN GGA Becke Perdew END GEOMETRY ITERATIONS 200 HESSUPD BFGS CONVERGE e=1e-4 grad=1e-3 rad=1e-2 angle=0.5 STEP rad=0.3 angle=10 DIIS ndiis=5 ok=10.0 cyc=3 END NOPRINT EPauli QMpot SFO SCF INTEGRATION 5.0 5.0 SCF ITERATIONS 400 CONVERGE 1E-6 1E-5 MIXING 0.2 DIIS N=10 OK=0.5 cyc=5 CX=5.0 BFAC=0 END UNRESTRICTED # The Ti atom is assumed to be in the +3 oxidation state. CHARGE 0 1 # This system is a model of a heterogeneous Ziegler-Natta catalyst formed # by the reaction of TiCl4 and MgCl2. Note the special form of the geometry # specification and QM/MM part in order to describe the MgCl2 surface which is # largely (though not exclusively) MM. The surface is frozen # in place. The ordering of the QM atoms is # also important to ensure that the QM surface atoms remain frozen while # being described by internal coordinates. The parameters for the MM atoms # must be given with respect to the surface QM atoms to ensure that they too # remain fixed in place. ATOMS internal Mg 0 0 0 0 0 0 Mg 1 0 0 r2 0 0 Cl 2 1 0 r3 a3 0 Cl 2 1 3 r4 a4 d4 Cl 1 2 3 r5 a5 d5 Cl 2 1 3 r6 a6 d6 Cl 2 1 3 r7 a7 d7 Cl 1 2 3 r8 a8 d8 Ti 8 1 2 r9 a9 d9 C 9 8 1 r10 a10 d10 C 10 9 8 r11 a11 d11 C 11 10 9 r12 a12 d12 H 12 11 10 r13 a13 d13 H 12 11 10 r14 a14 d14 H 11 10 9 r15 a15 d15 C 11 10 9 r16 a16 d16 C 10 9 8 r17 a17 d17 H 17 10 9 r18 a18 d18 C 17 10 9 r19 a19 d19 H 17 10 9 r20 a20 d20 H 10 9 8 r21 a21 d21 C 10 9 8 r22 a22 d22 H 19 17 10 r23 a23 d23 H 19 17 10 r24 a24 d24 H 19 17 10 r25 a25 d25 O 9 8 1 r26 a26 d26 C 26 9 8 r27 a27 d27 C 26 9 8 r28 a28 d28 C 28 26 9 r29 a29 d29 C 27 26 9 r30 a30 d30 H 29 28 26 r31 a31 d31 H 30 27 26 r32 a32 d32 H 27 26 9 r33 a33 d33 C 28 26 9 r34 a34 d34 H 29 28 26 r35 a35 d35 H 30 27 26 r36 a36 d36 H 27 26 9 r37 a37 d37 H 28 26 9 r38 a38 d38 H 22 10 9 r39 a39 d39 H 22 10 9 r40 a40 d40 H 22 10 9 r41 a41 d41 H 34 28 26 r42 a42 d42 H 34 28 26 r43 a43 d43 H 34 28 26 r44 a44 d44 H 16 11 12 r45 a45 d45 H 16 45 11 r46 a46 d46 H 16 45 46 r47 a47 d47 Mg 5 1 2 r48 a48 d48 Mg 5 1 2 r49 a49 d49 Mg 6 2 1 r50 a50 d50 Mg 50 6 2 r51 a51 d51 Mg 48 5 1 r52 a52 d52 Mg 5 1 2 r53 a53 d53 Mg 3 2 1 r54 a54 d54 Mg 6 2 1 r55 a55 d55 Mg 55 6 2 r56 a56 d56 Mg 56 55 6 r57 a57 d57 Cl 1 2 3 r58 a58 d58 Cl 50 6 2 r59 a59 d59 Cl 50 6 2 r60 a60 d60 Cl 51 50 6 r61 a61 d61 Cl 49 5 1 r62 a62 d62 Cl 49 5 1 r63 a63 d63 Cl 51 50 6 r64 a64 d64 Cl 50 6 2 r65 a65 d65 Cl 54 3 2 r66 a66 d66 Cl 55 6 2 r67 a67 d67 Cl 55 6 2 r68 a68 d68 Cl 56 55 6 r69 a69 d69 Cl 49 5 1 r70 a70 d70 Cl 52 48 5 r71 a71 d71 Cl 55 6 2 r72 a72 d72 Cl 57 56 69 r73 a73 d73 Cl 55 6 2 r74 a74 d74 Cl 54 3 2 r75 a75 d75 Cl 53 5 1 r76 a76 d76 Cl 52 48 5 r77 a77 d77 Mg 66 54 3 r78 a78 d78 Mg 78 66 54 r79 a79 d79 Mg 79 78 66 r80 a80 d80 Mg 80 79 68 r81 a81 d81 Mg 78 66 54 r82 a82 d82 Mg 82 78 66 r83 a83 d83 Mg 78 66 54 r84 a84 d84 Mg 82 78 66 r85 a85 d85 Mg 84 79 78 r86 a86 d86 Mg 86 78 79 r87 a87 d87 Mg 81 80 87 r88 a88 d88 Mg 81 80 87 r89 a89 d89 Cl 89 81 80 r90 a90 d90 Cl 87 88 63 r91 a91 d91 Cl 86 87 91 r92 a92 d92 Cl 78 66 54 r93 a93 d93 Cl 84 78 66 r94 a94 d94 Cl 85 82 78 r95 a95 d95 Cl 82 78 66 r96 a96 d96 Cl 78 66 54 r97 a97 d97 Cl 79 78 66 r98 a98 d98 Cl 98 78 82 r99 a99 d99 Cl 88 81 80 r100 a100 d100 Cl 89 81 80 r101 a101 d101 Cl 85 82 78 r102 a102 d102 Cl 86 102 87 r103 a103 d103 Cl 87 86 93 r104 a104 d104 Cl 87 86 93 r105 a105 d105 Cl 89 81 80 r106 a106 d106 Cl 85 82 78 r107 a107 d107 Cl 82 78 66 r108 a108 d108 Cl 78 66 54 r109 a109 d109 Cl 79 78 66 r110 a110 d110 Cl 80 79 98 r111 a111 d111 Cl 81 80 111 r112 a112 d112 Cl 81 80 111 r113 a113 d113 Mg 60 50 6 r114 a114 d114 Mg 114 60 50 r115 a115 d115 Mg 115 114 60 r116 a116 d116 Mg 62 49 5 r117 a117 d117 Mg 114 60 50 r118 a118 d118 Mg 115 114 60 r119 a119 d119 Mg 119 115 114 r120 a120 d120 Mg 116 115 119 r121 a121 d121 Mg 121 116 115 r122 a122 d122 Mg 117 62 49 r123 a123 d123 Mg 116 115 119 r124 a124 d124 Mg 116 115 119 r125 a125 d125 Cl 117 62 49 r126 a126 d126 Cl 125 116 124 r127 a127 d127 Cl 116 115 119 r128 a128 d128 Cl 115 114 60 r129 a129 d129 Cl 114 60 50 r130 a130 d130 Cl 117 62 49 r131 a131 d131 Cl 124 116 115 r132 a132 d132 Cl 124 116 115 r133 a133 d133 Cl 120 119 115 r134 a134 d134 Cl 117 62 49 r135 a135 d135 Cl 122 121 116 r136 a136 d136 Cl 120 119 115 r137 a137 d137 Cl 116 115 129 r138 a138 d138 Cl 115 114 60 r139 a139 d139 Cl 114 60 50 r140 a140 d140 Cl 125 116 138 r141 a141 d141 Cl 122 121 116 r142 a142 d142 Cl 117 62 49 r143 a143 d143 Cl 122 121 116 r144 a144 d144 Cl 121 116 115 r145 a145 d145 Cl 121 116 115 r146 a146 d146 Cl 119 115 114 r147 a147 d147 Cl 119 115 114 r148 a148 d148 Cl 120 119 115 r149 a149 d149 END # The first few frozen atoms are the QM part of the MgCl2 surface. # The isolated frozen parameter r11 is the reaction coordinate. # The remaining frozen atoms are the MM part of the surface. GEOVAR r2 = 3.64001 F r3 = 2.57387 F a3 = 45.0016 F r4 = 2.57380 F a4 = 45.0000 F d4 = 180.0000 F r5 = 2.57387 F a5 = 134.9984 F d5 = 0.0000 F r6 = 2.57387 F a6 = 135.0016 F d6 = 0.0000 F r7 = 2.51989 a7 = 95.1102148 d7 = 109.9042707 r8 = 2.53462 a8 = 93.5240251 d8 = -109.3433560 r9 = 2.42757 a9 = 104.2806757 d9 = -30.9760905 r10 = 2.28931 a10 = 87.4533958 d10 = -129.7999987 r11 = 2.25000 F a11 = 67.5526057 d11 = -84.4414246 r12 = 1.40661 a12 = 115.9704789 d12 = -9.8984477 r13 = 1.09367 a13 = 119.2334892 d13 = -106.1935980 r14 = 1.09566 a14 = 118.2846009 d14 = 105.1026923 r15 = 1.09455 a15 = 97.5716688 d15 = -137.6286410 r16 = 1.52283 a16 = 86.6738899 d16 = 107.3935653 r17 = 1.52835 a17 = 127.7970797 d17 = -4.1018061 r18 = 1.10414 a18 = 107.9565359 d18 = -119.3464363 r19 = 1.53423 a19 = 113.9747178 d19 = 119.8275981 r20 = 1.09849 a20 = 110.0254962 d20 = -2.5647446 r21 = 1.14774 a21 = 60.6584174 d21 = 82.4385995 r22 = 1.52360 a22 = 120.6508476 d22 = 176.4565943 r23 = 1.09953 a23 = 112.2546557 d23 = 61.9608978 r24 = 1.10023 a24 = 109.9600602 d24 = -178.2159580 r25 = 1.10165 a25 = 110.9660713 d25 = -59.3805566 r26 = 2.30233 a26 = 157.1206990 d26 = -63.3931427 r27 = 1.46730 a27 = 120.9036657 d27 = 8.9783857 r28 = 1.49320 a28 = 126.6710055 d28 = 166.4096120 r29 = 1.52175 a29 = 104.2307237 d29 = -170.4381133 r30 = 1.51893 a30 = 105.5931426 d30 = 146.8550436 r31 = 1.10344 a31 = 110.0430284 d31 = -86.7161531 r32 = 1.09858 a32 = 112.0384248 d32 = 154.4610904 r33 = 1.09722 a33 = 108.3475975 d33 = 24.7973597 r34 = 1.50924 a34 = 110.9035101 d34 = 65.3256183 r35 = 1.09971 a35 = 111.3344989 d35 = 153.0902446 r36 = 1.09935 a36 = 110.7191447 d36 = -84.4427336 r37 = 1.10149 a37 = 107.8245930 d37 = -94.1250870 r38 = 1.09918 a38 = 105.5608340 d38 = -53.3400766 r39 = 1.09925 a39 = 110.6006588 d39 = 136.0830405 r40 = 1.09577 a40 = 113.0024277 d40 = 14.1528002 r41 = 1.10372 a41 = 110.4873641 d41 = -106.5896370 r42 = 1.10192 a42 = 108.5641199 d42 = -178.1870079 r43 = 1.10024 a43 = 111.5640167 d43 = 62.7041673 r44 = 1.09688 a44 = 111.3331970 d44 = -60.1510704 r45 = 1.09625 a45 = 109.6556367 d45 = -62.2339560 r46 = 1.10388 a46 = 106.7214600 d46 = 240.2539625 r47 = 1.09860 a47 = 112.3287669 d47 = 240.4367861 r48 = 5.75542 F a48 = 116.5631 F d48 = 180.0000 F r49 = 2.57394 F a49 = 89.9985 F d49 = 180.0000 F r50 = 2.57394 F a50 = 90.0016 F d50 = 180.0000 F r51 = 3.64001 F a51 = 135.0000 F d51 = 180.0000 F r52 = 3.64006 F a52 = 50.7691 F d52 = 245.9036 F r53 = 2.57390 F a53 = 90.0007 F d53 = 89.9991 F r54 = 2.57390 F a54 = 89.9991 F d54 = 270.0006 F r55 = 2.57390 F a55 = 90.0009 F d55 = 270.0007 F r56 = 3.64001 F a56 = 90.0002 F d56 = 224.9984 F r57 = 3.64001 F a57 = 180.0000 F d57 = 0.0000 F r58 = 2.57380 F a58 = 135.0000 F d58 = 180.0000 F r59 = 2.57387 F a59 = 89.9984 F d59 = 0.0000 F r60 = 2.57387 F a60 = 89.9984 F d60 = 180.0000 F r61 = 2.57387 F a61 = 134.9985 F d61 = 0.0000 F r62 = 2.57387 F a62 = 89.9985 F d62 = 180.0000 F r63 = 2.57380 F a63 = 180.0000 F d63 = 0.0000 F r64 = 2.57387 F a64 = 134.9984 F d64 = 180.0000 F r65 = 2.57380 F a65 = 180.0000 F d65 = 0.0000 F r66 = 2.57380 F a66 = 90.0006 F d66 = 89.9984 F r67 = 2.57387 F a67 = 89.9993 F d67 = 270.0000 F r68 = 2.57380 F a68 = 89.9991 F d68 = 0.0000 F r69 = 2.57387 F a69 = 134.9984 F d69 = 89.9989 F r70 = 2.57390 F a70 = 89.9991 F d70 = 269.9993 F r71 = 2.57387 F a71 = 44.9999 F d71 = 144.7342 F r72 = 2.57387 F a72 = 90.0009 F d72 = 179.9968 F r73 = 2.57387 F a73 = 45.0016 F d73 = 180.0000 F r74 = 2.57387 F a74 = 90.0007 F d74 = 90.0000 F r75 = 2.57387 F a75 = 89.9969 F d75 = 180.0000 F r76 = 2.57387 F a76 = 89.9984 F d76 = 179.9968 F r77 = 2.57380 F a77 = 90.0000 F d77 = 234.7365 F r78 = 4.40506 F a78 = 125.2656 F d78 = 224.9985 F r79 = 3.64001 F a79 = 89.9986 F d79 = 30.0003 F r80 = 3.64001 F a80 = 180.0000 F d80 = 0.0000 F r81 = 3.64001 F a81 = 180.0000 F d81 = 0.0000 F r82 = 3.64001 F a82 = 90.0001 F d82 = 210.0012 F r83 = 3.64001 F a83 = 179.9984 F d83 = 215.0481 F r84 = 3.64001 F a84 = 90.0006 F d84 = 149.9996 F r85 = 3.63994 F a85 = 119.9990 F d85 = 269.9983 F r86 = 3.64001 F a86 = 29.9999 F d86 = 179.998 F r87 = 3.64001 F a87 = 120.001 F d87 = 0.0000 F r88 = 3.63994 F a88 = 60.0001 F d88 = 0.0000 F r89 = 3.63998 F a89 = 120.0010 F d89 = 0.0000 F r90 = 2.57380 F a90 = 45.0012 F d90 = 305.2636 F r91 = 2.57387 F a91 = 45.002 F d91 = 35.262 F r92 = 2.57387 F a92 = 45.002 F d92 = 0.0000 F r93 = 2.57390 F a93 = 54.7325 F d93 = 119.9988 F r94 = 2.57387 F a94 = 89.9984 F d94 = 54.7355 F r95 = 2.57380 F a95 = 90.0011 F d95 = 144.7359 F r96 = 2.57387 F a96 = 134.9969 F d96 = 215.2610 F r97 = 2.57380 F a97 = 125.2656 F d97 = 180.0000 F r98 = 2.57380 F a98 = 45.0000 F d98 = 144.7358 F r99 = 3.64001 F a99 = 135.003 F d99 = 180.000 F r100 = 2.57380 F a100 = 45.0011 F d100 = 54.7377 F r101 = 2.57380 F a101 = 45.0020 F d101 = 125.2636 F r102 = 2.57387 F a102 = 90.0016 F d102 = 324.7363 F r103 = 2.57380 F a103 = 26.566 F d103 = 0.000 F r104 = 2.57387 F a104 = 45.002 F d104 = 179.994 F r105 = 2.57387 F a105 = 134.998 F d105 = 179.994 F r106 = 2.57387 F a106 = 90.0022 F d106 = 35.2635 F r107 = 2.57394 F a107 = 135.0005 F d107 = 234.7370 F r108 = 2.57387 F a108 = 135.0000 F d108 = 35.2610 F r109 = 2.57387 F a109 = 54.7355 F d109 = 240.0011 F r110 = 2.57387 F a110 = 45.0016 F d110 = 324.7358 F r111 = 2.57387 F a111 = 45.0016 F d111 = 180.0000 F r112 = 2.57387 F a112 = 45.0016 F d112 = 0.0000 F r113 = 2.57387 F a113 = 135.0016 F d113 = 0.0000 F r114 = 4.40497 F a114 = 125.2664 F d114 = 45.0021 F r115 = 3.64001 F a115 = 89.9999 F d115 = 329.9970 F r116 = 3.64001 F a116 = 179.9984 F d116 = 35.3212 F r117 = 4.40497 F a117 = 125.2652 F d117 = 314.9987 F r118 = 3.64001 F a118 = 90.0014 F d118 = 149.9979 F r119 = 3.63996 F a119 = 60.0012 F d119 = 270.0016 F r120 = 3.64001 F a120 = 119.9997 F d120 = 0.0000 F r121 = 3.64005 F a121 = 120.0003 F d121 = 0.0000 F r122 = 3.64001 F a122 = 120.0003 F d122 = 180.0000 F r123 = 3.64005 F a123 = 89.9992 F d123 = 150.0020 F r124 = 3.63996 F a124 = 60.0003 F d124 = 0.0000 F r125 = 3.64001 F a125 = 180.0000 F d125 = 0.0000 F r126 = 2.57387 F a126 = 54.7370 F d126 = 0.0000 F r127 = 2.57387 F a127 = 45.0016 F d127 = 125.2626 F r128 = 2.57387 F a128 = 45.0016 F d128 = 125.2626 F r129 = 2.57387 F a129 = 45.0000 F d129 = 35.2649 F r130 = 2.57387 F a130 = 54.7359 F d130 = 119.9966 F r131 = 2.57387 F a131 = 54.7370 F d131 = 240.0006 F r132 = 2.57380 F a132 = 45.0014 F d132 = 125.2647 F r133 = 2.57387 F a133 = 89.9996 F d133 = 35.2664 F r134 = 2.57387 F a134 = 45.0015 F d134 = 54.7374 F r135 = 2.57390 F a135 = 54.7340 F d135 = 120.0014 F r136 = 2.57387 F a136 = 45.0016 F d136 = 305.2640 F r137 = 2.57077 F a137 = 135.0706 F d137 = 54.9458 F r138 = 2.57380 F a138 = 44.9999 F d138 = 180.0000 F r139 = 2.57380 F a139 = 45.0015 F d139 = 215.2649 F r140 = 2.57387 F a140 = 125.2664 F d140 = 180.0000 F r141 = 2.57387 F a141 = 45.0015 F d141 = 0.0000 F r142 = 2.57390 F a142 = 90.0002 F d142 = 35.2652 F r143 = 2.57394 F a143 = 125.2657 F d143 = 180.0033 F r144 = 2.57394 F a144 = 135.0000 F d144 = 125.2609 F r145 = 2.57387 F a145 = 135.0000 F d145 = 234.7382 F r146 = 2.57387 F a146 = 89.9991 F d146 = 324.7328 F r147 = 2.57387 F a147 = 90.0004 F d147 = 215.2649 F r148 = 2.57387 F a148 = 134.9986 F d148 = 305.2610 F r149 = 2.57395 F a149 = 135.0001 F d149 = 234.7374 F END # Note that in order to remain comparable with previous work, special fragment files # need to be used. This section gives their location. FRAGMENTS /home/zgf/atomicdata Ti Ti.2p.IV.2000.BP86.VWN.tape21 Cl Cl.2p.III.2000.BP86.VWN.tape21 Mg Mg.2p.III.2000.BP86.VWN.tape21 C C.1s.III.2000.BP86.VWN.tape21 O O.1s.III.2000.BP86.VWN.tape21 H H.III.2000.BP86.VWN.tape21 END QMMM OPTIMIZE MAX_GRADIENT 0.01 METHOD BFGS PRINT_CYCLES 100 SUBEND FORCE_FIELD_FILE /home/zgf/atomicdata/forcefield OUTPUT_LEVEL=1 WARNING_LEVEL=0 ELSTAT_COUPLING_MODEL=0 # This command is not documented by SCM (?) FIX_MM_GEOMETRY # No link atoms are used for an ionic system LINKS SUBEND MM_CONNECTION_TABLE 1 Mg QM 3 4 5 8 58 66 2 Mg QM 3 4 6 7 59 68 3 Cl QM 1 2 54 0 0 0 4 Cl QM 1 2 9 0 0 0 5 Cl QM 1 49 53 0 0 0 6 Cl QM 2 50 55 0 0 0 7 Cl QM 2 9 0 0 0 0 8 Cl QM 1 9 0 0 0 0 9 Ti QM 4 7 8 10 11 12 10 C_3 QM 9 20 30 31 0 0 11 C_3 QM 9 12 15 16 0 0 12 C_3 QM 9 11 13 14 0 0 13 H QM 12 17 18 19 0 0 14 H QM 12 0 0 0 0 0 15 H QM 11 0 0 0 0 0 16 C_3 QM 11 0 0 0 0 0 17 C_3 QM 13 0 0 0 0 0 18 H QM 13 0 0 0 0 0 19 C_3 QM 13 0 0 0 0 0 20 H QM 10 27 28 29 0 0 21 H QM 31 0 0 0 0 0 22 C_3 QM 31 0 0 0 0 0 23 H QM 31 0 0 0 0 0 24 H QM 43 0 0 0 0 0 25 H QM 43 0 0 0 0 0 26 O_2 QM 43 0 0 0 0 0 27 C_3 QM 20 0 0 0 0 0 28 C_3 QM 20 32 33 34 0 0 29 C_3 QM 20 0 0 0 0 0 30 C_3 QM 10 0 0 0 0 0 31 H QM 10 21 22 23 0 0 32 H QM 28 0 0 0 0 0 33 H QM 28 0 0 0 0 0 34 C_3 QM 28 0 0 0 0 0 35 H QM 9 36 37 0 0 0 36 H QM 35 39 42 46 0 0 37 H QM 35 38 43 47 0 0 38 H QM 37 39 40 44 0 0 39 H QM 36 38 41 45 0 0 40 H QM 38 0 0 0 0 0 41 H QM 39 0 0 0 0 0 42 H QM 36 0 0 0 0 0 43 H QM 24 25 26 37 0 0 44 H QM 38 0 0 0 0 0 45 H QM 39 0 0 0 0 0 46 H QM 36 0 0 0 0 0 47 H QM 37 0 0 0 0 0 48 Mg MM 62 63 71 0 0 0 49 Mg MM 5 58 62 63 70 0 50 Mg MM 6 59 60 65 67 0 51 Mg MM 60 61 64 65 69 0 52 Mg MM 62 70 71 76 77 0 53 Mg MM 5 66 70 75 76 0 54 Mg MM 3 66 68 74 75 0 55 Mg MM 6 67 68 72 74 0 56 Mg MM 60 67 69 72 73 0 57 Mg MM 61 69 73 0 0 0 58 Cl MM 1 49 0 0 0 0 59 Cl MM 2 50 0 0 0 0 60 Cl MM 50 51 56 0 0 0 61 Cl MM 51 57 0 0 0 0 62 Cl MM 48 49 52 0 0 0 63 Cl MM 48 49 0 0 0 0 64 Cl MM 51 0 0 0 0 0 65 Cl MM 50 51 0 0 0 0 66 Cl MM 1 53 54 0 0 0 67 Cl MM 50 55 56 0 0 0 68 Cl MM 2 54 55 0 0 0 69 Cl MM 51 56 57 0 0 0 70 Cl MM 49 52 53 0 0 0 71 Cl MM 48 52 0 0 0 0 72 Cl MM 55 56 0 0 0 0 73 Cl MM 56 57 0 0 0 0 74 Cl MM 54 55 0 0 0 0 75 Cl MM 53 54 0 0 0 0 76 Cl MM 52 53 0 0 0 0 77 Cl MM 52 0 0 0 0 0 78 Mg MM 93 97 98 109 110 0 79 Mg MM 92 98 99 110 111 0 80 Mg MM 91 99 100 111 112 0 81 Mg MM 90 100 101 112 113 0 82 Mg MM 94 96 97 108 109 0 83 Mg MM 95 96 108 0 0 0 84 Mg MM 93 94 97 102 103 0 85 Mg MM 94 95 96 102 107 0 86 Mg MM 92 93 98 103 104 0 87 Mg MM 91 92 99 104 105 0 88 Mg MM 90 91 100 105 106 0 89 Mg MM 90 101 106 0 0 0 90 Cl MM 81 88 89 0 0 0 91 Cl MM 80 87 88 0 0 0 92 Cl MM 79 86 87 0 0 0 93 Cl MM 78 84 86 0 0 0 94 Cl MM 82 84 85 0 0 0 95 Cl MM 83 85 0 0 0 0 96 Cl MM 82 83 85 0 0 0 97 Cl MM 78 82 84 0 0 0 98 Cl MM 78 79 86 0 0 0 99 Cl MM 79 80 87 0 0 0 100 Cl MM 80 81 88 0 0 0 101 Cl MM 81 89 0 0 0 0 102 Cl MM 84 85 0 0 0 0 103 Cl MM 84 86 0 0 0 0 104 Cl MM 86 87 0 0 0 0 105 Cl MM 87 88 0 0 0 0 106 Cl MM 88 89 0 0 0 0 107 Cl MM 85 0 0 0 0 0 108 Cl MM 82 83 0 0 0 0 109 Cl MM 78 82 0 0 0 0 110 Cl MM 78 79 0 0 0 0 111 Cl MM 79 80 0 0 0 0 112 Cl MM 80 81 0 0 0 0 113 Cl MM 81 0 0 0 0 0 114 Mg MM 129 130 134 139 140 0 115 Mg MM 128 129 133 138 139 0 116 Mg MM 127 128 132 138 141 0 117 Mg MM 126 131 135 142 143 0 118 Mg MM 130 137 140 0 0 0 119 Mg MM 133 134 139 147 148 0 120 Mg MM 134 137 140 148 149 0 121 Mg MM 132 136 141 145 146 0 122 Mg MM 135 136 142 144 145 0 123 Mg MM 135 143 144 0 0 0 124 Mg MM 132 133 138 146 147 0 125 Mg MM 126 127 136 141 142 0 126 Cl MM 117 125 0 0 0 0 127 Cl MM 116 125 0 0 0 0 128 Cl MM 115 116 0 0 0 0 129 Cl MM 114 115 0 0 0 0 130 Cl MM 114 118 0 0 0 0 131 Cl MM 117 0 0 0 0 0 132 Cl MM 116 121 124 0 0 0 133 Cl MM 115 119 124 0 0 0 134 Cl MM 114 119 120 0 0 0 135 Cl MM 117 122 123 0 0 0 136 Cl MM 121 122 125 0 0 0 137 Cl MM 118 120 0 0 0 0 138 Cl MM 115 116 124 0 0 0 139 Cl MM 114 115 119 0 0 0 140 Cl MM 114 118 120 0 0 0 141 Cl MM 116 121 125 0 0 0 142 Cl MM 117 122 125 0 0 0 143 Cl MM 117 123 0 0 0 0 144 Cl MM 122 123 0 0 0 0 145 Cl MM 121 122 0 0 0 0 146 Cl MM 121 124 0 0 0 0 147 Cl MM 119 124 0 0 0 0 148 Cl MM 119 120 0 0 0 0 149 Cl MM 120 0 0 0 0 0 SUBEND END END INPUT EOR