; ; GROMACS molecular topology file 'topol.top' for ; 8NTz4T in DCB solvent with N2 gas phase ; with Genral Amber Force Field (GAFF) in the form, ; ; E = sum_bonds (k_r/2)*(r - r_eq)^2 + ; sum_angles (k_theta/2)*(theta - theta_eq)^2 + ; sum_dihedrals k_phi*{1 + cos (n*phi - phi_0)} + ; sum_atomic-pairs [4*epsilon_ij*{(sigma_ij/r_ij)^12 - (sigma_ij/r_ij)^6} + ; {1/(4*pi*eps)}{(q_i*q_j)/r_ij}]. ; ; Makoto Yoneya, AIST ; [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ; name at.num mass charge ptype sigma epsilon ha 1 1.008 0.0 A 2.59964e-01 6.27600e-02 ca 6 12.010 0.0 A 3.39967e-01 3.59824e-01 cc 6 12.010 0.0 A 3.39967e-01 3.59824e-01 cd 6 12.010 0.0 A 3.39967e-01 3.59824e-01 n1 7 14.010 0.0 A 3.25000e-01 7.11280e-01 nc 7 14.010 0.0 A 3.25000e-01 7.11280e-01 #ifdef GROMOS_SULPHUR ss 16 32.060 0.0 A 3.30769e-01 1.90587e+00 #else ss 16 32.060 0.0 A 3.56359e-01 1.04600e+00 #endif cl 17 35.450 0.0 A 3.47094e-01 1.10876e+00 C1H 6 13.018 0.0 A 3.48876e-01 4.15890e-01 C2H 6 14.026 0.0 A 3.66694e-01 4.57730e-01 C3H 6 15.034 0.0 A 3.66694e-01 6.25090e-01 ;include "DCB.itp" [ moleculetype ] ;name nrexcl DCB 3 [ atoms ] ; nr type resi res atom cgnr charge mass #ifdef HEAVY_H 1 ca 1 SLV C1 1 -0.070795 8.986 2 ca 1 SLV C2 2 -0.135193 8.986 3 ca 1 SLV C3 3 -0.135193 8.986 4 ca 1 SLV C4 4 -0.070795 8.986 #else 1 ca 1 SLV C1 1 -0.070795 12.010 2 ca 1 SLV C2 2 -0.135193 12.010 3 ca 1 SLV C3 3 -0.135193 12.010 4 ca 1 SLV C4 4 -0.070795 12.010 #endif 5 ca 1 SLV C5 4 0.040545 12.010 6 ca 1 SLV C6 1 0.040545 12.010 7 cl 1 SLV CL1 1 -0.084545 35.450 8 cl 1 SLV CL2 4 -0.084545 35.450 #ifdef HEAVY_H 9 ha 1 SLV H1 1 0.114751 4.032 10 ha 1 SLV H2 2 0.135237 4.032 11 ha 1 SLV H3 3 0.135237 4.032 12 ha 1 SLV H4 4 0.114751 4.032 #else 9 ha 1 SLV H1 1 0.114751 1.008 10 ha 1 SLV H2 2 0.135237 1.008 11 ha 1 SLV H3 3 0.135237 1.008 12 ha 1 SLV H4 4 0.114751 1.008 #endif [ bonds ] ; ai aj funct r_eq k_r 1 2 1 1.3870e-01 4.0033e+05 1 6 1 1.3870e-01 4.0033e+05 1 9 1 1.0870e-01 2.8811e+05 2 3 1 1.3870e-01 4.0033e+05 2 10 1 1.0870e-01 2.8811e+05 3 4 1 1.3870e-01 4.0033e+05 3 11 1 1.0870e-01 2.8811e+05 4 5 1 1.3870e-01 4.0033e+05 4 12 1 1.0870e-01 2.8811e+05 5 6 1 1.3870e-01 4.0033e+05 5 8 1 1.7290e-01 2.7012e+05 6 7 1 1.7290e-01 2.7012e+05 [ pairs ] ; ai aj funct 1 4 1 1 8 1 1 11 1 2 5 1 2 7 1 2 12 1 3 8 1 4 7 1 4 10 1 5 11 1 6 3 1 6 10 1 6 12 1 7 8 1 8 12 1 9 3 1 9 5 1 9 7 1 9 10 1 10 11 1 11 12 1 [ angles ] ; ai aj ak funct theta_eq k_theta 1 2 3 1 1.1997e+02 5.6233e+02 1 2 10 1 1.2001e+02 4.0585e+02 1 6 5 1 1.1997e+02 5.6233e+02 1 6 7 1 1.1990e+02 4.8869e+02 2 1 6 1 1.1997e+02 5.6233e+02 2 1 9 1 1.2001e+02 4.0585e+02 2 3 4 1 1.1997e+02 5.6233e+02 2 3 11 1 1.2001e+02 4.0585e+02 3 2 10 1 1.2001e+02 4.0585e+02 3 4 5 1 1.1997e+02 5.6233e+02 3 4 12 1 1.2001e+02 4.0585e+02 4 3 11 1 1.2001e+02 4.0585e+02 4 5 6 1 1.1997e+02 5.6233e+02 4 5 8 1 1.1990e+02 4.8869e+02 5 4 12 1 1.2001e+02 4.0585e+02 5 6 7 1 1.1990e+02 4.8869e+02 6 1 9 1 1.2001e+02 4.0585e+02 6 5 8 1 1.1990e+02 4.8869e+02 [ dihedrals ] ; ai aj ak al func phi_0 k_phi n 1 2 3 4 1 180.00 15.16700 2 1 2 3 11 1 180.00 15.16700 2 1 6 5 4 1 180.00 15.16700 2 1 6 5 8 1 180.00 15.16700 2 2 1 6 5 1 180.00 15.16700 2 2 1 6 7 1 180.00 15.16700 2 2 3 4 5 1 180.00 15.16700 2 2 3 4 12 1 180.00 15.16700 2 3 4 5 6 1 180.00 15.16700 2 3 4 5 8 1 180.00 15.16700 2 4 3 2 10 1 180.00 15.16700 2 4 5 6 7 1 180.00 15.16700 2 5 4 3 11 1 180.00 15.16700 2 6 1 2 3 1 180.00 15.16700 2 6 1 2 10 1 180.00 15.16700 2 6 5 4 12 1 180.00 15.16700 2 7 6 5 8 1 180.00 15.16700 2 8 5 4 12 1 180.00 15.16700 2 9 1 2 3 1 180.00 15.16700 2 9 1 2 10 1 180.00 15.16700 2 9 1 6 5 1 180.00 15.16700 2 9 1 6 7 1 180.00 15.16700 2 10 2 3 11 1 180.00 15.16700 2 11 3 4 12 1 180.00 15.16700 2 1 3 2 10 1 180.00 4.60240 2 1 5 6 7 1 180.00 4.60240 2 2 4 3 11 1 180.00 4.60240 2 3 5 4 12 1 180.00 4.60240 2 4 6 5 8 1 180.00 4.60240 2 9 1 6 2 1 180.00 4.60240 2 ;include "N2m.itp" [ moleculetype ] ;name nrexcl N2m 3 [ atoms ] ; nr type resi res atom cgnr charge mass 1 n1 1 GAS N1 1 0.00000 14.010 2 n1 1 GAS N2 2 0.00000 14.010 [ bonds ] ; ai aj funct r_eq k_r 1 2 1 1.1240e-01 1.0223e+06 ;include "8NTz4T.itp" [ moleculetype ] ; Name nrexcl 8NTz4T 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 ss 1 POL S1 1 -0.03728 32.060 2 cc 1 POL C1 1 0.03232 12.010 #ifdef HEAVY_H 3 cd 1 POL C2 1 -0.13732 8.986 4 ha 1 POL H21 1 0.10304 4.032 #else 3 cd 1 POL C2 1 -0.13732 12.010 4 ha 1 POL H21 1 0.10304 1.008 #endif 5 cd 1 POL C3 1 0.00290 12.010 6 cc 1 POL C4 1 -0.06586 12.010 7 ss 1 POL S2 2 0.26394 32.060 8 nc 1 POL N1 2 -0.31739 14.010 9 ca 1 POL C5 2 0.26195 12.010 10 ca 1 POL C6 2 0.31473 12.010 11 nc 1 POL N2 2 -0.35209 14.010 12 ca 1 POL C7 2 -0.15834 12.010 13 ca 1 POL C8 3 -0.15834 12.010 14 ca 1 POL C9 4 -0.12503 12.010 #ifdef HEAVY_H 15 ca 1 POL C10 4 0.01429 8.986 16 ha 1 POL H101 4 0.07238 4.032 #else 15 ca 1 POL C10 4 0.01429 12.010 16 ha 1 POL H101 4 0.07238 1.008 #endif 17 nc 1 POL N3 5 -0.31739 14.010 18 ca 1 POL C11 5 0.26195 12.010 19 ca 1 POL C12 5 0.31473 12.010 20 nc 1 POL N4 5 -0.35209 14.010 21 ss 1 POL S3 5 0.26394 32.060 22 ca 1 POL C13 5 -0.12503 12.010 #ifdef HEAVY_H 23 ca 1 POL C14 5 0.01429 8.986 24 ha 1 POL H141 5 0.07238 4.032 #else 23 ca 1 POL C14 5 0.01429 12.010 24 ha 1 POL H141 5 0.07238 1.008 #endif 25 ss 1 POL S4 6 0.04090 32.060 26 cc 1 POL C15 6 -0.02701 12.010 #ifdef HEAVY_H 27 cd 1 POL C16 6 -0.19123 8.986 28 ha 1 POL H161 6 0.15727 4.032 29 cd 1 POL C17 6 -0.03814 8.986 30 ha 1 POL H171 6 0.10693 4.032 #else 27 cd 1 POL C16 6 -0.19123 12.010 28 ha 1 POL H161 6 0.15727 1.008 29 cd 1 POL C17 6 -0.03814 12.010 30 ha 1 POL H171 6 0.10693 1.008 #endif 31 cc 1 POL C18 6 0.00130 12.010 32 ss 1 POL S5 7 -0.03728 32.060 33 cc 1 POL C19 7 0.03232 12.010 #ifdef HEAVY_H 34 cd 1 POL C20 7 -0.13732 8.986 35 ha 1 POL H201 7 0.10304 4.032 #else 34 cd 1 POL C20 7 -0.13732 12.010 35 ha 1 POL H201 7 0.10304 1.008 #endif 36 cd 1 POL C21 7 0.00290 12.010 37 cc 1 POL C22 7 -0.06586 12.010 38 C2H 1 POL C23 7 0.05912 14.026 39 C1H 1 POL C24 7 0.02875 13.018 40 C2H 1 POL C25 8 -0.00066 14.026 41 C2H 1 POL C26 8 -0.00701 14.026 42 C2H 1 POL C27 8 -0.00737 14.026 43 C2H 1 POL C28 8 0.01876 14.026 44 C2H 1 POL C29 8 -0.00592 14.026 45 C2H 1 POL C30 8 -0.00751 14.026 46 C2H 1 POL C31 9 0.01071 14.026 47 C2H 1 POL C32 9 -0.00284 14.026 48 C2H 1 POL C33 9 -0.01256 14.026 49 C2H 1 POL C34 9 0.01503 14.026 50 C2H 1 POL C35 9 0.01106 14.026 51 C3H 1 POL C36 9 -0.01731 15.034 52 C2H 1 POL C37 10 -0.00066 14.026 53 C2H 1 POL C38 10 -0.00353 14.026 54 C2H 1 POL C39 10 0.00439 14.026 55 C2H 1 POL C40 10 -0.00309 14.026 56 C2H 1 POL C41 10 0.00084 14.026 57 C2H 1 POL C42 11 0.00185 14.026 58 C2H 1 POL C43 11 -0.01239 14.026 59 C2H 1 POL C44 11 0.01433 14.026 60 C2H 1 POL C45 11 0.01106 14.026 61 C3H 1 POL C46 11 -0.01731 15.034 62 C2H 1 POL C47 12 0.05912 14.026 63 C1H 1 POL C48 12 0.02875 13.018 64 C2H 1 POL C49 13 -0.00066 14.026 65 C2H 1 POL C50 13 -0.00353 14.026 66 C2H 1 POL C51 13 0.00439 14.026 67 C2H 1 POL C52 13 -0.00309 14.026 68 C2H 1 POL C53 13 0.00084 14.026 69 C2H 1 POL C54 14 0.00185 14.026 70 C2H 1 POL C55 14 -0.01239 14.026 71 C2H 1 POL C56 14 0.01433 14.026 72 C2H 1 POL C57 14 0.01106 14.026 73 C3H 1 POL C58 14 -0.01731 15.034 74 C2H 1 POL C59 15 -0.00066 14.026 75 C2H 1 POL C60 15 -0.00701 14.026 76 C2H 1 POL C61 15 -0.00737 14.026 77 C2H 1 POL C62 15 0.01876 14.026 78 C2H 1 POL C63 15 -0.00592 14.026 79 C2H 1 POL C64 15 -0.00751 14.026 80 C2H 1 POL C65 16 0.01071 14.026 81 C2H 1 POL C66 16 -0.00284 14.026 82 C2H 1 POL C67 16 -0.01256 14.026 83 C2H 1 POL C68 16 0.01503 14.026 84 C2H 1 POL C69 16 0.01106 14.026 85 C3H 1 POL C70 16 -0.01731 15.034 86 cc 1 POL C71 17 0.00130 12.010 87 ss 1 POL S6 17 0.04090 32.060 88 cc 1 POL C72 17 -0.02701 12.010 #ifdef HEAVY_H 89 cd 1 POL C73 17 -0.19123 8.986 90 ha 1 POL H731 17 0.15727 4.032 91 cd 1 POL C74 17 -0.03814 8.986 92 ha 1 POL H741 17 0.10693 4.032 #else 89 cd 1 POL C73 17 -0.19123 12.010 90 ha 1 POL H731 17 0.15727 1.008 91 cd 1 POL C74 17 -0.03814 12.010 92 ha 1 POL H741 17 0.10693 1.008 #endif 93 ss 2 POL S1 18 -0.03728 32.060 94 cc 2 POL C1 18 0.03232 12.010 #ifdef HEAVY_H 95 cd 2 POL C2 18 -0.13732 8.986 96 ha 2 POL H21 18 0.10304 4.032 #else 95 cd 2 POL C2 18 -0.13732 12.010 96 ha 2 POL H21 18 0.10304 1.008 #endif 97 cd 2 POL C3 18 0.00290 12.010 98 cc 2 POL C4 18 -0.06586 12.010 99 ss 2 POL S2 19 0.26394 32.060 100 nc 2 POL N1 19 -0.31739 14.010 101 ca 2 POL C5 19 0.26195 12.010 102 ca 2 POL C6 19 0.31473 12.010 103 nc 2 POL N2 19 -0.35209 14.010 104 ca 2 POL C7 19 -0.15834 12.010 105 ca 2 POL C8 20 -0.15834 12.010 106 ca 2 POL C9 21 -0.12503 12.010 #ifdef HEAVY_H 107 ca 2 POL C10 21 0.01429 8.986 108 ha 2 POL H101 21 0.07238 4.032 #else 107 ca 2 POL C10 21 0.01429 12.010 108 ha 2 POL H101 21 0.07238 1.008 #endif 109 nc 2 POL N3 22 -0.31739 14.010 110 ca 2 POL C11 22 0.26195 12.010 111 ca 2 POL C12 22 0.31473 12.010 112 nc 2 POL N4 22 -0.35209 14.010 113 ss 2 POL S3 22 0.26394 32.060 114 ca 2 POL C13 22 -0.12503 12.010 #ifdef HEAVY_H 115 ca 2 POL C14 22 0.01429 8.986 116 ha 2 POL H141 22 0.07238 4.032 #else 115 ca 2 POL C14 22 0.01429 12.010 116 ha 2 POL H141 22 0.07238 1.008 #endif 117 ss 2 POL S4 23 0.04090 32.060 118 cc 2 POL C15 23 -0.02701 12.010 #ifdef HEAVY_H 119 cd 2 POL C16 23 -0.19123 8.986 120 ha 2 POL H161 23 0.15727 4.032 121 cd 2 POL C17 23 -0.03814 8.986 122 ha 2 POL H171 23 0.10693 4.032 #else 119 cd 2 POL C16 23 -0.19123 12.010 120 ha 2 POL H161 23 0.15727 1.008 121 cd 2 POL C17 23 -0.03814 12.010 122 ha 2 POL H171 23 0.10693 1.008 #endif 123 cc 2 POL C18 23 0.00130 12.010 124 ss 2 POL S5 24 -0.03728 32.060 125 cc 2 POL C19 24 0.03232 12.010 #ifdef HEAVY_H 126 cd 2 POL C20 24 -0.13732 8.986 127 ha 2 POL H201 24 0.10304 4.032 #else 126 cd 2 POL C20 24 -0.13732 12.010 127 ha 2 POL H201 24 0.10304 1.008 #endif 128 cd 2 POL C21 24 0.00290 12.010 129 cc 2 POL C22 24 -0.06586 12.010 130 C2H 2 POL C23 24 0.05912 14.026 131 C1H 2 POL C24 24 0.02875 13.018 132 C2H 2 POL C25 25 -0.00066 14.026 133 C2H 2 POL C26 25 -0.00701 14.026 134 C2H 2 POL C27 25 -0.00737 14.026 135 C2H 2 POL C28 25 0.01876 14.026 136 C2H 2 POL C29 25 -0.00592 14.026 137 C2H 2 POL C30 25 -0.00751 14.026 138 C2H 2 POL C31 26 0.01071 14.026 139 C2H 2 POL C32 26 -0.00284 14.026 140 C2H 2 POL C33 26 -0.01256 14.026 141 C2H 2 POL C34 26 0.01503 14.026 142 C2H 2 POL C35 26 0.01106 14.026 143 C3H 2 POL C36 26 -0.01731 15.034 144 C2H 2 POL C37 27 -0.00066 14.026 145 C2H 2 POL C38 27 -0.00353 14.026 146 C2H 2 POL C39 27 0.00439 14.026 147 C2H 2 POL C40 27 -0.00309 14.026 148 C2H 2 POL C41 27 0.00084 14.026 149 C2H 2 POL C42 28 0.00185 14.026 150 C2H 2 POL C43 28 -0.01239 14.026 151 C2H 2 POL C44 28 0.01433 14.026 152 C2H 2 POL C45 28 0.01106 14.026 153 C3H 2 POL C46 28 -0.01731 15.034 154 C2H 2 POL C47 29 0.05912 14.026 155 C1H 2 POL C48 29 0.02875 13.018 156 C2H 2 POL C49 30 -0.00066 14.026 157 C2H 2 POL C50 30 -0.00353 14.026 158 C2H 2 POL C51 30 0.00439 14.026 159 C2H 2 POL C52 30 -0.00309 14.026 160 C2H 2 POL C53 30 0.00084 14.026 161 C2H 2 POL C54 31 0.00185 14.026 162 C2H 2 POL C55 31 -0.01239 14.026 163 C2H 2 POL C56 31 0.01433 14.026 164 C2H 2 POL C57 31 0.01106 14.026 165 C3H 2 POL C58 31 -0.01731 15.034 166 C2H 2 POL C59 32 -0.00066 14.026 167 C2H 2 POL C60 32 -0.00701 14.026 168 C2H 2 POL C61 32 -0.00737 14.026 169 C2H 2 POL C62 32 0.01876 14.026 170 C2H 2 POL C63 32 -0.00592 14.026 171 C2H 2 POL C64 32 -0.00751 14.026 172 C2H 2 POL C65 33 0.01071 14.026 173 C2H 2 POL C66 33 -0.00284 14.026 174 C2H 2 POL C67 33 -0.01256 14.026 175 C2H 2 POL C68 33 0.01503 14.026 176 C2H 2 POL C69 33 0.01106 14.026 177 C3H 2 POL C70 33 -0.01731 15.034 178 cc 2 POL C71 34 0.00130 12.010 179 ss 2 POL S6 34 0.04090 32.060 180 cc 2 POL C72 34 -0.02701 12.010 #ifdef HEAVY_H 181 cd 2 POL C73 34 -0.19123 8.986 182 ha 2 POL H731 34 0.15727 4.032 183 cd 2 POL C74 34 -0.03814 8.986 184 ha 2 POL H741 34 0.10693 4.032 #else 181 cd 2 POL C73 34 -0.19123 12.010 182 ha 2 POL H731 34 0.15727 1.008 183 cd 2 POL C74 34 -0.03814 12.010 184 ha 2 POL H741 34 0.10693 1.008 #endif 185 ss 3 POL S1 35 -0.03728 32.060 186 cc 3 POL C1 35 0.03232 12.010 #ifdef HEAVY_H 187 cd 3 POL C2 35 -0.13732 8.986 188 ha 3 POL H21 35 0.10304 4.032 #else 187 cd 3 POL C2 35 -0.13732 12.010 188 ha 3 POL H21 35 0.10304 1.008 #endif 189 cd 3 POL C3 35 0.00290 12.010 190 cc 3 POL C4 35 -0.06586 12.010 191 ss 3 POL S2 36 0.26394 32.060 192 nc 3 POL N1 36 -0.31739 14.010 193 ca 3 POL C5 36 0.26195 12.010 194 ca 3 POL C6 36 0.31473 12.010 195 nc 3 POL N2 36 -0.35209 14.010 196 ca 3 POL C7 36 -0.15834 12.010 197 ca 3 POL C8 37 -0.15834 12.010 198 ca 3 POL C9 38 -0.12503 12.010 #ifdef HEAVY_H 199 ca 3 POL C10 38 0.01429 8.986 200 ha 3 POL H101 38 0.07238 4.032 #else 199 ca 3 POL C10 38 0.01429 12.010 200 ha 3 POL H101 38 0.07238 1.008 #endif 201 nc 3 POL N3 39 -0.31739 14.010 202 ca 3 POL C11 39 0.26195 12.010 203 ca 3 POL C12 39 0.31473 12.010 204 nc 3 POL N4 39 -0.35209 14.010 205 ss 3 POL S3 39 0.26394 32.060 206 ca 3 POL C13 39 -0.12503 12.010 #ifdef HEAVY_H 207 ca 3 POL C14 39 0.01429 8.986 208 ha 3 POL H141 39 0.07238 4.032 #else 207 ca 3 POL C14 39 0.01429 12.010 208 ha 3 POL H141 39 0.07238 1.008 #endif 209 ss 3 POL S4 40 0.04090 32.060 210 cc 3 POL C15 40 -0.02701 12.010 #ifdef HEAVY_H 211 cd 3 POL C16 40 -0.19123 8.986 212 ha 3 POL H161 40 0.15727 4.032 213 cd 3 POL C17 40 -0.03814 8.986 214 ha 3 POL H171 40 0.10693 4.032 #else 211 cd 3 POL C16 40 -0.19123 12.010 212 ha 3 POL H161 40 0.15727 1.008 213 cd 3 POL C17 40 -0.03814 12.010 214 ha 3 POL H171 40 0.10693 1.008 #endif 215 cc 3 POL C18 40 0.00130 12.010 216 ss 3 POL S5 41 -0.03728 32.060 217 cc 3 POL C19 41 0.03232 12.010 #ifdef HEAVY_H 218 cd 3 POL C20 41 -0.13732 8.986 219 ha 3 POL H201 41 0.10304 4.032 #else 218 cd 3 POL C20 41 -0.13732 12.010 219 ha 3 POL H201 41 0.10304 1.008 #endif 220 cd 3 POL C21 41 0.00290 12.010 221 cc 3 POL C22 41 -0.06586 12.010 222 C2H 3 POL C23 41 0.05912 14.026 223 C1H 3 POL C24 41 0.02875 13.018 224 C2H 3 POL C25 42 -0.00066 14.026 225 C2H 3 POL C26 42 -0.00701 14.026 226 C2H 3 POL C27 42 -0.00737 14.026 227 C2H 3 POL C28 42 0.01876 14.026 228 C2H 3 POL C29 42 -0.00592 14.026 229 C2H 3 POL C30 42 -0.00751 14.026 230 C2H 3 POL C31 43 0.01071 14.026 231 C2H 3 POL C32 43 -0.00284 14.026 232 C2H 3 POL C33 43 -0.01256 14.026 233 C2H 3 POL C34 43 0.01503 14.026 234 C2H 3 POL C35 43 0.01106 14.026 235 C3H 3 POL C36 43 -0.01731 15.034 236 C2H 3 POL C37 44 -0.00066 14.026 237 C2H 3 POL C38 44 -0.00353 14.026 238 C2H 3 POL C39 44 0.00439 14.026 239 C2H 3 POL C40 44 -0.00309 14.026 240 C2H 3 POL C41 44 0.00084 14.026 241 C2H 3 POL C42 45 0.00185 14.026 242 C2H 3 POL C43 45 -0.01239 14.026 243 C2H 3 POL C44 45 0.01433 14.026 244 C2H 3 POL C45 45 0.01106 14.026 245 C3H 3 POL C46 45 -0.01731 15.034 246 C2H 3 POL C47 46 0.05912 14.026 247 C1H 3 POL C48 46 0.02875 13.018 248 C2H 3 POL C49 47 -0.00066 14.026 249 C2H 3 POL C50 47 -0.00353 14.026 250 C2H 3 POL C51 47 0.00439 14.026 251 C2H 3 POL C52 47 -0.00309 14.026 252 C2H 3 POL C53 47 0.00084 14.026 253 C2H 3 POL C54 48 0.00185 14.026 254 C2H 3 POL C55 48 -0.01239 14.026 255 C2H 3 POL C56 48 0.01433 14.026 256 C2H 3 POL C57 48 0.01106 14.026 257 C3H 3 POL C58 48 -0.01731 15.034 258 C2H 3 POL C59 49 -0.00066 14.026 259 C2H 3 POL C60 49 -0.00701 14.026 260 C2H 3 POL C61 49 -0.00737 14.026 261 C2H 3 POL C62 49 0.01876 14.026 262 C2H 3 POL C63 49 -0.00592 14.026 263 C2H 3 POL C64 49 -0.00751 14.026 264 C2H 3 POL C65 50 0.01071 14.026 265 C2H 3 POL C66 50 -0.00284 14.026 266 C2H 3 POL C67 50 -0.01256 14.026 267 C2H 3 POL C68 50 0.01503 14.026 268 C2H 3 POL C69 50 0.01106 14.026 269 C3H 3 POL C70 50 -0.01731 15.034 270 cc 3 POL C71 51 0.00130 12.010 271 ss 3 POL S6 51 0.04090 32.060 272 cc 3 POL C72 51 -0.02701 12.010 #ifdef HEAVY_H 273 cd 3 POL C73 51 -0.19123 8.986 274 ha 3 POL H731 51 0.15727 4.032 275 cd 3 POL C74 51 -0.03814 8.986 276 ha 3 POL H741 51 0.10693 4.032 #else 273 cd 3 POL C73 51 -0.19123 12.010 274 ha 3 POL H731 51 0.15727 1.008 275 cd 3 POL C74 51 -0.03814 12.010 276 ha 3 POL H741 51 0.10693 1.008 #endif 277 ss 4 POL S1 52 -0.03728 32.060 278 cc 4 POL C1 52 0.03232 12.010 #ifdef HEAVY_H 279 cd 4 POL C2 52 -0.13732 8.986 280 ha 4 POL H21 52 0.10304 4.032 #else 279 cd 4 POL C2 52 -0.13732 12.010 280 ha 4 POL H21 52 0.10304 1.008 #endif 281 cd 4 POL C3 52 0.00290 12.010 282 cc 4 POL C4 52 -0.06586 12.010 283 ss 4 POL S2 53 0.26394 32.060 284 nc 4 POL N1 53 -0.31739 14.010 285 ca 4 POL C5 53 0.26195 12.010 286 ca 4 POL C6 53 0.31473 12.010 287 nc 4 POL N2 53 -0.35209 14.010 288 ca 4 POL C7 53 -0.15834 12.010 289 ca 4 POL C8 54 -0.15834 12.010 290 ca 4 POL C9 55 -0.12503 12.010 #ifdef HEAVY_H 291 ca 4 POL C10 55 0.01429 8.986 292 ha 4 POL H101 55 0.07238 4.032 #else 291 ca 4 POL C10 55 0.01429 12.010 292 ha 4 POL H101 55 0.07238 1.008 #endif 293 nc 4 POL N3 56 -0.31739 14.010 294 ca 4 POL C11 56 0.26195 12.010 295 ca 4 POL C12 56 0.31473 12.010 296 nc 4 POL N4 56 -0.35209 14.010 297 ss 4 POL S3 56 0.26394 32.060 298 ca 4 POL C13 56 -0.12503 12.010 #ifdef HEAVY_H 299 ca 4 POL C14 56 0.01429 8.986 300 ha 4 POL H141 56 0.07238 4.032 #else 299 ca 4 POL C14 56 0.01429 12.010 300 ha 4 POL H141 56 0.07238 1.008 #endif 301 ss 4 POL S4 57 0.04090 32.060 302 cc 4 POL C15 57 -0.02701 12.010 #ifdef HEAVY_H 303 cd 4 POL C16 57 -0.19123 8.986 304 ha 4 POL H161 57 0.15727 4.032 305 cd 4 POL C17 57 -0.03814 8.986 306 ha 4 POL H171 57 0.10693 4.032 #else 303 cd 4 POL C16 57 -0.19123 12.010 304 ha 4 POL H161 57 0.15727 1.008 305 cd 4 POL C17 57 -0.03814 12.010 306 ha 4 POL H171 57 0.10693 1.008 #endif 307 cc 4 POL C18 57 0.00130 12.010 308 ss 4 POL S5 58 -0.03728 32.060 309 cc 4 POL C19 58 0.03232 12.010 #ifdef HEAVY_H 310 cd 4 POL C20 58 -0.13732 8.986 311 ha 4 POL H201 58 0.10304 4.032 #else 310 cd 4 POL C20 58 -0.13732 12.010 311 ha 4 POL H201 58 0.10304 1.008 #endif 312 cd 4 POL C21 58 0.00290 12.010 313 cc 4 POL C22 58 -0.06586 12.010 314 C2H 4 POL C23 58 0.05912 14.026 315 C1H 4 POL C24 58 0.02875 13.018 316 C2H 4 POL C25 59 -0.00066 14.026 317 C2H 4 POL C26 59 -0.00701 14.026 318 C2H 4 POL C27 59 -0.00737 14.026 319 C2H 4 POL C28 59 0.01876 14.026 320 C2H 4 POL C29 59 -0.00592 14.026 321 C2H 4 POL C30 59 -0.00751 14.026 322 C2H 4 POL C31 60 0.01071 14.026 323 C2H 4 POL C32 60 -0.00284 14.026 324 C2H 4 POL C33 60 -0.01256 14.026 325 C2H 4 POL C34 60 0.01503 14.026 326 C2H 4 POL C35 60 0.01106 14.026 327 C3H 4 POL C36 60 -0.01731 15.034 328 C2H 4 POL C37 61 -0.00066 14.026 329 C2H 4 POL C38 61 -0.00353 14.026 330 C2H 4 POL C39 61 0.00439 14.026 331 C2H 4 POL C40 61 -0.00309 14.026 332 C2H 4 POL C41 61 0.00084 14.026 333 C2H 4 POL C42 62 0.00185 14.026 334 C2H 4 POL C43 62 -0.01239 14.026 335 C2H 4 POL C44 62 0.01433 14.026 336 C2H 4 POL C45 62 0.01106 14.026 337 C3H 4 POL C46 62 -0.01731 15.034 338 C2H 4 POL C47 63 0.05912 14.026 339 C1H 4 POL C48 63 0.02875 13.018 340 C2H 4 POL C49 64 -0.00066 14.026 341 C2H 4 POL C50 64 -0.00353 14.026 342 C2H 4 POL C51 64 0.00439 14.026 343 C2H 4 POL C52 64 -0.00309 14.026 344 C2H 4 POL C53 64 0.00084 14.026 345 C2H 4 POL C54 65 0.00185 14.026 346 C2H 4 POL C55 65 -0.01239 14.026 347 C2H 4 POL C56 65 0.01433 14.026 348 C2H 4 POL C57 65 0.01106 14.026 349 C3H 4 POL C58 65 -0.01731 15.034 350 C2H 4 POL C59 66 -0.00066 14.026 351 C2H 4 POL C60 66 -0.00701 14.026 352 C2H 4 POL C61 66 -0.00737 14.026 353 C2H 4 POL C62 66 0.01876 14.026 354 C2H 4 POL C63 66 -0.00592 14.026 355 C2H 4 POL C64 66 -0.00751 14.026 356 C2H 4 POL C65 67 0.01071 14.026 357 C2H 4 POL C66 67 -0.00284 14.026 358 C2H 4 POL C67 67 -0.01256 14.026 359 C2H 4 POL C68 67 0.01503 14.026 360 C2H 4 POL C69 67 0.01106 14.026 361 C3H 4 POL C70 67 -0.01731 15.034 362 cc 4 POL C71 68 0.00130 12.010 363 ss 4 POL S6 68 0.04090 32.060 364 cc 4 POL C72 68 -0.02701 12.010 #ifdef HEAVY_H 365 cd 4 POL C73 68 -0.19123 8.986 366 ha 4 POL H731 68 0.15727 4.032 367 cd 4 POL C74 68 -0.03814 8.986 368 ha 4 POL H741 68 0.10693 4.032 #else 365 cd 4 POL C73 68 -0.19123 12.010 366 ha 4 POL H731 68 0.15727 1.008 367 cd 4 POL C74 68 -0.03814 12.010 368 ha 4 POL H741 68 0.10693 1.008 #endif 369 ss 5 POL S1 69 -0.03728 32.060 370 cc 5 POL C1 69 0.03232 12.010 #ifdef HEAVY_H 371 cd 5 POL C2 69 -0.13732 8.986 372 ha 5 POL H21 69 0.10304 4.032 #else 371 cd 5 POL C2 69 -0.13732 12.010 372 ha 5 POL H21 69 0.10304 1.008 #endif 373 cd 5 POL C3 69 0.00290 12.010 374 cc 5 POL C4 69 -0.06586 12.010 375 ss 5 POL S2 70 0.26394 32.060 376 nc 5 POL N1 70 -0.31739 14.010 377 ca 5 POL C5 70 0.26195 12.010 378 ca 5 POL C6 70 0.31473 12.010 379 nc 5 POL N2 70 -0.35209 14.010 380 ca 5 POL C7 70 -0.15834 12.010 381 ca 5 POL C8 71 -0.15834 12.010 382 ca 5 POL C9 72 -0.12503 12.010 #ifdef HEAVY_H 383 ca 5 POL C10 72 0.01429 8.986 384 ha 5 POL H101 72 0.07238 4.032 #else 383 ca 5 POL C10 72 0.01429 12.010 384 ha 5 POL H101 72 0.07238 1.008 #endif 385 nc 5 POL N3 73 -0.31739 14.010 386 ca 5 POL C11 73 0.26195 12.010 387 ca 5 POL C12 73 0.31473 12.010 388 nc 5 POL N4 73 -0.35209 14.010 389 ss 5 POL S3 73 0.26394 32.060 390 ca 5 POL C13 73 -0.12503 12.010 #ifdef HEAVY_H 391 ca 5 POL C14 73 0.01429 8.986 392 ha 5 POL H141 73 0.07238 4.032 #else 391 ca 5 POL C14 73 0.01429 12.010 392 ha 5 POL H141 73 0.07238 1.008 #endif 393 ss 5 POL S4 74 0.04090 32.060 394 cc 5 POL C15 74 -0.02701 12.010 #ifdef HEAVY_H 395 cd 5 POL C16 74 -0.19123 8.986 396 ha 5 POL H161 74 0.15727 4.032 397 cd 5 POL C17 74 -0.03814 8.986 398 ha 5 POL H171 74 0.10693 4.032 #else 395 cd 5 POL C16 74 -0.19123 12.010 396 ha 5 POL H161 74 0.15727 1.008 397 cd 5 POL C17 74 -0.03814 12.010 398 ha 5 POL H171 74 0.10693 1.008 #endif 399 cc 5 POL C18 74 0.00130 12.010 400 ss 5 POL S5 75 -0.03728 32.060 401 cc 5 POL C19 75 0.03232 12.010 #ifdef HEAVY_H 402 cd 5 POL C20 75 -0.13732 8.986 403 ha 5 POL H201 75 0.10304 4.032 #else 402 cd 5 POL C20 75 -0.13732 12.010 403 ha 5 POL H201 75 0.10304 1.008 #endif 404 cd 5 POL C21 75 0.00290 12.010 405 cc 5 POL C22 75 -0.06586 12.010 406 C2H 5 POL C23 75 0.05912 14.026 407 C1H 5 POL C24 75 0.02875 13.018 408 C2H 5 POL C25 76 -0.00066 14.026 409 C2H 5 POL C26 76 -0.00701 14.026 410 C2H 5 POL C27 76 -0.00737 14.026 411 C2H 5 POL C28 76 0.01876 14.026 412 C2H 5 POL C29 76 -0.00592 14.026 413 C2H 5 POL C30 76 -0.00751 14.026 414 C2H 5 POL C31 77 0.01071 14.026 415 C2H 5 POL C32 77 -0.00284 14.026 416 C2H 5 POL C33 77 -0.01256 14.026 417 C2H 5 POL C34 77 0.01503 14.026 418 C2H 5 POL C35 77 0.01106 14.026 419 C3H 5 POL C36 77 -0.01731 15.034 420 C2H 5 POL C37 78 -0.00066 14.026 421 C2H 5 POL C38 78 -0.00353 14.026 422 C2H 5 POL C39 78 0.00439 14.026 423 C2H 5 POL C40 78 -0.00309 14.026 424 C2H 5 POL C41 78 0.00084 14.026 425 C2H 5 POL C42 79 0.00185 14.026 426 C2H 5 POL C43 79 -0.01239 14.026 427 C2H 5 POL C44 79 0.01433 14.026 428 C2H 5 POL C45 79 0.01106 14.026 429 C3H 5 POL C46 79 -0.01731 15.034 430 C2H 5 POL C47 80 0.05912 14.026 431 C1H 5 POL C48 80 0.02875 13.018 432 C2H 5 POL C49 81 -0.00066 14.026 433 C2H 5 POL C50 81 -0.00353 14.026 434 C2H 5 POL C51 81 0.00439 14.026 435 C2H 5 POL C52 81 -0.00309 14.026 436 C2H 5 POL C53 81 0.00084 14.026 437 C2H 5 POL C54 82 0.00185 14.026 438 C2H 5 POL C55 82 -0.01239 14.026 439 C2H 5 POL C56 82 0.01433 14.026 440 C2H 5 POL C57 82 0.01106 14.026 441 C3H 5 POL C58 82 -0.01731 15.034 442 C2H 5 POL C59 83 -0.00066 14.026 443 C2H 5 POL C60 83 -0.00701 14.026 444 C2H 5 POL C61 83 -0.00737 14.026 445 C2H 5 POL C62 83 0.01876 14.026 446 C2H 5 POL C63 83 -0.00592 14.026 447 C2H 5 POL C64 83 -0.00751 14.026 448 C2H 5 POL C65 84 0.01071 14.026 449 C2H 5 POL C66 84 -0.00284 14.026 450 C2H 5 POL C67 84 -0.01256 14.026 451 C2H 5 POL C68 84 0.01503 14.026 452 C2H 5 POL C69 84 0.01106 14.026 453 C3H 5 POL C70 84 -0.01731 15.034 454 cc 5 POL C71 85 0.00130 12.010 455 ss 5 POL S6 85 0.04090 32.060 456 cc 5 POL C72 85 -0.02701 12.010 #ifdef HEAVY_H 457 cd 5 POL C73 85 -0.19123 8.986 458 ha 5 POL H731 85 0.15727 4.032 459 cd 5 POL C74 85 -0.03814 8.986 460 ha 5 POL H741 85 0.10693 4.032 #else 457 cd 5 POL C73 85 -0.19123 12.010 458 ha 5 POL H731 85 0.15727 1.008 459 cd 5 POL C74 85 -0.03814 12.010 460 ha 5 POL H741 85 0.10693 1.008 #endif 461 ss 6 POL S1 86 -0.03728 32.060 462 cc 6 POL C1 86 0.03232 12.010 #ifdef HEAVY_H 463 cd 6 POL C2 86 -0.13732 8.986 464 ha 6 POL H21 86 0.10304 4.032 #else 463 cd 6 POL C2 86 -0.13732 12.010 464 ha 6 POL H21 86 0.10304 1.008 #endif 465 cd 6 POL C3 86 0.00290 12.010 466 cc 6 POL C4 86 -0.06586 12.010 467 ss 6 POL S2 87 0.26394 32.060 468 nc 6 POL N1 87 -0.31739 14.010 469 ca 6 POL C5 87 0.26195 12.010 470 ca 6 POL C6 87 0.31473 12.010 471 nc 6 POL N2 87 -0.35209 14.010 472 ca 6 POL C7 87 -0.15834 12.010 473 ca 6 POL C8 88 -0.15834 12.010 474 ca 6 POL C9 89 -0.12503 12.010 #ifdef HEAVY_H 475 ca 6 POL C10 89 0.01429 8.986 476 ha 6 POL H101 89 0.07238 4.032 #else 475 ca 6 POL C10 89 0.01429 12.010 476 ha 6 POL H101 89 0.07238 1.008 #endif 477 nc 6 POL N3 90 -0.31739 14.010 478 ca 6 POL C11 90 0.26195 12.010 479 ca 6 POL C12 90 0.31473 12.010 480 nc 6 POL N4 90 -0.35209 14.010 481 ss 6 POL S3 90 0.26394 32.060 482 ca 6 POL C13 90 -0.12503 12.010 #ifdef HEAVY_H 483 ca 6 POL C14 90 0.01429 8.986 484 ha 6 POL H141 90 0.07238 4.032 #else 483 ca 6 POL C14 90 0.01429 12.010 484 ha 6 POL H141 90 0.07238 1.008 #endif 485 ss 6 POL S4 91 0.04090 32.060 486 cc 6 POL C15 91 -0.02701 12.010 #ifdef HEAVY_H 487 cd 6 POL C16 91 -0.19123 8.986 488 ha 6 POL H161 91 0.15727 4.032 489 cd 6 POL C17 91 -0.03814 8.986 490 ha 6 POL H171 91 0.10693 4.032 #else 487 cd 6 POL C16 91 -0.19123 12.010 488 ha 6 POL H161 91 0.15727 1.008 489 cd 6 POL C17 91 -0.03814 12.010 490 ha 6 POL H171 91 0.10693 1.008 #endif 491 cc 6 POL C18 91 0.00130 12.010 492 ss 6 POL S5 92 -0.03728 32.060 493 cc 6 POL C19 92 0.03232 12.010 #ifdef HEAVY_H 494 cd 6 POL C20 92 -0.13732 8.986 495 ha 6 POL H201 92 0.10304 4.032 #else 494 cd 6 POL C20 92 -0.13732 12.010 495 ha 6 POL H201 92 0.10304 1.008 #endif 496 cd 6 POL C21 92 0.00290 12.010 497 cc 6 POL C22 92 -0.06586 12.010 498 C2H 6 POL C23 92 0.05912 14.026 499 C1H 6 POL C24 92 0.02875 13.018 500 C2H 6 POL C25 93 -0.00066 14.026 501 C2H 6 POL C26 93 -0.00701 14.026 502 C2H 6 POL C27 93 -0.00737 14.026 503 C2H 6 POL C28 93 0.01876 14.026 504 C2H 6 POL C29 93 -0.00592 14.026 505 C2H 6 POL C30 93 -0.00751 14.026 506 C2H 6 POL C31 94 0.01071 14.026 507 C2H 6 POL C32 94 -0.00284 14.026 508 C2H 6 POL C33 94 -0.01256 14.026 509 C2H 6 POL C34 94 0.01503 14.026 510 C2H 6 POL C35 94 0.01106 14.026 511 C3H 6 POL C36 94 -0.01731 15.034 512 C2H 6 POL C37 95 -0.00066 14.026 513 C2H 6 POL C38 95 -0.00353 14.026 514 C2H 6 POL C39 95 0.00439 14.026 515 C2H 6 POL C40 95 -0.00309 14.026 516 C2H 6 POL C41 95 0.00084 14.026 517 C2H 6 POL C42 96 0.00185 14.026 518 C2H 6 POL C43 96 -0.01239 14.026 519 C2H 6 POL C44 96 0.01433 14.026 520 C2H 6 POL C45 96 0.01106 14.026 521 C3H 6 POL C46 96 -0.01731 15.034 522 C2H 6 POL C47 97 0.05912 14.026 523 C1H 6 POL C48 97 0.02875 13.018 524 C2H 6 POL C49 98 -0.00066 14.026 525 C2H 6 POL C50 98 -0.00353 14.026 526 C2H 6 POL C51 98 0.00439 14.026 527 C2H 6 POL C52 98 -0.00309 14.026 528 C2H 6 POL C53 98 0.00084 14.026 529 C2H 6 POL C54 99 0.00185 14.026 530 C2H 6 POL C55 99 -0.01239 14.026 531 C2H 6 POL C56 99 0.01433 14.026 532 C2H 6 POL C57 99 0.01106 14.026 533 C3H 6 POL C58 99 -0.01731 15.034 534 C2H 6 POL C59 100 -0.00066 14.026 535 C2H 6 POL C60 100 -0.00701 14.026 536 C2H 6 POL C61 100 -0.00737 14.026 537 C2H 6 POL C62 100 0.01876 14.026 538 C2H 6 POL C63 100 -0.00592 14.026 539 C2H 6 POL C64 100 -0.00751 14.026 540 C2H 6 POL C65 101 0.01071 14.026 541 C2H 6 POL C66 101 -0.00284 14.026 542 C2H 6 POL C67 101 -0.01256 14.026 543 C2H 6 POL C68 101 0.01503 14.026 544 C2H 6 POL C69 101 0.01106 14.026 545 C3H 6 POL C70 101 -0.01731 15.034 546 cc 6 POL C71 102 0.00130 12.010 547 ss 6 POL S6 102 0.04090 32.060 548 cc 6 POL C72 102 -0.02701 12.010 #ifdef HEAVY_H 549 cd 6 POL C73 102 -0.19123 8.986 550 ha 6 POL H731 102 0.15727 4.032 551 cd 6 POL C74 102 -0.03814 8.986 552 ha 6 POL H741 102 0.10693 4.032 #else 549 cd 6 POL C73 102 -0.19123 12.010 550 ha 6 POL H731 102 0.15727 1.008 551 cd 6 POL C74 102 -0.03814 12.010 552 ha 6 POL H741 102 0.10693 1.008 #endif 553 ss 7 POL S1 103 -0.03728 32.060 554 cc 7 POL C1 103 0.03232 12.010 #ifdef HEAVY_H 555 cd 7 POL C2 103 -0.13732 8.986 556 ha 7 POL H21 103 0.10304 4.032 #else 555 cd 7 POL C2 103 -0.13732 12.010 556 ha 7 POL H21 103 0.10304 1.008 #endif 557 cd 7 POL C3 103 0.00290 12.010 558 cc 7 POL C4 103 -0.06586 12.010 559 ss 7 POL S2 104 0.26394 32.060 560 nc 7 POL N1 104 -0.31739 14.010 561 ca 7 POL C5 104 0.26195 12.010 562 ca 7 POL C6 104 0.31473 12.010 563 nc 7 POL N2 104 -0.35209 14.010 564 ca 7 POL C7 104 -0.15834 12.010 565 ca 7 POL C8 105 -0.15834 12.010 566 ca 7 POL C9 106 -0.12503 12.010 #ifdef HEAVY_H 567 ca 7 POL C10 106 0.01429 8.986 568 ha 7 POL H101 106 0.07238 4.032 #else 567 ca 7 POL C10 106 0.01429 12.010 568 ha 7 POL H101 106 0.07238 1.008 #endif 569 nc 7 POL N3 107 -0.31739 14.010 570 ca 7 POL C11 107 0.26195 12.010 571 ca 7 POL C12 107 0.31473 12.010 572 nc 7 POL N4 107 -0.35209 14.010 573 ss 7 POL S3 107 0.26394 32.060 574 ca 7 POL C13 107 -0.12503 12.010 #ifdef HEAVY_H 575 ca 7 POL C14 107 0.01429 8.986 576 ha 7 POL H141 107 0.07238 4.032 #else 575 ca 7 POL C14 107 0.01429 12.010 576 ha 7 POL H141 107 0.07238 1.008 #endif 577 ss 7 POL S4 108 0.04090 32.060 578 cc 7 POL C15 108 -0.02701 12.010 #ifdef HEAVY_H 579 cd 7 POL C16 108 -0.19123 8.986 580 ha 7 POL H161 108 0.15727 4.032 581 cd 7 POL C17 108 -0.03814 8.986 582 ha 7 POL H171 108 0.10693 4.032 #else 579 cd 7 POL C16 108 -0.19123 12.010 580 ha 7 POL H161 108 0.15727 1.008 581 cd 7 POL C17 108 -0.03814 12.010 582 ha 7 POL H171 108 0.10693 1.008 #endif 583 cc 7 POL C18 108 0.00130 12.010 584 ss 7 POL S5 109 -0.03728 32.060 585 cc 7 POL C19 109 0.03232 12.010 #ifdef HEAVY_H 586 cd 7 POL C20 109 -0.13732 8.986 587 ha 7 POL H201 109 0.10304 4.032 #else 586 cd 7 POL C20 109 -0.13732 12.010 587 ha 7 POL H201 109 0.10304 1.008 #endif 588 cd 7 POL C21 109 0.00290 12.010 589 cc 7 POL C22 109 -0.06586 12.010 590 C2H 7 POL C23 109 0.05912 14.026 591 C1H 7 POL C24 109 0.02875 13.018 592 C2H 7 POL C25 110 -0.00066 14.026 593 C2H 7 POL C26 110 -0.00701 14.026 594 C2H 7 POL C27 110 -0.00737 14.026 595 C2H 7 POL C28 110 0.01876 14.026 596 C2H 7 POL C29 110 -0.00592 14.026 597 C2H 7 POL C30 110 -0.00751 14.026 598 C2H 7 POL C31 111 0.01071 14.026 599 C2H 7 POL C32 111 -0.00284 14.026 600 C2H 7 POL C33 111 -0.01256 14.026 601 C2H 7 POL C34 111 0.01503 14.026 602 C2H 7 POL C35 111 0.01106 14.026 603 C3H 7 POL C36 111 -0.01731 15.034 604 C2H 7 POL C37 112 -0.00066 14.026 605 C2H 7 POL C38 112 -0.00353 14.026 606 C2H 7 POL C39 112 0.00439 14.026 607 C2H 7 POL C40 112 -0.00309 14.026 608 C2H 7 POL C41 112 0.00084 14.026 609 C2H 7 POL C42 113 0.00185 14.026 610 C2H 7 POL C43 113 -0.01239 14.026 611 C2H 7 POL C44 113 0.01433 14.026 612 C2H 7 POL C45 113 0.01106 14.026 613 C3H 7 POL C46 113 -0.01731 15.034 614 C2H 7 POL C47 114 0.05912 14.026 615 C1H 7 POL C48 114 0.02875 13.018 616 C2H 7 POL C49 115 -0.00066 14.026 617 C2H 7 POL C50 115 -0.00353 14.026 618 C2H 7 POL C51 115 0.00439 14.026 619 C2H 7 POL C52 115 -0.00309 14.026 620 C2H 7 POL C53 115 0.00084 14.026 621 C2H 7 POL C54 116 0.00185 14.026 622 C2H 7 POL C55 116 -0.01239 14.026 623 C2H 7 POL C56 116 0.01433 14.026 624 C2H 7 POL C57 116 0.01106 14.026 625 C3H 7 POL C58 116 -0.01731 15.034 626 C2H 7 POL C59 117 -0.00066 14.026 627 C2H 7 POL C60 117 -0.00701 14.026 628 C2H 7 POL C61 117 -0.00737 14.026 629 C2H 7 POL C62 117 0.01876 14.026 630 C2H 7 POL C63 117 -0.00592 14.026 631 C2H 7 POL C64 117 -0.00751 14.026 632 C2H 7 POL C65 118 0.01071 14.026 633 C2H 7 POL C66 118 -0.00284 14.026 634 C2H 7 POL C67 118 -0.01256 14.026 635 C2H 7 POL C68 118 0.01503 14.026 636 C2H 7 POL C69 118 0.01106 14.026 637 C3H 7 POL C70 118 -0.01731 15.034 638 cc 7 POL C71 119 0.00130 12.010 639 ss 7 POL S6 119 0.04090 32.060 640 cc 7 POL C72 119 -0.02701 12.010 #ifdef HEAVY_H 641 cd 7 POL C73 119 -0.19123 8.986 642 ha 7 POL H731 119 0.15727 4.032 643 cd 7 POL C74 119 -0.03814 8.986 644 ha 7 POL H741 119 0.10693 4.032 #else 641 cd 7 POL C73 119 -0.19123 12.010 642 ha 7 POL H731 119 0.15727 1.008 643 cd 7 POL C74 119 -0.03814 12.010 644 ha 7 POL H741 119 0.10693 1.008 #endif 645 ss 8 POL S1 120 -0.03728 32.060 646 cc 8 POL C1 120 0.03232 12.010 #ifdef HEAVY_H 647 cd 8 POL C2 120 -0.13732 8.986 648 ha 8 POL H21 120 0.10304 4.032 #else 647 cd 8 POL C2 120 -0.13732 12.010 648 ha 8 POL H21 120 0.10304 1.008 #endif 649 cd 8 POL C3 120 0.00290 12.010 650 cc 8 POL C4 120 -0.06586 12.010 651 ss 8 POL S2 121 0.26394 32.060 652 nc 8 POL N1 121 -0.31739 14.010 653 ca 8 POL C5 121 0.26195 12.010 654 ca 8 POL C6 121 0.31473 12.010 655 nc 8 POL N2 121 -0.35209 14.010 656 ca 8 POL C7 121 -0.15834 12.010 657 ca 8 POL C8 122 -0.15834 12.010 658 ca 8 POL C9 123 -0.12503 12.010 #ifdef HEAVY_H 659 ca 8 POL C10 123 0.01429 8.986 660 ha 8 POL H101 123 0.07238 4.032 #else 659 ca 8 POL C10 123 0.01429 12.010 660 ha 8 POL H101 123 0.07238 1.008 #endif 661 nc 8 POL N3 124 -0.31739 14.010 662 ca 8 POL C11 124 0.26195 12.010 663 ca 8 POL C12 124 0.31473 12.010 664 nc 8 POL N4 124 -0.35209 14.010 665 ss 8 POL S3 124 0.26394 32.060 666 ca 8 POL C13 124 -0.12503 12.010 #ifdef HEAVY_H 667 ca 8 POL C14 124 0.01429 8.986 668 ha 8 POL H141 124 0.07238 4.032 #else 667 ca 8 POL C14 124 0.01429 12.010 668 ha 8 POL H141 124 0.07238 1.008 #endif 669 ss 8 POL S4 125 0.04090 32.060 670 cc 8 POL C15 125 -0.02701 12.010 #ifdef HEAVY_H 671 cd 8 POL C16 125 -0.19123 8.986 672 ha 8 POL H161 125 0.15727 4.032 673 cd 8 POL C17 125 -0.03814 8.986 674 ha 8 POL H171 125 0.10693 4.032 #else 671 cd 8 POL C16 125 -0.19123 12.010 672 ha 8 POL H161 125 0.15727 1.008 673 cd 8 POL C17 125 -0.03814 12.010 674 ha 8 POL H171 125 0.10693 1.008 #endif 675 cc 8 POL C18 125 0.00130 12.010 676 ss 8 POL S5 126 -0.03728 32.060 677 cc 8 POL C19 126 0.03232 12.010 #ifdef HEAVY_H 678 cd 8 POL C20 126 -0.13732 8.986 679 ha 8 POL H201 126 0.10304 4.032 #else 678 cd 8 POL C20 126 -0.13732 12.010 679 ha 8 POL H201 126 0.10304 1.008 #endif 680 cd 8 POL C21 126 0.00290 12.010 681 cc 8 POL C22 126 -0.06586 12.010 682 C2H 8 POL C23 126 0.05912 14.026 683 C1H 8 POL C24 126 0.02875 13.018 684 C2H 8 POL C25 127 -0.00066 14.026 685 C2H 8 POL C26 127 -0.00701 14.026 686 C2H 8 POL C27 127 -0.00737 14.026 687 C2H 8 POL C28 127 0.01876 14.026 688 C2H 8 POL C29 127 -0.00592 14.026 689 C2H 8 POL C30 127 -0.00751 14.026 690 C2H 8 POL C31 128 0.01071 14.026 691 C2H 8 POL C32 128 -0.00284 14.026 692 C2H 8 POL C33 128 -0.01256 14.026 693 C2H 8 POL C34 128 0.01503 14.026 694 C2H 8 POL C35 128 0.01106 14.026 695 C3H 8 POL C36 128 -0.01731 15.034 696 C2H 8 POL C37 129 -0.00066 14.026 697 C2H 8 POL C38 129 -0.00353 14.026 698 C2H 8 POL C39 129 0.00439 14.026 699 C2H 8 POL C40 129 -0.00309 14.026 700 C2H 8 POL C41 129 0.00084 14.026 701 C2H 8 POL C42 130 0.00185 14.026 702 C2H 8 POL C43 130 -0.01239 14.026 703 C2H 8 POL C44 130 0.01433 14.026 704 C2H 8 POL C45 130 0.01106 14.026 705 C3H 8 POL C46 130 -0.01731 15.034 706 C2H 8 POL C47 131 0.05912 14.026 707 C1H 8 POL C48 131 0.02875 13.018 708 C2H 8 POL C49 132 -0.00066 14.026 709 C2H 8 POL C50 132 -0.00353 14.026 710 C2H 8 POL C51 132 0.00439 14.026 711 C2H 8 POL C52 132 -0.00309 14.026 712 C2H 8 POL C53 132 0.00084 14.026 713 C2H 8 POL C54 133 0.00185 14.026 714 C2H 8 POL C55 133 -0.01239 14.026 715 C2H 8 POL C56 133 0.01433 14.026 716 C2H 8 POL C57 133 0.01106 14.026 717 C3H 8 POL C58 133 -0.01731 15.034 718 C2H 8 POL C59 134 -0.00066 14.026 719 C2H 8 POL C60 134 -0.00701 14.026 720 C2H 8 POL C61 134 -0.00737 14.026 721 C2H 8 POL C62 134 0.01876 14.026 722 C2H 8 POL C63 134 -0.00592 14.026 723 C2H 8 POL C64 134 -0.00751 14.026 724 C2H 8 POL C65 135 0.01071 14.026 725 C2H 8 POL C66 135 -0.00284 14.026 726 C2H 8 POL C67 135 -0.01256 14.026 727 C2H 8 POL C68 135 0.01503 14.026 728 C2H 8 POL C69 135 0.01106 14.026 729 C3H 8 POL C70 135 -0.01731 15.034 730 cc 8 POL C71 136 0.00130 12.010 731 ss 8 POL S6 136 0.04090 32.060 732 cc 8 POL C72 136 -0.02701 12.010 #ifdef HEAVY_H 733 cd 8 POL C73 136 -0.19123 8.986 734 ha 8 POL H731 136 0.15727 4.032 735 cd 8 POL C74 136 -0.03814 8.986 736 ha 8 POL H741 136 0.10693 4.032 #else 733 cd 8 POL C73 136 -0.19123 12.010 734 ha 8 POL H731 136 0.15727 1.008 735 cd 8 POL C74 136 -0.03814 12.010 736 ha 8 POL H741 136 0.10693 1.008 #endif [ bonds ] ; ai aj funct r_eq k_r 1 2 1 0.17370 233718.2 1 6 1 0.17370 233718.2 2 3 1 0.13710 421747.2 2 14 1 0.14340 344510.6 3 4 1 0.10850 290537.0 3 5 1 0.14290 350033.4 5 6 1 0.13710 421747.2 5 62 1 0.14990 282252.6 6 86 1 0.14290 350033.4 7 8 1 0.15600 362752.8 7 11 1 0.15600 362752.8 8 9 1 0.13360 412458.7 9 10 1 0.13870 400325.1 9 14 1 0.13870 400325.1 10 11 1 0.13360 412458.7 10 13 1 0.13870 400325.1 12 13 1 0.13870 400325.1 12 15 1 0.13870 400325.1 12 19 1 0.13870 400325.1 13 23 1 0.13870 400325.1 14 15 1 0.13870 400325.1 15 16 1 0.10870 288110.2 17 18 1 0.13360 412458.7 17 21 1 0.15600 362752.8 18 19 1 0.13870 400325.1 18 22 1 0.13870 400325.1 19 20 1 0.13360 412458.7 20 21 1 0.15600 362752.8 22 23 1 0.13870 400325.1 22 33 1 0.14340 344510.6 23 24 1 0.10870 288110.2 25 26 1 0.17370 233718.2 25 31 1 0.17370 233718.2 26 27 1 0.13710 421747.2 27 28 1 0.10850 290537.0 27 29 1 0.14290 350033.4 29 30 1 0.10850 290537.0 29 31 1 0.13710 421747.2 31 37 1 0.14290 350033.4 32 33 1 0.17370 233718.2 32 37 1 0.17370 233718.2 33 34 1 0.13710 421747.2 34 35 1 0.10850 290537.0 34 36 1 0.14290 350033.4 36 37 1 0.13710 421747.2 36 38 1 0.14990 282252.6 38 39 1 0.15260 259408.0 39 40 1 0.15260 259408.0 39 52 1 0.15260 259408.0 40 41 1 0.15260 259408.0 41 42 1 0.15260 259408.0 42 43 1 0.15260 259408.0 43 44 1 0.15260 259408.0 44 45 1 0.15260 259408.0 45 46 1 0.15260 259408.0 46 47 1 0.15260 259408.0 47 48 1 0.15260 259408.0 48 49 1 0.15260 259408.0 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657 658 1 657 660 1 657 662 1 657 664 1 657 677 1 658 663 1 659 662 1 659 664 1 659 667 1 660 663 1 661 667 1 661 677 1 662 668 1 662 676 1 662 678 1 663 667 1 663 677 1 664 666 1 665 666 1 666 679 1 666 680 1 666 681 1 667 676 1 667 678 1 668 677 1 669 672 1 669 674 1 669 676 1 669 680 1 670 674 1 670 681 1 671 681 1 672 674 1 672 675 1 673 676 1 673 680 1 674 681 1 675 677 1 675 678 1 675 682 1 676 679 1 676 682 1 677 682 1 678 683 1 679 681 1 679 682 1 680 684 1 680 696 1 681 683 1 682 685 1 682 697 1 683 686 1 683 698 1 684 687 1 684 697 1 685 688 1 685 696 1 686 689 1 687 690 1 688 691 1 689 692 1 690 693 1 691 694 1 692 695 1 696 699 1 697 700 1 698 701 1 699 702 1 700 703 1 701 704 1 702 705 1 706 709 1 706 719 1 706 730 1 707 710 1 707 720 1 708 711 1 708 719 1 709 712 1 709 718 1 710 713 1 711 714 1 712 715 1 713 716 1 714 717 1 718 721 1 719 722 1 720 723 1 721 724 1 722 725 1 723 726 1 724 727 1 725 728 1 726 729 1 730 734 1 731 734 1 731 736 1 732 736 1 734 736 1 730 26 1 734 26 1 735 26 1 732 28 1 732 29 1 732 31 1 [ angles ] ; ai aj ak funct theta_eq k_theta 2 1 6 1 89.910 560.740 1 2 3 1 111.550 547.602 1 2 14 1 120.510 521.326 3 2 14 1 113.510 570.949 2 3 4 1 122.890 404.593 2 3 5 1 114.190 570.363 4 3 5 1 120.860 394.468 3 5 6 1 114.190 570.363 3 5 62 1 115.970 541.075 6 5 62 1 119.450 542.330 1 6 5 1 111.550 547.602 1 6 86 1 120.120 522.582 5 6 86 1 114.190 570.363 8 7 11 1 97.940 627.851 7 8 9 1 116.290 567.685 8 9 10 1 119.720 586.932 8 9 14 1 119.720 586.932 10 9 14 1 119.970 562.162 9 10 11 1 119.720 586.932 9 10 13 1 119.970 562.162 11 10 13 1 119.720 586.932 7 11 10 1 116.290 567.685 13 12 15 1 119.970 562.162 13 12 19 1 119.970 562.162 15 12 19 1 119.970 562.162 10 13 12 1 119.970 562.162 10 13 23 1 119.970 562.162 12 13 23 1 119.970 562.162 2 14 9 1 120.100 552.204 2 14 15 1 120.100 552.204 9 14 15 1 119.970 562.162 12 15 14 1 119.970 562.162 12 15 16 1 120.010 405.513 14 15 16 1 120.010 405.513 18 17 21 1 116.290 567.685 17 18 19 1 119.720 586.932 17 18 22 1 119.720 586.932 19 18 22 1 119.970 562.162 12 19 18 1 119.970 562.162 12 19 20 1 119.720 586.932 18 19 20 1 119.720 586.932 19 20 21 1 116.290 567.685 17 21 20 1 97.940 627.851 18 22 23 1 119.970 562.162 18 22 33 1 120.100 552.204 23 22 33 1 120.100 552.204 13 23 22 1 119.970 562.162 13 23 24 1 120.010 405.513 22 23 24 1 120.010 405.513 26 25 31 1 89.910 560.740 25 26 27 1 111.550 547.602 26 27 28 1 122.890 404.593 26 27 29 1 114.190 570.363 28 27 29 1 120.860 394.468 27 29 30 1 120.860 394.468 27 29 31 1 114.190 570.363 30 29 31 1 122.890 404.593 25 31 29 1 111.550 547.602 25 31 37 1 120.120 522.582 29 31 37 1 114.190 570.363 33 32 37 1 89.910 560.740 22 33 32 1 120.510 521.326 22 33 34 1 113.510 570.949 32 33 34 1 111.550 547.602 33 34 35 1 122.890 404.593 33 34 36 1 114.190 570.363 35 34 36 1 120.860 394.468 34 36 37 1 114.190 570.363 34 36 38 1 115.970 541.075 37 36 38 1 119.450 542.330 31 37 32 1 120.120 522.582 31 37 36 1 114.190 570.363 32 37 36 1 111.550 547.602 36 38 39 1 111.890 532.037 38 39 40 1 110.630 528.941 38 39 52 1 110.630 528.941 40 39 52 1 110.630 528.941 39 40 41 1 110.630 528.941 40 41 42 1 109.500 334.720 41 42 43 1 109.500 334.720 42 43 44 1 109.500 334.720 43 44 45 1 109.500 334.720 44 45 46 1 109.500 334.720 45 46 47 1 109.500 334.720 46 47 48 1 109.500 334.720 47 48 49 1 109.500 334.720 48 49 50 1 109.500 334.720 49 50 51 1 110.630 528.941 39 52 53 1 110.630 528.941 52 53 54 1 109.500 334.720 53 54 55 1 109.500 334.720 54 55 56 1 109.500 334.720 55 56 57 1 109.500 334.720 56 57 58 1 109.500 334.720 57 58 59 1 109.500 334.720 58 59 60 1 109.500 334.720 59 60 61 1 110.630 528.941 5 62 63 1 111.890 532.037 62 63 64 1 110.630 528.941 62 63 74 1 110.630 528.941 64 63 74 1 110.630 528.941 63 64 65 1 110.630 528.941 64 65 66 1 109.500 334.720 65 66 67 1 109.500 334.720 66 67 68 1 109.500 334.720 67 68 69 1 109.500 334.720 68 69 70 1 109.500 334.720 69 70 71 1 109.500 334.720 70 71 72 1 109.500 334.720 71 72 73 1 110.630 528.941 63 74 75 1 110.630 528.941 74 75 76 1 109.500 334.720 75 76 77 1 109.500 334.720 76 77 78 1 109.500 334.720 77 78 79 1 109.500 334.720 78 79 80 1 109.500 334.720 79 80 81 1 109.500 334.720 80 81 82 1 109.500 334.720 81 82 83 1 109.500 334.720 82 83 84 1 109.500 334.720 83 84 85 1 110.630 528.941 6 86 87 1 120.120 522.582 6 86 91 1 114.190 570.363 87 86 91 1 111.550 547.602 86 87 88 1 89.910 560.740 87 88 89 1 111.550 547.602 87 88 118 1 120.120 522.582 89 88 118 1 114.190 570.363 88 89 90 1 122.890 404.593 88 89 91 1 114.190 570.363 90 89 91 1 120.860 394.468 86 91 89 1 114.190 570.363 86 91 92 1 122.890 404.593 89 91 92 1 120.860 394.468 94 93 98 1 89.910 560.740 93 94 95 1 111.550 547.602 93 94 106 1 120.510 521.326 95 94 106 1 113.510 570.949 94 95 96 1 122.890 404.593 94 95 97 1 114.190 570.363 96 95 97 1 120.860 394.468 95 97 98 1 114.190 570.363 95 97 154 1 115.970 541.075 98 97 154 1 119.450 542.330 93 98 97 1 111.550 547.602 93 98 178 1 120.120 522.582 97 98 178 1 114.190 570.363 100 99 103 1 97.940 627.851 99 100 101 1 116.290 567.685 100 101 102 1 119.720 586.932 100 101 106 1 119.720 586.932 102 101 106 1 119.970 562.162 101 102 103 1 119.720 586.932 101 102 105 1 119.970 562.162 103 102 105 1 119.720 586.932 99 103 102 1 116.290 567.685 105 104 107 1 119.970 562.162 105 104 111 1 119.970 562.162 107 104 111 1 119.970 562.162 102 105 104 1 119.970 562.162 102 105 115 1 119.970 562.162 104 105 115 1 119.970 562.162 94 106 101 1 120.100 552.204 94 106 107 1 120.100 552.204 101 106 107 1 119.970 562.162 104 107 106 1 119.970 562.162 104 107 108 1 120.010 405.513 106 107 108 1 120.010 405.513 110 109 113 1 116.290 567.685 109 110 111 1 119.720 586.932 109 110 114 1 119.720 586.932 111 110 114 1 119.970 562.162 104 111 110 1 119.970 562.162 104 111 112 1 119.720 586.932 110 111 112 1 119.720 586.932 111 112 113 1 116.290 567.685 109 113 112 1 97.940 627.851 110 114 115 1 119.970 562.162 110 114 125 1 120.100 552.204 115 114 125 1 120.100 552.204 105 115 114 1 119.970 562.162 105 115 116 1 120.010 405.513 114 115 116 1 120.010 405.513 118 117 123 1 89.910 560.740 88 118 117 1 120.120 522.582 88 118 119 1 114.190 570.363 117 118 119 1 111.550 547.602 118 119 120 1 122.890 404.593 118 119 121 1 114.190 570.363 120 119 121 1 120.860 394.468 119 121 122 1 120.860 394.468 119 121 123 1 114.190 570.363 122 121 123 1 122.890 404.593 117 123 121 1 111.550 547.602 117 123 129 1 120.120 522.582 121 123 129 1 114.190 570.363 125 124 129 1 89.910 560.740 114 125 124 1 120.510 521.326 114 125 126 1 113.510 570.949 124 125 126 1 111.550 547.602 125 126 127 1 122.890 404.593 125 126 128 1 114.190 570.363 127 126 128 1 120.860 394.468 126 128 129 1 114.190 570.363 126 128 130 1 115.970 541.075 129 128 130 1 119.450 542.330 123 129 124 1 120.120 522.582 123 129 128 1 114.190 570.363 124 129 128 1 111.550 547.602 128 130 131 1 111.890 532.037 130 131 132 1 110.630 528.941 130 131 144 1 110.630 528.941 132 131 144 1 110.630 528.941 131 132 133 1 110.630 528.941 132 133 134 1 109.500 334.720 133 134 135 1 109.500 334.720 134 135 136 1 109.500 334.720 135 136 137 1 109.500 334.720 136 137 138 1 109.500 334.720 137 138 139 1 109.500 334.720 138 139 140 1 109.500 334.720 139 140 141 1 109.500 334.720 140 141 142 1 109.500 334.720 141 142 143 1 110.630 528.941 131 144 145 1 110.630 528.941 144 145 146 1 109.500 334.720 145 146 147 1 109.500 334.720 146 147 148 1 109.500 334.720 147 148 149 1 109.500 334.720 148 149 150 1 109.500 334.720 149 150 151 1 109.500 334.720 150 151 152 1 109.500 334.720 151 152 153 1 110.630 528.941 97 154 155 1 111.890 532.037 154 155 156 1 110.630 528.941 154 155 166 1 110.630 528.941 156 155 166 1 110.630 528.941 155 156 157 1 110.630 528.941 156 157 158 1 109.500 334.720 157 158 159 1 109.500 334.720 158 159 160 1 109.500 334.720 159 160 161 1 109.500 334.720 160 161 162 1 109.500 334.720 161 162 163 1 109.500 334.720 162 163 164 1 109.500 334.720 163 164 165 1 110.630 528.941 155 166 167 1 110.630 528.941 166 167 168 1 109.500 334.720 167 168 169 1 109.500 334.720 168 169 170 1 109.500 334.720 169 170 171 1 109.500 334.720 170 171 172 1 109.500 334.720 171 172 173 1 109.500 334.720 172 173 174 1 109.500 334.720 173 174 175 1 109.500 334.720 174 175 176 1 109.500 334.720 175 176 177 1 110.630 528.941 98 178 179 1 120.120 522.582 98 178 183 1 114.190 570.363 179 178 183 1 111.550 547.602 178 179 180 1 89.910 560.740 179 180 181 1 111.550 547.602 179 180 210 1 120.120 522.582 181 180 210 1 114.190 570.363 180 181 182 1 122.890 404.593 180 181 183 1 114.190 570.363 182 181 183 1 120.860 394.468 178 183 181 1 114.190 570.363 178 183 184 1 122.890 404.593 181 183 184 1 120.860 394.468 186 185 190 1 89.910 560.740 185 186 187 1 111.550 547.602 185 186 198 1 120.510 521.326 187 186 198 1 113.510 570.949 186 187 188 1 122.890 404.593 186 187 189 1 114.190 570.363 188 187 189 1 120.860 394.468 187 189 190 1 114.190 570.363 187 189 246 1 115.970 541.075 190 189 246 1 119.450 542.330 185 190 189 1 111.550 547.602 185 190 270 1 120.120 522.582 189 190 270 1 114.190 570.363 192 191 195 1 97.940 627.851 191 192 193 1 116.290 567.685 192 193 194 1 119.720 586.932 192 193 198 1 119.720 586.932 194 193 198 1 119.970 562.162 193 194 195 1 119.720 586.932 193 194 197 1 119.970 562.162 195 194 197 1 119.720 586.932 191 195 194 1 116.290 567.685 197 196 199 1 119.970 562.162 197 196 203 1 119.970 562.162 199 196 203 1 119.970 562.162 194 197 196 1 119.970 562.162 194 197 207 1 119.970 562.162 196 197 207 1 119.970 562.162 186 198 193 1 120.100 552.204 186 198 199 1 120.100 552.204 193 198 199 1 119.970 562.162 196 199 198 1 119.970 562.162 196 199 200 1 120.010 405.513 198 199 200 1 120.010 405.513 202 201 205 1 116.290 567.685 201 202 203 1 119.720 586.932 201 202 206 1 119.720 586.932 203 202 206 1 119.970 562.162 196 203 202 1 119.970 562.162 196 203 204 1 119.720 586.932 202 203 204 1 119.720 586.932 203 204 205 1 116.290 567.685 201 205 204 1 97.940 627.851 202 206 207 1 119.970 562.162 202 206 217 1 120.100 552.204 207 206 217 1 120.100 552.204 197 207 206 1 119.970 562.162 197 207 208 1 120.010 405.513 206 207 208 1 120.010 405.513 210 209 215 1 89.910 560.740 180 210 209 1 120.120 522.582 180 210 211 1 114.190 570.363 209 210 211 1 111.550 547.602 210 211 212 1 122.890 404.593 210 211 213 1 114.190 570.363 212 211 213 1 120.860 394.468 211 213 214 1 120.860 394.468 211 213 215 1 114.190 570.363 214 213 215 1 122.890 404.593 209 215 213 1 111.550 547.602 209 215 221 1 120.120 522.582 213 215 221 1 114.190 570.363 217 216 221 1 89.910 560.740 206 217 216 1 120.510 521.326 206 217 218 1 113.510 570.949 216 217 218 1 111.550 547.602 217 218 219 1 122.890 404.593 217 218 220 1 114.190 570.363 219 218 220 1 120.860 394.468 218 220 221 1 114.190 570.363 218 220 222 1 115.970 541.075 221 220 222 1 119.450 542.330 215 221 216 1 120.120 522.582 215 221 220 1 114.190 570.363 216 221 220 1 111.550 547.602 220 222 223 1 111.890 532.037 222 223 224 1 110.630 528.941 222 223 236 1 110.630 528.941 224 223 236 1 110.630 528.941 223 224 225 1 110.630 528.941 224 225 226 1 109.500 334.720 225 226 227 1 109.500 334.720 226 227 228 1 109.500 334.720 227 228 229 1 109.500 334.720 228 229 230 1 109.500 334.720 229 230 231 1 109.500 334.720 230 231 232 1 109.500 334.720 231 232 233 1 109.500 334.720 232 233 234 1 109.500 334.720 233 234 235 1 110.630 528.941 223 236 237 1 110.630 528.941 236 237 238 1 109.500 334.720 237 238 239 1 109.500 334.720 238 239 240 1 109.500 334.720 239 240 241 1 109.500 334.720 240 241 242 1 109.500 334.720 241 242 243 1 109.500 334.720 242 243 244 1 109.500 334.720 243 244 245 1 110.630 528.941 189 246 247 1 111.890 532.037 246 247 248 1 110.630 528.941 246 247 258 1 110.630 528.941 248 247 258 1 110.630 528.941 247 248 249 1 110.630 528.941 248 249 250 1 109.500 334.720 249 250 251 1 109.500 334.720 250 251 252 1 109.500 334.720 251 252 253 1 109.500 334.720 252 253 254 1 109.500 334.720 253 254 255 1 109.500 334.720 254 255 256 1 109.500 334.720 255 256 257 1 110.630 528.941 247 258 259 1 110.630 528.941 258 259 260 1 109.500 334.720 259 260 261 1 109.500 334.720 260 261 262 1 109.500 334.720 261 262 263 1 109.500 334.720 262 263 264 1 109.500 334.720 263 264 265 1 109.500 334.720 264 265 266 1 109.500 334.720 265 266 267 1 109.500 334.720 266 267 268 1 109.500 334.720 267 268 269 1 110.630 528.941 190 270 271 1 120.120 522.582 190 270 275 1 114.190 570.363 271 270 275 1 111.550 547.602 270 271 272 1 89.910 560.740 271 272 273 1 111.550 547.602 271 272 302 1 120.120 522.582 273 272 302 1 114.190 570.363 272 273 274 1 122.890 404.593 272 273 275 1 114.190 570.363 274 273 275 1 120.860 394.468 270 275 273 1 114.190 570.363 270 275 276 1 122.890 404.593 273 275 276 1 120.860 394.468 278 277 282 1 89.910 560.740 277 278 279 1 111.550 547.602 277 278 290 1 120.510 521.326 279 278 290 1 113.510 570.949 278 279 280 1 122.890 404.593 278 279 281 1 114.190 570.363 280 279 281 1 120.860 394.468 279 281 282 1 114.190 570.363 279 281 338 1 115.970 541.075 282 281 338 1 119.450 542.330 277 282 281 1 111.550 547.602 277 282 362 1 120.120 522.582 281 282 362 1 114.190 570.363 284 283 287 1 97.940 627.851 283 284 285 1 116.290 567.685 284 285 286 1 119.720 586.932 284 285 290 1 119.720 586.932 286 285 290 1 119.970 562.162 285 286 287 1 119.720 586.932 285 286 289 1 119.970 562.162 287 286 289 1 119.720 586.932 283 287 286 1 116.290 567.685 289 288 291 1 119.970 562.162 289 288 295 1 119.970 562.162 291 288 295 1 119.970 562.162 286 289 288 1 119.970 562.162 286 289 299 1 119.970 562.162 288 289 299 1 119.970 562.162 278 290 285 1 120.100 552.204 278 290 291 1 120.100 552.204 285 290 291 1 119.970 562.162 288 291 290 1 119.970 562.162 288 291 292 1 120.010 405.513 290 291 292 1 120.010 405.513 294 293 297 1 116.290 567.685 293 294 295 1 119.720 586.932 293 294 298 1 119.720 586.932 295 294 298 1 119.970 562.162 288 295 294 1 119.970 562.162 288 295 296 1 119.720 586.932 294 295 296 1 119.720 586.932 295 296 297 1 116.290 567.685 293 297 296 1 97.940 627.851 294 298 299 1 119.970 562.162 294 298 309 1 120.100 552.204 299 298 309 1 120.100 552.204 289 299 298 1 119.970 562.162 289 299 300 1 120.010 405.513 298 299 300 1 120.010 405.513 302 301 307 1 89.910 560.740 272 302 301 1 120.120 522.582 272 302 303 1 114.190 570.363 301 302 303 1 111.550 547.602 302 303 304 1 122.890 404.593 302 303 305 1 114.190 570.363 304 303 305 1 120.860 394.468 303 305 306 1 120.860 394.468 303 305 307 1 114.190 570.363 306 305 307 1 122.890 404.593 301 307 305 1 111.550 547.602 301 307 313 1 120.120 522.582 305 307 313 1 114.190 570.363 309 308 313 1 89.910 560.740 298 309 308 1 120.510 521.326 298 309 310 1 113.510 570.949 308 309 310 1 111.550 547.602 309 310 311 1 122.890 404.593 309 310 312 1 114.190 570.363 311 310 312 1 120.860 394.468 310 312 313 1 114.190 570.363 310 312 314 1 115.970 541.075 313 312 314 1 119.450 542.330 307 313 308 1 120.120 522.582 307 313 312 1 114.190 570.363 308 313 312 1 111.550 547.602 312 314 315 1 111.890 532.037 314 315 316 1 110.630 528.941 314 315 328 1 110.630 528.941 316 315 328 1 110.630 528.941 315 316 317 1 110.630 528.941 316 317 318 1 109.500 334.720 317 318 319 1 109.500 334.720 318 319 320 1 109.500 334.720 319 320 321 1 109.500 334.720 320 321 322 1 109.500 334.720 321 322 323 1 109.500 334.720 322 323 324 1 109.500 334.720 323 324 325 1 109.500 334.720 324 325 326 1 109.500 334.720 325 326 327 1 110.630 528.941 315 328 329 1 110.630 528.941 328 329 330 1 109.500 334.720 329 330 331 1 109.500 334.720 330 331 332 1 109.500 334.720 331 332 333 1 109.500 334.720 332 333 334 1 109.500 334.720 333 334 335 1 109.500 334.720 334 335 336 1 109.500 334.720 335 336 337 1 110.630 528.941 281 338 339 1 111.890 532.037 338 339 340 1 110.630 528.941 338 339 350 1 110.630 528.941 340 339 350 1 110.630 528.941 339 340 341 1 110.630 528.941 340 341 342 1 109.500 334.720 341 342 343 1 109.500 334.720 342 343 344 1 109.500 334.720 343 344 345 1 109.500 334.720 344 345 346 1 109.500 334.720 345 346 347 1 109.500 334.720 346 347 348 1 109.500 334.720 347 348 349 1 110.630 528.941 339 350 351 1 110.630 528.941 350 351 352 1 109.500 334.720 351 352 353 1 109.500 334.720 352 353 354 1 109.500 334.720 353 354 355 1 109.500 334.720 354 355 356 1 109.500 334.720 355 356 357 1 109.500 334.720 356 357 358 1 109.500 334.720 357 358 359 1 109.500 334.720 358 359 360 1 109.500 334.720 359 360 361 1 110.630 528.941 282 362 363 1 120.120 522.582 282 362 367 1 114.190 570.363 363 362 367 1 111.550 547.602 362 363 364 1 89.910 560.740 363 364 365 1 111.550 547.602 363 364 394 1 120.120 522.582 365 364 394 1 114.190 570.363 364 365 366 1 122.890 404.593 364 365 367 1 114.190 570.363 366 365 367 1 120.860 394.468 362 367 365 1 114.190 570.363 362 367 368 1 122.890 404.593 365 367 368 1 120.860 394.468 370 369 374 1 89.910 560.740 369 370 371 1 111.550 547.602 369 370 382 1 120.510 521.326 371 370 382 1 113.510 570.949 370 371 372 1 122.890 404.593 370 371 373 1 114.190 570.363 372 371 373 1 120.860 394.468 371 373 374 1 114.190 570.363 371 373 430 1 115.970 541.075 374 373 430 1 119.450 542.330 369 374 373 1 111.550 547.602 369 374 454 1 120.120 522.582 373 374 454 1 114.190 570.363 376 375 379 1 97.940 627.851 375 376 377 1 116.290 567.685 376 377 378 1 119.720 586.932 376 377 382 1 119.720 586.932 378 377 382 1 119.970 562.162 377 378 379 1 119.720 586.932 377 378 381 1 119.970 562.162 379 378 381 1 119.720 586.932 375 379 378 1 116.290 567.685 381 380 383 1 119.970 562.162 381 380 387 1 119.970 562.162 383 380 387 1 119.970 562.162 378 381 380 1 119.970 562.162 378 381 391 1 119.970 562.162 380 381 391 1 119.970 562.162 370 382 377 1 120.100 552.204 370 382 383 1 120.100 552.204 377 382 383 1 119.970 562.162 380 383 382 1 119.970 562.162 380 383 384 1 120.010 405.513 382 383 384 1 120.010 405.513 386 385 389 1 116.290 567.685 385 386 387 1 119.720 586.932 385 386 390 1 119.720 586.932 387 386 390 1 119.970 562.162 380 387 386 1 119.970 562.162 380 387 388 1 119.720 586.932 386 387 388 1 119.720 586.932 387 388 389 1 116.290 567.685 385 389 388 1 97.940 627.851 386 390 391 1 119.970 562.162 386 390 401 1 120.100 552.204 391 390 401 1 120.100 552.204 381 391 390 1 119.970 562.162 381 391 392 1 120.010 405.513 390 391 392 1 120.010 405.513 394 393 399 1 89.910 560.740 364 394 393 1 120.120 522.582 364 394 395 1 114.190 570.363 393 394 395 1 111.550 547.602 394 395 396 1 122.890 404.593 394 395 397 1 114.190 570.363 396 395 397 1 120.860 394.468 395 397 398 1 120.860 394.468 395 397 399 1 114.190 570.363 398 397 399 1 122.890 404.593 393 399 397 1 111.550 547.602 393 399 405 1 120.120 522.582 397 399 405 1 114.190 570.363 401 400 405 1 89.910 560.740 390 401 400 1 120.510 521.326 390 401 402 1 113.510 570.949 400 401 402 1 111.550 547.602 401 402 403 1 122.890 404.593 401 402 404 1 114.190 570.363 403 402 404 1 120.860 394.468 402 404 405 1 114.190 570.363 402 404 406 1 115.970 541.075 405 404 406 1 119.450 542.330 399 405 400 1 120.120 522.582 399 405 404 1 114.190 570.363 400 405 404 1 111.550 547.602 404 406 407 1 111.890 532.037 406 407 408 1 110.630 528.941 406 407 420 1 110.630 528.941 408 407 420 1 110.630 528.941 407 408 409 1 110.630 528.941 408 409 410 1 109.500 334.720 409 410 411 1 109.500 334.720 410 411 412 1 109.500 334.720 411 412 413 1 109.500 334.720 412 413 414 1 109.500 334.720 413 414 415 1 109.500 334.720 414 415 416 1 109.500 334.720 415 416 417 1 109.500 334.720 416 417 418 1 109.500 334.720 417 418 419 1 110.630 528.941 407 420 421 1 110.630 528.941 420 421 422 1 109.500 334.720 421 422 423 1 109.500 334.720 422 423 424 1 109.500 334.720 423 424 425 1 109.500 334.720 424 425 426 1 109.500 334.720 425 426 427 1 109.500 334.720 426 427 428 1 109.500 334.720 427 428 429 1 110.630 528.941 373 430 431 1 111.890 532.037 430 431 432 1 110.630 528.941 430 431 442 1 110.630 528.941 432 431 442 1 110.630 528.941 431 432 433 1 110.630 528.941 432 433 434 1 109.500 334.720 433 434 435 1 109.500 334.720 434 435 436 1 109.500 334.720 435 436 437 1 109.500 334.720 436 437 438 1 109.500 334.720 437 438 439 1 109.500 334.720 438 439 440 1 109.500 334.720 439 440 441 1 110.630 528.941 431 442 443 1 110.630 528.941 442 443 444 1 109.500 334.720 443 444 445 1 109.500 334.720 444 445 446 1 109.500 334.720 445 446 447 1 109.500 334.720 446 447 448 1 109.500 334.720 447 448 449 1 109.500 334.720 448 449 450 1 109.500 334.720 449 450 451 1 109.500 334.720 450 451 452 1 109.500 334.720 451 452 453 1 110.630 528.941 374 454 455 1 120.120 522.582 374 454 459 1 114.190 570.363 455 454 459 1 111.550 547.602 454 455 456 1 89.910 560.740 455 456 457 1 111.550 547.602 455 456 486 1 120.120 522.582 457 456 486 1 114.190 570.363 456 457 458 1 122.890 404.593 456 457 459 1 114.190 570.363 458 457 459 1 120.860 394.468 454 459 457 1 114.190 570.363 454 459 460 1 122.890 404.593 457 459 460 1 120.860 394.468 462 461 466 1 89.910 560.740 461 462 463 1 111.550 547.602 461 462 474 1 120.510 521.326 463 462 474 1 113.510 570.949 462 463 464 1 122.890 404.593 462 463 465 1 114.190 570.363 464 463 465 1 120.860 394.468 463 465 466 1 114.190 570.363 463 465 522 1 115.970 541.075 466 465 522 1 119.450 542.330 461 466 465 1 111.550 547.602 461 466 546 1 120.120 522.582 465 466 546 1 114.190 570.363 468 467 471 1 97.940 627.851 467 468 469 1 116.290 567.685 468 469 470 1 119.720 586.932 468 469 474 1 119.720 586.932 470 469 474 1 119.970 562.162 469 470 471 1 119.720 586.932 469 470 473 1 119.970 562.162 471 470 473 1 119.720 586.932 467 471 470 1 116.290 567.685 473 472 475 1 119.970 562.162 473 472 479 1 119.970 562.162 475 472 479 1 119.970 562.162 470 473 472 1 119.970 562.162 470 473 483 1 119.970 562.162 472 473 483 1 119.970 562.162 462 474 469 1 120.100 552.204 462 474 475 1 120.100 552.204 469 474 475 1 119.970 562.162 472 475 474 1 119.970 562.162 472 475 476 1 120.010 405.513 474 475 476 1 120.010 405.513 478 477 481 1 116.290 567.685 477 478 479 1 119.720 586.932 477 478 482 1 119.720 586.932 479 478 482 1 119.970 562.162 472 479 478 1 119.970 562.162 472 479 480 1 119.720 586.932 478 479 480 1 119.720 586.932 479 480 481 1 116.290 567.685 477 481 480 1 97.940 627.851 478 482 483 1 119.970 562.162 478 482 493 1 120.100 552.204 483 482 493 1 120.100 552.204 473 483 482 1 119.970 562.162 473 483 484 1 120.010 405.513 482 483 484 1 120.010 405.513 486 485 491 1 89.910 560.740 456 486 485 1 120.120 522.582 456 486 487 1 114.190 570.363 485 486 487 1 111.550 547.602 486 487 488 1 122.890 404.593 486 487 489 1 114.190 570.363 488 487 489 1 120.860 394.468 487 489 490 1 120.860 394.468 487 489 491 1 114.190 570.363 490 489 491 1 122.890 404.593 485 491 489 1 111.550 547.602 485 491 497 1 120.120 522.582 489 491 497 1 114.190 570.363 493 492 497 1 89.910 560.740 482 493 492 1 120.510 521.326 482 493 494 1 113.510 570.949 492 493 494 1 111.550 547.602 493 494 495 1 122.890 404.593 493 494 496 1 114.190 570.363 495 494 496 1 120.860 394.468 494 496 497 1 114.190 570.363 494 496 498 1 115.970 541.075 497 496 498 1 119.450 542.330 491 497 492 1 120.120 522.582 491 497 496 1 114.190 570.363 492 497 496 1 111.550 547.602 496 498 499 1 111.890 532.037 498 499 500 1 110.630 528.941 498 499 512 1 110.630 528.941 500 499 512 1 110.630 528.941 499 500 501 1 110.630 528.941 500 501 502 1 109.500 334.720 501 502 503 1 109.500 334.720 502 503 504 1 109.500 334.720 503 504 505 1 109.500 334.720 504 505 506 1 109.500 334.720 505 506 507 1 109.500 334.720 506 507 508 1 109.500 334.720 507 508 509 1 109.500 334.720 508 509 510 1 109.500 334.720 509 510 511 1 110.630 528.941 499 512 513 1 110.630 528.941 512 513 514 1 109.500 334.720 513 514 515 1 109.500 334.720 514 515 516 1 109.500 334.720 515 516 517 1 109.500 334.720 516 517 518 1 109.500 334.720 517 518 519 1 109.500 334.720 518 519 520 1 109.500 334.720 519 520 521 1 110.630 528.941 465 522 523 1 111.890 532.037 522 523 524 1 110.630 528.941 522 523 534 1 110.630 528.941 524 523 534 1 110.630 528.941 523 524 525 1 110.630 528.941 524 525 526 1 109.500 334.720 525 526 527 1 109.500 334.720 526 527 528 1 109.500 334.720 527 528 529 1 109.500 334.720 528 529 530 1 109.500 334.720 529 530 531 1 109.500 334.720 530 531 532 1 109.500 334.720 531 532 533 1 110.630 528.941 523 534 535 1 110.630 528.941 534 535 536 1 109.500 334.720 535 536 537 1 109.500 334.720 536 537 538 1 109.500 334.720 537 538 539 1 109.500 334.720 538 539 540 1 109.500 334.720 539 540 541 1 109.500 334.720 540 541 542 1 109.500 334.720 541 542 543 1 109.500 334.720 542 543 544 1 109.500 334.720 543 544 545 1 110.630 528.941 466 546 547 1 120.120 522.582 466 546 551 1 114.190 570.363 547 546 551 1 111.550 547.602 546 547 548 1 89.910 560.740 547 548 549 1 111.550 547.602 547 548 578 1 120.120 522.582 549 548 578 1 114.190 570.363 548 549 550 1 122.890 404.593 548 549 551 1 114.190 570.363 550 549 551 1 120.860 394.468 546 551 549 1 114.190 570.363 546 551 552 1 122.890 404.593 549 551 552 1 120.860 394.468 554 553 558 1 89.910 560.740 553 554 555 1 111.550 547.602 553 554 566 1 120.510 521.326 555 554 566 1 113.510 570.949 554 555 556 1 122.890 404.593 554 555 557 1 114.190 570.363 556 555 557 1 120.860 394.468 555 557 558 1 114.190 570.363 555 557 614 1 115.970 541.075 558 557 614 1 119.450 542.330 553 558 557 1 111.550 547.602 553 558 638 1 120.120 522.582 557 558 638 1 114.190 570.363 560 559 563 1 97.940 627.851 559 560 561 1 116.290 567.685 560 561 562 1 119.720 586.932 560 561 566 1 119.720 586.932 562 561 566 1 119.970 562.162 561 562 563 1 119.720 586.932 561 562 565 1 119.970 562.162 563 562 565 1 119.720 586.932 559 563 562 1 116.290 567.685 565 564 567 1 119.970 562.162 565 564 571 1 119.970 562.162 567 564 571 1 119.970 562.162 562 565 564 1 119.970 562.162 562 565 575 1 119.970 562.162 564 565 575 1 119.970 562.162 554 566 561 1 120.100 552.204 554 566 567 1 120.100 552.204 561 566 567 1 119.970 562.162 564 567 566 1 119.970 562.162 564 567 568 1 120.010 405.513 566 567 568 1 120.010 405.513 570 569 573 1 116.290 567.685 569 570 571 1 119.720 586.932 569 570 574 1 119.720 586.932 571 570 574 1 119.970 562.162 564 571 570 1 119.970 562.162 564 571 572 1 119.720 586.932 570 571 572 1 119.720 586.932 571 572 573 1 116.290 567.685 569 573 572 1 97.940 627.851 570 574 575 1 119.970 562.162 570 574 585 1 120.100 552.204 575 574 585 1 120.100 552.204 565 575 574 1 119.970 562.162 565 575 576 1 120.010 405.513 574 575 576 1 120.010 405.513 578 577 583 1 89.910 560.740 548 578 577 1 120.120 522.582 548 578 579 1 114.190 570.363 577 578 579 1 111.550 547.602 578 579 580 1 122.890 404.593 578 579 581 1 114.190 570.363 580 579 581 1 120.860 394.468 579 581 582 1 120.860 394.468 579 581 583 1 114.190 570.363 582 581 583 1 122.890 404.593 577 583 581 1 111.550 547.602 577 583 589 1 120.120 522.582 581 583 589 1 114.190 570.363 585 584 589 1 89.910 560.740 574 585 584 1 120.510 521.326 574 585 586 1 113.510 570.949 584 585 586 1 111.550 547.602 585 586 587 1 122.890 404.593 585 586 588 1 114.190 570.363 587 586 588 1 120.860 394.468 586 588 589 1 114.190 570.363 586 588 590 1 115.970 541.075 589 588 590 1 119.450 542.330 583 589 584 1 120.120 522.582 583 589 588 1 114.190 570.363 584 589 588 1 111.550 547.602 588 590 591 1 111.890 532.037 590 591 592 1 110.630 528.941 590 591 604 1 110.630 528.941 592 591 604 1 110.630 528.941 591 592 593 1 110.630 528.941 592 593 594 1 109.500 334.720 593 594 595 1 109.500 334.720 594 595 596 1 109.500 334.720 595 596 597 1 109.500 334.720 596 597 598 1 109.500 334.720 597 598 599 1 109.500 334.720 598 599 600 1 109.500 334.720 599 600 601 1 109.500 334.720 600 601 602 1 109.500 334.720 601 602 603 1 110.630 528.941 591 604 605 1 110.630 528.941 604 605 606 1 109.500 334.720 605 606 607 1 109.500 334.720 606 607 608 1 109.500 334.720 607 608 609 1 109.500 334.720 608 609 610 1 109.500 334.720 609 610 611 1 109.500 334.720 610 611 612 1 109.500 334.720 611 612 613 1 110.630 528.941 557 614 615 1 111.890 532.037 614 615 616 1 110.630 528.941 614 615 626 1 110.630 528.941 616 615 626 1 110.630 528.941 615 616 617 1 110.630 528.941 616 617 618 1 109.500 334.720 617 618 619 1 109.500 334.720 618 619 620 1 109.500 334.720 619 620 621 1 109.500 334.720 620 621 622 1 109.500 334.720 621 622 623 1 109.500 334.720 622 623 624 1 109.500 334.720 623 624 625 1 110.630 528.941 615 626 627 1 110.630 528.941 626 627 628 1 109.500 334.720 627 628 629 1 109.500 334.720 628 629 630 1 109.500 334.720 629 630 631 1 109.500 334.720 630 631 632 1 109.500 334.720 631 632 633 1 109.500 334.720 632 633 634 1 109.500 334.720 633 634 635 1 109.500 334.720 634 635 636 1 109.500 334.720 635 636 637 1 110.630 528.941 558 638 639 1 120.120 522.582 558 638 643 1 114.190 570.363 639 638 643 1 111.550 547.602 638 639 640 1 89.910 560.740 639 640 641 1 111.550 547.602 639 640 670 1 120.120 522.582 641 640 670 1 114.190 570.363 640 641 642 1 122.890 404.593 640 641 643 1 114.190 570.363 642 641 643 1 120.860 394.468 638 643 641 1 114.190 570.363 638 643 644 1 122.890 404.593 641 643 644 1 120.860 394.468 646 645 650 1 89.910 560.740 645 646 647 1 111.550 547.602 645 646 658 1 120.510 521.326 647 646 658 1 113.510 570.949 646 647 648 1 122.890 404.593 646 647 649 1 114.190 570.363 648 647 649 1 120.860 394.468 647 649 650 1 114.190 570.363 647 649 706 1 115.970 541.075 650 649 706 1 119.450 542.330 645 650 649 1 111.550 547.602 645 650 730 1 120.120 522.582 649 650 730 1 114.190 570.363 652 651 655 1 97.940 627.851 651 652 653 1 116.290 567.685 652 653 654 1 119.720 586.932 652 653 658 1 119.720 586.932 654 653 658 1 119.970 562.162 653 654 655 1 119.720 586.932 653 654 657 1 119.970 562.162 655 654 657 1 119.720 586.932 651 655 654 1 116.290 567.685 657 656 659 1 119.970 562.162 657 656 663 1 119.970 562.162 659 656 663 1 119.970 562.162 654 657 656 1 119.970 562.162 654 657 667 1 119.970 562.162 656 657 667 1 119.970 562.162 646 658 653 1 120.100 552.204 646 658 659 1 120.100 552.204 653 658 659 1 119.970 562.162 656 659 658 1 119.970 562.162 656 659 660 1 120.010 405.513 658 659 660 1 120.010 405.513 662 661 665 1 116.290 567.685 661 662 663 1 119.720 586.932 661 662 666 1 119.720 586.932 663 662 666 1 119.970 562.162 656 663 662 1 119.970 562.162 656 663 664 1 119.720 586.932 662 663 664 1 119.720 586.932 663 664 665 1 116.290 567.685 661 665 664 1 97.940 627.851 662 666 667 1 119.970 562.162 662 666 677 1 120.100 552.204 667 666 677 1 120.100 552.204 657 667 666 1 119.970 562.162 657 667 668 1 120.010 405.513 666 667 668 1 120.010 405.513 670 669 675 1 89.910 560.740 640 670 669 1 120.120 522.582 640 670 671 1 114.190 570.363 669 670 671 1 111.550 547.602 670 671 672 1 122.890 404.593 670 671 673 1 114.190 570.363 672 671 673 1 120.860 394.468 671 673 674 1 120.860 394.468 671 673 675 1 114.190 570.363 674 673 675 1 122.890 404.593 669 675 673 1 111.550 547.602 669 675 681 1 120.120 522.582 673 675 681 1 114.190 570.363 677 676 681 1 89.910 560.740 666 677 676 1 120.510 521.326 666 677 678 1 113.510 570.949 676 677 678 1 111.550 547.602 677 678 679 1 122.890 404.593 677 678 680 1 114.190 570.363 679 678 680 1 120.860 394.468 678 680 681 1 114.190 570.363 678 680 682 1 115.970 541.075 681 680 682 1 119.450 542.330 675 681 676 1 120.120 522.582 675 681 680 1 114.190 570.363 676 681 680 1 111.550 547.602 680 682 683 1 111.890 532.037 682 683 684 1 110.630 528.941 682 683 696 1 110.630 528.941 684 683 696 1 110.630 528.941 683 684 685 1 110.630 528.941 684 685 686 1 109.500 334.720 685 686 687 1 109.500 334.720 686 687 688 1 109.500 334.720 687 688 689 1 109.500 334.720 688 689 690 1 109.500 334.720 689 690 691 1 109.500 334.720 690 691 692 1 109.500 334.720 691 692 693 1 109.500 334.720 692 693 694 1 109.500 334.720 693 694 695 1 110.630 528.941 683 696 697 1 110.630 528.941 696 697 698 1 109.500 334.720 697 698 699 1 109.500 334.720 698 699 700 1 109.500 334.720 699 700 701 1 109.500 334.720 700 701 702 1 109.500 334.720 701 702 703 1 109.500 334.720 702 703 704 1 109.500 334.720 703 704 705 1 110.630 528.941 649 706 707 1 111.890 532.037 706 707 708 1 110.630 528.941 706 707 718 1 110.630 528.941 708 707 718 1 110.630 528.941 707 708 709 1 110.630 528.941 708 709 710 1 109.500 334.720 709 710 711 1 109.500 334.720 710 711 712 1 109.500 334.720 711 712 713 1 109.500 334.720 712 713 714 1 109.500 334.720 713 714 715 1 109.500 334.720 714 715 716 1 109.500 334.720 715 716 717 1 110.630 528.941 707 718 719 1 110.630 528.941 718 719 720 1 109.500 334.720 719 720 721 1 109.500 334.720 720 721 722 1 109.500 334.720 721 722 723 1 109.500 334.720 722 723 724 1 109.500 334.720 723 724 725 1 109.500 334.720 724 725 726 1 109.500 334.720 725 726 727 1 109.500 334.720 726 727 728 1 109.500 334.720 727 728 729 1 110.630 528.941 650 730 731 1 120.120 522.582 650 730 735 1 114.190 570.363 731 730 735 1 111.550 547.602 730 731 732 1 89.910 560.740 731 732 733 1 111.550 547.602 732 733 734 1 122.890 404.593 732 733 735 1 114.190 570.363 734 733 735 1 120.860 394.468 730 735 733 1 114.190 570.363 730 735 736 1 122.890 404.593 733 735 736 1 120.860 394.468 731 732 26 1 120.120 522.582 733 732 26 1 114.190 570.363 732 26 25 1 120.120 522.582 732 26 27 1 114.190 570.363 [ dihedrals ] ; ai aj ak al func phi_0 k_phi n 6 1 2 3 1 180.0 4.60240 2 6 1 2 14 1 180.0 4.60240 2 2 1 6 5 1 180.0 4.60240 2 2 1 6 86 1 180.0 4.60240 2 1 2 3 4 1 180.0 16.73600 2 1 2 3 5 1 180.0 16.73600 2 14 2 3 4 1 180.0 16.73600 2 14 2 3 5 1 180.0 16.73600 2 1 2 14 9 1 180.0 2.92880 2 1 2 14 15 1 180.0 2.92880 2 3 2 14 9 1 180.0 2.92880 2 3 2 14 15 1 180.0 2.92880 2 2 3 5 6 1 180.0 16.73600 2 2 3 5 62 1 180.0 16.73600 2 4 3 5 6 1 180.0 16.73600 2 4 3 5 62 1 180.0 16.73600 2 3 5 6 1 1 180.0 16.73600 2 3 5 6 86 1 180.0 16.73600 2 62 5 6 1 1 180.0 16.73600 2 62 5 6 86 1 180.0 16.73600 2 3 5 62 63 1 0.0 0.00000 2 6 5 62 63 1 0.0 0.00000 2 1 6 86 87 1 180.0 16.73600 2 1 6 86 91 1 180.0 16.73600 2 5 6 86 87 1 180.0 16.73600 2 5 6 86 91 1 180.0 16.73600 2 11 7 8 9 1 180.0 20.08320 2 8 7 11 10 1 180.0 20.08320 2 7 8 9 10 1 180.0 20.08320 2 7 8 9 14 1 180.0 20.08320 2 8 9 10 11 1 180.0 15.16700 2 8 9 10 13 1 180.0 15.16700 2 14 9 10 11 1 180.0 15.16700 2 14 9 10 13 1 180.0 15.16700 2 8 9 14 2 1 180.0 15.16700 2 8 9 14 15 1 180.0 15.16700 2 10 9 14 2 1 180.0 15.16700 2 10 9 14 15 1 180.0 15.16700 2 9 10 11 7 1 180.0 20.08320 2 13 10 11 7 1 180.0 20.08320 2 9 10 13 12 1 180.0 15.16700 2 9 10 13 23 1 180.0 15.16700 2 11 10 13 12 1 180.0 15.16700 2 11 10 13 23 1 180.0 15.16700 2 15 12 13 10 1 180.0 15.16700 2 15 12 13 23 1 180.0 15.16700 2 19 12 13 10 1 180.0 15.16700 2 19 12 13 23 1 180.0 15.16700 2 13 12 15 14 1 180.0 15.16700 2 13 12 15 16 1 180.0 15.16700 2 19 12 15 14 1 180.0 15.16700 2 19 12 15 16 1 180.0 15.16700 2 13 12 19 18 1 180.0 15.16700 2 13 12 19 20 1 180.0 15.16700 2 15 12 19 18 1 180.0 15.16700 2 15 12 19 20 1 180.0 15.16700 2 10 13 23 22 1 180.0 15.16700 2 10 13 23 24 1 180.0 15.16700 2 12 13 23 22 1 180.0 15.16700 2 12 13 23 24 1 180.0 15.16700 2 2 14 15 12 1 180.0 15.16700 2 2 14 15 16 1 180.0 15.16700 2 9 14 15 12 1 180.0 15.16700 2 9 14 15 16 1 180.0 15.16700 2 21 17 18 19 1 180.0 20.08320 2 21 17 18 22 1 180.0 20.08320 2 18 17 21 20 1 180.0 20.08320 2 17 18 19 12 1 180.0 15.16700 2 17 18 19 20 1 180.0 15.16700 2 22 18 19 12 1 180.0 15.16700 2 22 18 19 20 1 180.0 15.16700 2 17 18 22 23 1 180.0 15.16700 2 17 18 22 33 1 180.0 15.16700 2 19 18 22 23 1 180.0 15.16700 2 19 18 22 33 1 180.0 15.16700 2 12 19 20 21 1 180.0 20.08320 2 18 19 20 21 1 180.0 20.08320 2 19 20 21 17 1 180.0 20.08320 2 18 22 23 13 1 180.0 15.16700 2 18 22 23 24 1 180.0 15.16700 2 33 22 23 13 1 180.0 15.16700 2 33 22 23 24 1 180.0 15.16700 2 18 22 33 32 1 180.0 2.92880 2 18 22 33 34 1 180.0 2.92880 2 23 22 33 32 1 180.0 2.92880 2 23 22 33 34 1 180.0 2.92880 2 31 25 26 27 1 180.0 4.60240 2 26 25 31 29 1 180.0 4.60240 2 26 25 31 37 1 180.0 4.60240 2 25 26 27 28 1 180.0 16.73600 2 25 26 27 29 1 180.0 16.73600 2 26 27 29 30 1 180.0 16.73600 2 26 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130 131 132 9 180.0 3.76560 2 128 130 131 132 9 0.0 2.30120 3 128 130 131 144 9 180.0 2.92880 1 128 130 131 144 9 180.0 3.76560 2 128 130 131 144 9 0.0 2.30120 3 130 131 132 133 9 180.0 2.92880 1 130 131 132 133 9 180.0 3.76560 2 130 131 132 133 9 0.0 2.30120 3 144 131 132 133 9 180.0 2.92880 1 144 131 132 133 9 180.0 3.76560 2 144 131 132 133 9 0.0 2.30120 3 130 131 144 145 9 180.0 2.92880 1 130 131 144 145 9 180.0 3.76560 2 130 131 144 145 9 0.0 2.30120 3 132 131 144 145 9 180.0 2.92880 1 132 131 144 145 9 180.0 3.76560 2 132 131 144 145 9 0.0 2.30120 3 131 132 133 134 9 180.0 4.18400 1 131 132 133 134 9 180.0 2.51040 2 131 132 133 134 9 0.0 6.69440 3 132 133 134 135 9 180.0 4.18400 1 132 133 134 135 9 180.0 2.51040 2 132 133 134 135 9 0.0 6.69440 3 133 134 135 136 9 180.0 4.18400 1 133 134 135 136 9 180.0 2.51040 2 133 134 135 136 9 0.0 6.69440 3 134 135 136 137 9 180.0 4.18400 1 134 135 136 137 9 180.0 2.51040 2 134 135 136 137 9 0.0 6.69440 3 135 136 137 138 9 180.0 4.18400 1 135 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0.0 2.30120 3 682 683 684 685 9 180.0 2.92880 1 682 683 684 685 9 180.0 3.76560 2 682 683 684 685 9 0.0 2.30120 3 696 683 684 685 9 180.0 2.92880 1 696 683 684 685 9 180.0 3.76560 2 696 683 684 685 9 0.0 2.30120 3 682 683 696 697 9 180.0 2.92880 1 682 683 696 697 9 180.0 3.76560 2 682 683 696 697 9 0.0 2.30120 3 684 683 696 697 9 180.0 2.92880 1 684 683 696 697 9 180.0 3.76560 2 684 683 696 697 9 0.0 2.30120 3 683 684 685 686 9 180.0 4.18400 1 683 684 685 686 9 180.0 2.51040 2 683 684 685 686 9 0.0 6.69440 3 684 685 686 687 9 180.0 4.18400 1 684 685 686 687 9 180.0 2.51040 2 684 685 686 687 9 0.0 6.69440 3 685 686 687 688 9 180.0 4.18400 1 685 686 687 688 9 180.0 2.51040 2 685 686 687 688 9 0.0 6.69440 3 686 687 688 689 9 180.0 4.18400 1 686 687 688 689 9 180.0 2.51040 2 686 687 688 689 9 0.0 6.69440 3 687 688 689 690 9 180.0 4.18400 1 687 688 689 690 9 180.0 2.51040 2 687 688 689 690 9 0.0 6.69440 3 688 689 690 691 9 180.0 4.18400 1 688 689 690 691 9 180.0 2.51040 2 688 689 690 691 9 0.0 6.69440 3 689 690 691 692 9 180.0 4.18400 1 689 690 691 692 9 180.0 2.51040 2 689 690 691 692 9 0.0 6.69440 3 690 691 692 693 9 180.0 4.18400 1 690 691 692 693 9 180.0 2.51040 2 690 691 692 693 9 0.0 6.69440 3 691 692 693 694 9 180.0 4.18400 1 691 692 693 694 9 180.0 2.51040 2 691 692 693 694 9 0.0 6.69440 3 692 693 694 695 9 180.0 4.18400 1 692 693 694 695 9 180.0 2.51040 2 692 693 694 695 9 0.0 6.69440 3 683 696 697 698 9 180.0 4.18400 1 683 696 697 698 9 180.0 2.51040 2 683 696 697 698 9 0.0 6.69440 3 696 697 698 699 9 180.0 4.18400 1 696 697 698 699 9 180.0 2.51040 2 696 697 698 699 9 0.0 6.69440 3 697 698 699 700 9 180.0 4.18400 1 697 698 699 700 9 180.0 2.51040 2 697 698 699 700 9 0.0 6.69440 3 698 699 700 701 9 180.0 4.18400 1 698 699 700 701 9 180.0 2.51040 2 698 699 700 701 9 0.0 6.69440 3 699 700 701 702 9 180.0 4.18400 1 699 700 701 702 9 180.0 2.51040 2 699 700 701 702 9 0.0 6.69440 3 700 701 702 703 9 180.0 4.18400 1 700 701 702 703 9 180.0 2.51040 2 700 701 702 703 9 0.0 6.69440 3 701 702 703 704 9 180.0 4.18400 1 701 702 703 704 9 180.0 2.51040 2 701 702 703 704 9 0.0 6.69440 3 702 703 704 705 9 180.0 4.18400 1 702 703 704 705 9 180.0 2.51040 2 702 703 704 705 9 0.0 6.69440 3 649 706 707 708 9 180.0 2.92880 1 649 706 707 708 9 180.0 3.76560 2 649 706 707 708 9 0.0 2.30120 3 649 706 707 718 9 180.0 2.92880 1 649 706 707 718 9 180.0 3.76560 2 649 706 707 718 9 0.0 2.30120 3 706 707 708 709 9 180.0 2.92880 1 706 707 708 709 9 180.0 3.76560 2 706 707 708 709 9 0.0 2.30120 3 718 707 708 709 9 180.0 2.92880 1 718 707 708 709 9 180.0 3.76560 2 718 707 708 709 9 0.0 2.30120 3 706 707 718 719 9 180.0 2.92880 1 706 707 718 719 9 180.0 3.76560 2 706 707 718 719 9 0.0 2.30120 3 708 707 718 719 9 180.0 2.92880 1 708 707 718 719 9 180.0 3.76560 2 708 707 718 719 9 0.0 2.30120 3 707 708 709 710 9 180.0 4.18400 1 707 708 709 710 9 180.0 2.51040 2 707 708 709 710 9 0.0 6.69440 3 708 709 710 711 9 180.0 4.18400 1 708 709 710 711 9 180.0 2.51040 2 708 709 710 711 9 0.0 6.69440 3 709 710 711 712 9 180.0 4.18400 1 709 710 711 712 9 180.0 2.51040 2 709 710 711 712 9 0.0 6.69440 3 710 711 712 713 9 180.0 4.18400 1 710 711 712 713 9 180.0 2.51040 2 710 711 712 713 9 0.0 6.69440 3 711 712 713 714 9 180.0 4.18400 1 711 712 713 714 9 180.0 2.51040 2 711 712 713 714 9 0.0 6.69440 3 712 713 714 715 9 180.0 4.18400 1 712 713 714 715 9 180.0 2.51040 2 712 713 714 715 9 0.0 6.69440 3 713 714 715 716 9 180.0 4.18400 1 713 714 715 716 9 180.0 2.51040 2 713 714 715 716 9 0.0 6.69440 3 714 715 716 717 9 180.0 4.18400 1 714 715 716 717 9 180.0 2.51040 2 714 715 716 717 9 0.0 6.69440 3 707 718 719 720 9 180.0 4.18400 1 707 718 719 720 9 180.0 2.51040 2 707 718 719 720 9 0.0 6.69440 3 718 719 720 721 9 180.0 4.18400 1 718 719 720 721 9 180.0 2.51040 2 718 719 720 721 9 0.0 6.69440 3 719 720 721 722 9 180.0 4.18400 1 719 720 721 722 9 180.0 2.51040 2 719 720 721 722 9 0.0 6.69440 3 720 721 722 723 9 180.0 4.18400 1 720 721 722 723 9 180.0 2.51040 2 720 721 722 723 9 0.0 6.69440 3 721 722 723 724 9 180.0 4.18400 1 721 722 723 724 9 180.0 2.51040 2 721 722 723 724 9 0.0 6.69440 3 722 723 724 725 9 180.0 4.18400 1 722 723 724 725 9 180.0 2.51040 2 722 723 724 725 9 0.0 6.69440 3 723 724 725 726 9 180.0 4.18400 1 723 724 725 726 9 180.0 2.51040 2 723 724 725 726 9 0.0 6.69440 3 724 725 726 727 9 180.0 4.18400 1 724 725 726 727 9 180.0 2.51040 2 724 725 726 727 9 0.0 6.69440 3 725 726 727 728 9 180.0 4.18400 1 725 726 727 728 9 180.0 2.51040 2 725 726 727 728 9 0.0 6.69440 3 726 727 728 729 9 180.0 4.18400 1 726 727 728 729 9 180.0 2.51040 2 726 727 728 729 9 0.0 6.69440 3 650 730 731 732 1 180.0 4.60240 2 735 730 731 732 1 180.0 4.60240 2 650 730 735 733 1 180.0 16.73600 2 650 730 735 736 1 180.0 16.73600 2 731 730 735 733 1 180.0 16.73600 2 731 730 735 736 1 180.0 16.73600 2 730 731 732 733 1 180.0 4.60240 2 731 732 733 734 1 180.0 16.73600 2 731 732 733 735 1 180.0 16.73600 2 732 733 735 730 1 180.0 16.73600 2 732 733 735 736 1 180.0 16.73600 2 734 733 735 730 1 180.0 16.73600 2 734 733 735 736 1 180.0 16.73600 2 26 732 731 730 1 180.0 4.60240 2 26 732 733 735 1 180.0 16.73600 2 26 732 733 734 1 180.0 16.73600 2 732 26 25 31 1 180.0 4.60240 2 732 26 27 28 1 180.0 16.73600 2 732 26 27 29 1 180.0 16.73600 2 [ system ] ; Name 8NTz4T in DCB solvent with N2 gas phase [ molecules ] ; Compound #mols 8NTz4T 30 DCB 3400 N2m 58