PSF EXT CMAP CHEQ XPLOR 3 !NTITLE * CREATE THE WBOX WITH IONS * NIONS(K+/CL-) = 3 * DATE: 2/21/19 17:29: 6 CREATED BY USER: pshudson 3033 !NATOM 1 M14 1 M14 N1 NG2S3 -0.838000 14.0070 0 0.00000 -0.301140E-02 2 M14 1 M14 C1 CG2R61 0.400000E-02 12.0110 0 0.00000 -0.301140E-02 3 M14 1 M14 C2 CG2R61 -0.190000 12.0110 0 0.00000 -0.301140E-02 4 M14 1 M14 C3 CG2R61 -0.328000 12.0110 0 0.00000 -0.301140E-02 5 M14 1 M14 C4 CG2RC0 0.990000E-01 12.0110 0 0.00000 -0.301140E-02 6 M14 1 M14 C5 CG2RC0 0.474000 12.0110 0 0.00000 -0.301140E-02 7 M14 1 M14 N2 NG2R50 -0.717000 14.0070 0 0.00000 -0.301140E-02 8 M14 1 M14 C6 CG2R53 0.130000 12.0110 0 0.00000 -0.301140E-02 9 M14 1 M14 N3 NG2R51 0.900000E-01 14.0070 0 0.00000 -0.301140E-02 10 M14 1 M14 C7 CG2R61 0.109000 12.0110 0 0.00000 -0.301140E-02 11 M14 1 M14 C8 CG2R61 -0.116000 12.0110 0 0.00000 -0.301140E-02 12 M14 1 M14 C9 CG2R61 -0.115000 12.0110 0 0.00000 -0.301140E-02 13 M14 1 M14 C10 CG2R61 -0.115000 12.0110 0 0.00000 -0.301140E-02 14 M14 1 M14 C11 CG2R61 -0.115000 12.0110 0 0.00000 -0.301140E-02 15 M14 1 M14 C12 CG2R61 -0.116000 12.0110 0 0.00000 -0.301140E-02 16 M14 1 M14 C13 CG2R61 -0.367000 12.0110 0 0.00000 -0.301140E-02 17 M14 1 M14 H1 HGP4 0.382000 1.00800 0 0.00000 -0.301140E-02 18 M14 1 M14 H2 HGP4 0.382000 1.00800 0 0.00000 -0.301140E-02 19 M14 1 M14 H3 HGR61 0.196000 1.00800 0 0.00000 -0.301140E-02 20 M14 1 M14 H4 HGR61 0.195000 1.00800 0 0.00000 -0.301140E-02 21 M14 1 M14 H5 HGR52 0.131000 1.00800 0 0.00000 -0.301140E-02 22 M14 1 M14 H6 HGR61 0.115000 1.00800 0 0.00000 -0.301140E-02 23 M14 1 M14 H7 HGR61 0.115000 1.00800 0 0.00000 -0.301140E-02 24 M14 1 M14 H8 HGR61 0.115000 1.00800 0 0.00000 -0.301140E-02 25 M14 1 M14 H9 HGR61 0.115000 1.00800 0 0.00000 -0.301140E-02 26 M14 1 M14 H10 HGR61 0.115000 1.00800 0 0.00000 -0.301140E-02 27 M14 1 M14 H11 HGR61 0.250000 1.00800 0 0.00000 -0.301140E-02 28 WATS 1 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 29 WATS 1 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 30 WATS 1 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 31 WATS 2 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 32 WATS 2 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 33 WATS 2 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 34 WATS 3 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 35 WATS 3 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 36 WATS 3 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 37 WATS 4 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 38 WATS 4 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 39 WATS 4 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 40 WATS 5 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 41 WATS 5 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 42 WATS 5 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 43 WATS 6 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 44 WATS 6 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 45 WATS 6 TIP3 H2 HT 0.417000 1.00800 0 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TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 78 WATS 17 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 79 WATS 18 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 80 WATS 18 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 81 WATS 18 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 82 WATS 19 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 83 WATS 19 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 84 WATS 19 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 85 WATS 20 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 86 WATS 20 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 87 WATS 20 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 88 WATS 21 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 89 WATS 21 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 90 WATS 21 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 91 WATS 22 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 92 WATS 22 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 93 WATS 22 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 94 WATS 23 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 95 WATS 23 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 96 WATS 23 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 97 WATS 24 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 98 WATS 24 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 99 WATS 24 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 100 WATS 25 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 101 WATS 25 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 102 WATS 25 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 103 WATS 26 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 104 WATS 26 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 105 WATS 26 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 106 WATS 27 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 107 WATS 27 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 108 WATS 27 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 109 WATS 28 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 110 WATS 28 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 111 WATS 28 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 112 WATS 29 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 113 WATS 29 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 114 WATS 29 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 115 WATS 30 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 116 WATS 30 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 117 WATS 30 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 118 WATS 31 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 119 WATS 31 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 120 WATS 31 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 121 WATS 32 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 122 WATS 32 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 123 WATS 32 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 124 WATS 33 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 125 WATS 33 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 126 WATS 33 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 127 WATS 34 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 128 WATS 34 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 129 WATS 34 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 130 WATS 35 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 131 WATS 35 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 132 WATS 35 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 133 WATS 36 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 134 WATS 36 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 135 WATS 36 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 136 WATS 37 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 137 WATS 37 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 138 WATS 37 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 139 WATS 38 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 140 WATS 38 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 141 WATS 38 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 142 WATS 39 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 143 WATS 39 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 144 WATS 39 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 145 WATS 40 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 146 WATS 40 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 147 WATS 40 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 148 WATS 41 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 149 WATS 41 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 150 WATS 41 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 151 WATS 42 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 152 WATS 42 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 153 WATS 42 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 154 WATS 43 TIP3 OH2 OT -0.834000 15.9994 0 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48 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 171 WATS 48 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 172 WATS 49 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 173 WATS 49 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 174 WATS 49 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 175 WATS 50 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 176 WATS 50 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 177 WATS 50 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 178 WATS 51 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 179 WATS 51 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 180 WATS 51 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 181 WATS 52 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 182 WATS 52 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 183 WATS 52 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 184 WATS 53 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 185 WATS 53 TIP3 H1 HT 0.417000 1.00800 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-0.301140E-02 1817 WATS 597 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1818 WATS 597 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1819 WATS 598 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1820 WATS 598 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1821 WATS 598 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1822 WATS 599 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1823 WATS 599 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1824 WATS 599 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1825 WATS 600 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1826 WATS 600 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1827 WATS 600 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1828 WATS 601 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1829 WATS 601 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1830 WATS 601 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1831 WATS 602 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1832 WATS 602 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1833 WATS 602 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1834 WATS 603 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1835 WATS 603 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1836 WATS 603 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1837 WATS 604 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1838 WATS 604 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1839 WATS 604 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1840 WATS 605 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1841 WATS 605 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1842 WATS 605 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1843 WATS 606 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1844 WATS 606 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1845 WATS 606 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1846 WATS 607 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1847 WATS 607 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1848 WATS 607 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1849 WATS 608 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1850 WATS 608 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1851 WATS 608 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1852 WATS 609 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1853 WATS 609 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1854 WATS 609 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1855 WATS 610 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1856 WATS 610 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1857 WATS 610 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1858 WATS 611 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1859 WATS 611 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1860 WATS 611 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1861 WATS 612 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1862 WATS 612 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1863 WATS 612 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1864 WATS 613 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1865 WATS 613 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1866 WATS 613 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1867 WATS 614 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1868 WATS 614 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1869 WATS 614 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1870 WATS 615 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1871 WATS 615 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1872 WATS 615 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1873 WATS 616 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1874 WATS 616 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1875 WATS 616 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1876 WATS 617 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1877 WATS 617 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1878 WATS 617 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1879 WATS 618 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1880 WATS 618 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1881 WATS 618 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1882 WATS 619 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1883 WATS 619 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1884 WATS 619 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1885 WATS 620 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1886 WATS 620 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1887 WATS 620 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1888 WATS 621 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1889 WATS 621 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1890 WATS 621 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1891 WATS 622 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1892 WATS 622 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1893 WATS 622 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1894 WATS 623 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1895 WATS 623 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1896 WATS 623 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1897 WATS 624 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1898 WATS 624 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1899 WATS 624 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1900 WATS 625 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1901 WATS 625 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1902 WATS 625 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1903 WATS 626 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1904 WATS 626 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1905 WATS 626 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1906 WATS 627 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1907 WATS 627 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1908 WATS 627 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1909 WATS 628 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1910 WATS 628 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1911 WATS 628 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1912 WATS 629 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1913 WATS 629 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1914 WATS 629 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1915 WATS 630 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1916 WATS 630 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1917 WATS 630 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1918 WATS 631 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1919 WATS 631 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1920 WATS 631 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1921 WATS 632 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1922 WATS 632 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1923 WATS 632 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1924 WATS 633 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1925 WATS 633 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1926 WATS 633 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1927 WATS 634 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1928 WATS 634 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1929 WATS 634 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1930 WATS 635 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1931 WATS 635 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1932 WATS 635 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1933 WATS 636 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1934 WATS 636 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1935 WATS 636 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1936 WATS 637 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1937 WATS 637 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1938 WATS 637 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1939 WATS 638 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1940 WATS 638 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1941 WATS 638 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1942 WATS 639 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1943 WATS 639 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1944 WATS 639 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1945 WATS 640 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1946 WATS 640 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1947 WATS 640 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1948 WATS 641 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1949 WATS 641 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1950 WATS 641 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1951 WATS 642 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1952 WATS 642 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1953 WATS 642 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1954 WATS 643 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1955 WATS 643 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1956 WATS 643 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1957 WATS 644 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1958 WATS 644 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1959 WATS 644 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1960 WATS 645 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1961 WATS 645 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1962 WATS 645 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1963 WATS 646 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1964 WATS 646 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1965 WATS 646 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1966 WATS 647 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1967 WATS 647 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1968 WATS 647 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1969 WATS 648 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1970 WATS 648 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1971 WATS 648 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1972 WATS 649 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1973 WATS 649 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1974 WATS 649 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1975 WATS 650 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1976 WATS 650 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1977 WATS 650 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1978 WATS 651 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1979 WATS 651 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1980 WATS 651 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1981 WATS 652 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1982 WATS 652 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1983 WATS 652 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1984 WATS 653 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1985 WATS 653 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1986 WATS 653 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1987 WATS 654 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1988 WATS 654 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1989 WATS 654 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1990 WATS 655 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1991 WATS 655 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1992 WATS 655 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1993 WATS 656 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1994 WATS 656 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1995 WATS 656 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1996 WATS 657 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 1997 WATS 657 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1998 WATS 657 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 1999 WATS 658 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2000 WATS 658 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2001 WATS 658 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2002 WATS 659 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2003 WATS 659 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2004 WATS 659 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2005 WATS 660 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2006 WATS 660 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2007 WATS 660 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2008 WATS 661 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2009 WATS 661 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2010 WATS 661 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2011 WATS 662 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2012 WATS 662 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2013 WATS 662 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2014 WATS 663 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2015 WATS 663 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2016 WATS 663 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2017 WATS 664 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2018 WATS 664 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2019 WATS 664 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2020 WATS 665 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2021 WATS 665 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2022 WATS 665 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2023 WATS 666 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2024 WATS 666 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2025 WATS 666 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2026 WATS 667 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2027 WATS 667 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2028 WATS 667 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2029 WATS 668 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2030 WATS 668 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2031 WATS 668 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2032 WATS 669 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2033 WATS 669 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2034 WATS 669 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2035 WATS 670 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2036 WATS 670 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2037 WATS 670 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2038 WATS 671 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2039 WATS 671 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2040 WATS 671 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2041 WATS 672 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2042 WATS 672 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2043 WATS 672 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2044 WATS 673 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2045 WATS 673 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2046 WATS 673 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2047 WATS 674 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2048 WATS 674 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2049 WATS 674 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2050 WATS 675 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2051 WATS 675 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2052 WATS 675 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2053 WATS 676 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2054 WATS 676 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2055 WATS 676 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2056 WATS 677 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2057 WATS 677 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2058 WATS 677 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2059 WATS 678 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2060 WATS 678 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2061 WATS 678 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2062 WATS 679 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2063 WATS 679 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2064 WATS 679 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2065 WATS 680 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2066 WATS 680 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2067 WATS 680 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2068 WATS 681 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2069 WATS 681 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2070 WATS 681 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2071 WATS 682 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 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-0.301140E-02 2912 WATS 962 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2913 WATS 962 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2914 WATS 963 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2915 WATS 963 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2916 WATS 963 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2917 WATS 964 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2918 WATS 964 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2919 WATS 964 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2920 WATS 965 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2921 WATS 965 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2922 WATS 965 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2923 WATS 966 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2924 WATS 966 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2925 WATS 966 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2926 WATS 967 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2927 WATS 967 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2928 WATS 967 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2929 WATS 968 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2930 WATS 968 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2931 WATS 968 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2932 WATS 969 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2933 WATS 969 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2934 WATS 969 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2935 WATS 970 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2936 WATS 970 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2937 WATS 970 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2938 WATS 971 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2939 WATS 971 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2940 WATS 971 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2941 WATS 972 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2942 WATS 972 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2943 WATS 972 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2944 WATS 973 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2945 WATS 973 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2946 WATS 973 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2947 WATS 974 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2948 WATS 974 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2949 WATS 974 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2950 WATS 975 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2951 WATS 975 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2952 WATS 975 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2953 WATS 976 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2954 WATS 976 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2955 WATS 976 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2956 WATS 977 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2957 WATS 977 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2958 WATS 977 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2959 WATS 978 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2960 WATS 978 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2961 WATS 978 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2962 WATS 979 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2963 WATS 979 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2964 WATS 979 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2965 WATS 980 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2966 WATS 980 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2967 WATS 980 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2968 WATS 981 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2969 WATS 981 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2970 WATS 981 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2971 WATS 982 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2972 WATS 982 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2973 WATS 982 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2974 WATS 983 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2975 WATS 983 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2976 WATS 983 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2977 WATS 984 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2978 WATS 984 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2979 WATS 984 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2980 WATS 985 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2981 WATS 985 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2982 WATS 985 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2983 WATS 986 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2984 WATS 986 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2985 WATS 986 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2986 WATS 987 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2987 WATS 987 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2988 WATS 987 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2989 WATS 988 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2990 WATS 988 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2991 WATS 988 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2992 WATS 989 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2993 WATS 989 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2994 WATS 989 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2995 WATS 990 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2996 WATS 990 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2997 WATS 990 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 2998 WATS 991 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 2999 WATS 991 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3000 WATS 991 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3001 WATS 992 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3002 WATS 992 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3003 WATS 992 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3004 WATS 993 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3005 WATS 993 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3006 WATS 993 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3007 WATS 994 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3008 WATS 994 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3009 WATS 994 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3010 WATS 995 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3011 WATS 995 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3012 WATS 995 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3013 WATS 996 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3014 WATS 996 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3015 WATS 996 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3016 WATS 997 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3017 WATS 997 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3018 WATS 997 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3019 WATS 998 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3020 WATS 998 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3021 WATS 998 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3022 WATS 999 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3023 WATS 999 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3024 WATS 999 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3025 WATS 1000 TIP3 OH2 OT -0.834000 15.9994 0 0.00000 -0.301140E-02 3026 WATS 1000 TIP3 H1 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3027 WATS 1000 TIP3 H2 HT 0.417000 1.00800 0 0.00000 -0.301140E-02 3028 IONS 1 POT POT POT 1.00000 39.0983 0 0.00000 -0.301140E-02 3029 IONS 2 POT POT POT 1.00000 39.0983 0 0.00000 -0.301140E-02 3030 IONS 3 POT POT POT 1.00000 39.0983 0 0.00000 -0.301140E-02 3031 IONS 1 CLA CLA CLA -1.00000 35.4500 0 0.00000 -0.301140E-02 3032 IONS 2 CLA CLA CLA -1.00000 35.4500 0 0.00000 -0.301140E-02 3033 IONS 3 CLA CLA CLA -1.00000 35.4500 0 0.00000 -0.301140E-02 3029 !NBOND: bonds 1 2 1 17 1 18 2 16 2 3 3 4 3 19 4 5 4 20 5 9 5 6 6 7 6 16 7 8 8 21 8 9 9 10 10 11 10 15 11 22 11 12 12 23 12 13 13 24 13 14 14 15 14 25 15 26 16 27 28 29 28 30 29 30 31 32 31 33 32 33 34 35 34 36 35 36 37 38 37 39 38 39 40 41 40 42 41 42 43 44 43 45 44 45 46 47 46 48 47 48 49 50 49 51 50 51 52 53 52 54 53 54 55 56 55 57 56 57 58 59 58 60 59 60 61 62 61 63 62 63 64 65 64 66 65 66 67 68 67 69 68 69 70 71 70 72 71 72 73 74 73 75 74 75 76 77 76 78 77 78 79 80 79 81 80 81 82 83 82 84 83 84 85 86 85 87 86 87 88 89 88 90 89 90 91 92 91 93 92 93 94 95 94 96 95 96 97 98 97 99 98 99 100 101 100 102 101 102 103 104 103 105 104 105 106 107 106 108 107 108 109 110 109 111 110 111 112 113 112 114 113 114 115 116 115 117 116 117 118 119 118 120 119 120 121 122 121 123 122 123 124 125 124 126 125 126 127 128 127 129 128 129 130 131 130 132 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10 15 14 13 10 15 14 25 11 10 15 14 11 10 15 26 11 12 13 14 11 12 13 24 12 11 10 15 12 13 14 15 12 13 14 25 13 12 11 22 13 14 15 26 14 13 12 23 15 10 11 22 15 14 13 24 16 2 1 17 16 2 1 18 16 2 3 19 19 3 4 20 22 11 12 23 23 12 13 24 24 13 14 25 25 14 15 26 1 !NIMPHI: impropers 1 18 17 2 2000 !NDON: donors 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 46 47 46 48 49 50 49 51 52 53 52 54 55 56 55 57 58 59 58 60 61 62 61 63 64 65 64 66 67 68 67 69 70 71 70 72 73 74 73 75 76 77 76 78 79 80 79 81 82 83 82 84 85 86 85 87 88 89 88 90 91 92 91 93 94 95 94 96 97 98 97 99 100 101 100 102 103 104 103 105 106 107 106 108 109 110 109 111 112 113 112 114 115 116 115 117 118 119 118 120 121 122 121 123 124 125 124 126 127 128 127 129 130 131 130 132 133 134 133 135 136 137 136 138 139 140 139 141 142 143 142 144 145 146 145 147 148 149 148 150 151 152 151 153 154 155 154 156 157 158 157 159 160 161 160 162 163 164 163 165 166 167 166 168 169 170 169 171 172 173 172 174 175 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