AMS Zn 2023.104 r115785 2023-10-06 2024-04-26T19:39:52.000 SINGLE POINT DFT TZP TZP TZP TZP TZP TZP 688.046290 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;52,60,64,68,46,48,44,57,51,50,43,56,37,38,39,40,41,42;1/E:2*(2,3,4);/CRV:2*5.3,6.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1,16.2,17.4,18-1;/rA:71ZnBrNNN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHBrNNN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHH/rB:;s1;s1;s4;;s1;s2s3;s8;s9;s9;s11;s11;s13;s3s13;s4s15;s16;s17;s17;s17;s5s7;s6s21;s22;s22;s6;s25;s25;s25;s6;s29;s29;s29;s6;s33;s33;s33;;s1;s1;s39;;s1;s37s38;s43;s44;s44;s46;s46;s48;s38s48;s39s50;s51;s52;s52;s52;s40s42;s41s56;s57;s57;s41;s60;s60;s60;s41;s64;s64;s64;s41;s68;s68;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 1762.27429437 4242.65958250 Methanol Zinc TZP Bromine TZP Nitrogen TZP Oxygen TZP Carbon TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) system Atoms Zn 0.0000000000 -0.0000000000 -0.8344514803 Br -2.5067870756 0.9136245655 -3.3356908313 N -1.1039967571 -1.2593905692 -2.3015599475 N 0.7625801336 -1.8778944729 -0.5382826799 N 1.7483706697 -2.0517757979 0.3872979696 N 3.9777855191 -2.1307657723 2.2543382524 O 1.6150020618 0.2768748648 0.6525689873 C -2.0539860360 -0.9442945331 -3.1671051940 C -2.7441429168 -1.8618407120 -3.9636824349 H -3.5150421049 -1.5287046993 -4.6547809443 C -2.3972250024 -3.2022738549 -3.8289785655 H -2.9035568151 -3.9590473902 -4.4276208404 C -1.4007180097 -3.5669409614 -2.9231456457 H -1.1204117559 -4.6106080622 -2.8029292325 C -0.7691226762 -2.5765925256 -2.1651233442 C 0.2810728317 -2.8993014165 -1.1854171677 C 0.7357746898 -4.3092328185 -0.9927293735 H 1.1038702730 -4.7316415603 -1.9389662655 H -0.0973659852 -4.9420519171 -0.6538805670 H 1.5358802521 -4.3453229575 -0.2491848180 C 2.0990826209 -0.8712622683 0.9166724798 C 3.1839534205 -0.8604387005 1.9870017543 H 3.9126882383 -0.0845431531 1.7242971429 H 2.7221598839 -0.5779737812 2.9418362147 C 4.6603417117 -2.6253151348 1.0006321262 H 5.2768416122 -3.4865206129 1.2725055215 H 5.2869111995 -1.8177035997 0.6108584931 H 3.8880934145 -2.9021528842 0.2803028885 C 3.0978344195 -3.2162494736 2.8309477402 H 2.3253566209 -3.4499295224 2.0960476391 H 2.6542566983 -2.8392009851 3.7572085589 H 3.7290826129 -4.0847552843 3.0385667694 C 5.0380381327 -1.7854924687 3.2732669606 H 5.6034078015 -2.6943854744 3.4973416500 H 4.5463049001 -1.4112009837 4.1756122768 H 5.6956495785 -1.0219021771 2.8490003121 Br 2.5067870756 -0.9136245655 -3.3356908313 N 1.1039967571 1.2593905692 -2.3015599475 N -0.7625801336 1.8778944729 -0.5382826799 N -1.7483706697 2.0517757979 0.3872979696 N -3.9777855191 2.1307657723 2.2543382524 O -1.6150020618 -0.2768748648 0.6525689873 C 2.0539860360 0.9442945331 -3.1671051940 C 2.7441429168 1.8618407120 -3.9636824349 H 3.5150421049 1.5287046993 -4.6547809443 C 2.3972250024 3.2022738549 -3.8289785655 H 2.9035568151 3.9590473902 -4.4276208404 C 1.4007180097 3.5669409614 -2.9231456457 H 1.1204117559 4.6106080622 -2.8029292325 C 0.7691226762 2.5765925256 -2.1651233442 C -0.2810728317 2.8993014165 -1.1854171677 C -0.7357746898 4.3092328185 -0.9927293735 H -1.1038702730 4.7316415603 -1.9389662655 H 0.0973659852 4.9420519171 -0.6538805670 H -1.5358802521 4.3453229575 -0.2491848180 C -2.0990826209 0.8712622683 0.9166724798 C -3.1839534205 0.8604387005 1.9870017543 H -3.9126882383 0.0845431531 1.7242971429 H -2.7221598839 0.5779737812 2.9418362147 C -4.6603417117 2.6253151348 1.0006321262 H -5.2768416122 3.4865206129 1.2725055215 H -5.2869111995 1.8177035997 0.6108584931 H -3.8880934145 2.9021528842 0.2803028885 C -3.0978344195 3.2162494736 2.8309477402 H -2.3253566209 3.4499295224 2.0960476391 H -2.6542566983 2.8392009851 3.7572085589 H -3.7290826129 4.0847552843 3.0385667694 C -5.0380381327 1.7854924687 3.2732669606 H -5.6034078015 2.6943854744 3.4973416500 H -4.5463049001 1.4112009837 4.1756122768 H -5.6956495785 1.0219021771 2.8490003121 End Charge 2.0 End task SinglePoint Engine ADF basis core none type TZP End solvation solv name=methanol End title Zn xc libxc CAM-B3LYP End EndEngine C(2) 2 688.046290 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;52,60,64,68,46,48,44,57,51,50,43,56,37,38,39,40,41,42;1/E:2*(2,3,4);/CRV:2*5.3,6.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1,16.2,17.4,18-1;/rA:71ZnBrNNN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHBrNNN2N4OC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHH/rB:;s1;s1;s4;;s1;s2s3;s8;s9;s9;s11;s11;s13;s3s13;s4s15;s16;s17;s17;s17;s5s7;s6s21;s22;s22;s6;s25;s25;s25;s6;s29;s29;s29;s6;s33;s33;s33;;s1;s1;s39;;s1;s37s38;s43;s44;s44;s46;s46;s48;s38s48;s39s50;s51;s52;s52;s52;s40s42;s41s56;s57;s57;s41;s60;s60;s60;s41;s64;s64;s64;s41;s68;s68;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1489.74461000 12.88765900 1503.05077982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Zn Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H 1.12004767 0.38314146 -0.31796328 -0.22935686 -0.26727920 0.01622474 -0.58240394 -0.16889304 0.05998989 -0.03893975 0.12277209 -0.01974200 0.07820153 -0.03189821 0.09729451 0.11805664 0.22347026 -0.04446956 -0.04121843 -0.04878706 0.26375634 0.25393969 -0.02303950 -0.02053653 0.30705624 -0.02791274 -0.03012370 -0.04300601 0.30794398 -0.04125196 -0.02887540 -0.02875617 0.31660130 -0.02399456 -0.02498746 -0.02503715 0.38314146 -0.31796328 -0.22935686 -0.26727920 0.01622474 -0.58240394 -0.16889304 0.05998989 -0.03893975 0.12277209 -0.01974200 0.07820153 -0.03189821 0.09729451 0.11805664 0.22347026 -0.04446956 -0.04121843 -0.04878706 0.26375634 0.25393969 -0.02303950 -0.02053653 0.30705624 -0.02791274 -0.03012370 -0.04300601 0.30794398 -0.04125196 -0.02887540 -0.02875617 0.31660130 -0.02399456 -0.02498746 -0.02503715 0.70139446 0.13820191 -0.29235072 -0.18976322 -0.22572276 0.01041712 -0.63127842 -0.17791071 0.10488043 -0.00578222 0.12794802 0.03768244 0.07594178 0.01221877 0.16376481 0.14094991 0.17816694 -0.03656243 0.00555836 -0.02993368 0.36827097 0.20307808 0.01363989 0.02419328 0.23859417 0.00364845 -0.00874839 -0.04609042 0.23873855 -0.04189805 -0.00392755 -0.00017255 0.24357676 0.00385506 0.00299111 0.00312706 0.13820191 -0.29235072 -0.18976322 -0.22572276 0.01041712 -0.63127842 -0.17791071 0.10488043 -0.00578222 0.12794802 0.03768244 0.07594178 0.01221877 0.16376481 0.14094991 0.17816694 -0.03656243 0.00555836 -0.02993368 0.36827097 0.20307808 0.01363989 0.02419328 0.23859417 0.00364845 -0.00874839 -0.04609042 0.23873855 -0.04189805 -0.00392755 -0.00017255 0.24357676 0.00385506 0.00299111 0.00312706 0.71629967 0.06880601 -0.34966394 -0.18887936 -0.25738757 0.06671565 -0.62298581 -0.05602723 0.18903117 0.00919688 -0.04435930 0.14415570 -0.40802143 0.31002891 0.38811003 0.09673722 0.12092928 -0.05125909 0.01624607 0.00036946 0.36025613 0.21392681 0.02288658 0.01248896 0.24547389 0.00646857 -0.01469365 -0.05457302 0.24134533 -0.04918366 -0.00825705 -0.00193844 0.24287034 -0.00824707 -0.00113123 0.00241501 0.06880601 -0.34966393 -0.18887936 -0.25738757 0.06671565 -0.62298581 -0.05602723 0.18903116 0.00919689 -0.04435929 0.14415569 -0.40802143 0.31002891 0.38811003 0.09673721 0.12092928 -0.05125908 0.01624607 0.00036946 0.36025613 0.21392681 0.02288658 0.01248896 0.24547389 0.00646857 -0.01469365 -0.05457302 0.24134533 -0.04918366 -0.00825705 -0.00193844 0.24287034 -0.00824707 -0.00113123 0.00241501 -353.380991 487.070051 -133.499246 -583.885650 -5.757905 0.000000 -589.453735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Zn Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H Br N N N N O C C H C H C H C C C H H H C C H H C H H H C H H H C H H H 0.95229896 -0.10242093 -0.38982437 -0.23939362 -0.39638957 -0.42166713 -0.71353611 0.15283498 0.21248497 -0.12570062 0.25331713 -0.14333824 0.19916913 -0.12358982 0.21271525 0.23678123 0.37775090 -0.11133104 -0.10516017 -0.13292976 0.59031340 0.40310307 -0.07749721 -0.07475935 0.66972554 -0.12501198 -0.12282738 -0.05857067 0.67170791 -0.05339847 -0.12448639 -0.12713393 0.66429721 -0.11689517 -0.11702118 -0.11746709 -0.10242093 -0.38982437 -0.23939362 -0.39638957 -0.42166713 -0.71353611 0.15283498 0.21248497 -0.12570062 0.25331713 -0.14333824 0.19916913 -0.12358982 0.21271525 0.23678123 0.37775090 -0.11133104 -0.10516017 -0.13292976 0.59031340 0.40310307 -0.07749721 -0.07475935 0.66972554 -0.12501198 -0.12282738 -0.05857067 0.67170791 -0.05339847 -0.12448639 -0.12713393 0.66429721 -0.11689517 -0.11702118 -0.11746709 -0.00000000 0.00000000 2.54520350 2.545203 45.69548705 -61.96051918 -0.00000000 -19.67471968 0.00000000 -26.02076736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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21.5134 21.5525 21.7241 21.7855 22.0138 22.0364 22.1314 22.4404 22.4429 22.7270 23.0651 23.0975 23.3835 23.4760 23.5122 23.7582 24.1196 24.4437 24.5712 24.6226 25.0315 25.1156 25.1450 25.6064 25.7968 25.9380 26.0860 26.3694 26.5161 26.7700 26.9245 27.0397 27.3869 27.4508 27.5527 27.6301 27.7594 27.9933 28.0767 28.2186 28.3096 28.3466 28.4434 28.4516 28.6584 28.7853 28.8259 28.9821 29.1682 29.1737 29.3000 29.3626 29.5619 29.6942 29.7829 29.9564 29.9691 30.1397 30.1698 30.3600 30.4332 30.7307 30.7851 30.8462 31.0078 31.0462 31.1488 31.3799 31.5062 31.5800 31.7421 31.8051 31.8442 31.8757 31.9531 31.9689 32.1316 32.1995 32.2064 32.6084 32.7782 32.8378 32.9770 33.1006 33.3130 33.4727 33.4929 33.8311 33.9878 34.0810 34.1309 34.2085 34.2225 34.5094 34.5198 34.6143 34.7852 34.8688 34.9152 35.0887 35.4316 35.5593 35.7247 35.7975 35.9554 35.9712 36.1908 36.3512 36.3889 36.6766 36.7924 36.8827 37.0314 37.1426 37.1747 37.5520 37.7043 38.0948 38.1190 38.3459 38.4481 38.5962 38.7218 38.8002 39.0372 39.1016 39.3910 39.4264 39.5265 39.6507 39.8432 39.8941 40.0194 40.2265 40.2480 40.3578 40.5311 40.7075 40.9214 41.0306 41.0465 41.1564 41.4663 41.7482 41.7694 42.0319 42.0921 42.1675 42.2581 42.3603 42.4461 42.6147 42.8358 42.8495 42.9474 43.0141 43.1896 43.3408 43.5805 43.6850 43.8908 43.9735 44.0580 44.1698 44.3151 44.4561 44.6049 44.6454 44.9949 45.0004 45.1276 45.2190 45.7031 45.7403 46.0689 46.3958 46.7094 46.7235 47.0943 47.1304 47.3309 47.6992 47.9966 48.0234 48.2073 48.7175 48.8117 49.0595 49.2202 49.2793 49.4104 49.6741 49.9129 50.1727 50.1918 50.5108 50.5559 51.2097 51.3454 51.4805 51.7839 51.9341 52.3392 52.5105 52.7367 53.1945 53.2175 53.4166 53.7056 53.8917 54.0725 54.1471 54.6504 54.9955 55.1337 55.2107 55.5571 55.8121 55.8775 56.1093 56.1243 56.1258 56.3383 56.8107 56.8357 56.9820 57.0888 57.2640 57.3958 57.7740 57.9048 57.9283 58.1564 58.2979 58.5726 58.6717 58.8041 59.1229 59.1901 59.2890 59.4052 59.4845 59.6739 59.7105 59.8904 60.0175 60.2093 60.4524 60.6802 60.9308 60.9769 61.2478 61.2831 61.3426 61.7629 61.7834 61.9421 62.1767 62.2440 62.6037 62.6125 63.1795 63.4823 63.7897 63.9064 64.0930 64.2401 64.5901 64.6798 64.7069 64.9730 65.1666 65.6934 65.9779 66.0189 66.3491 67.0003 67.2584 67.3551 67.4203 67.4788 68.3314 68.5673 69.0958 69.1751 69.2440 69.3976 69.4102 69.4263 70.0181 70.2064 70.4133 70.4407 70.4811 70.5772 70.8675 70.9328 71.5031 71.5439 71.9493 72.1230 72.3700 72.4667 72.6282 72.7341 72.9566 73.0995 73.4426 73.5378 73.9026 73.9566 74.2105 74.3482 74.4288 74.5350 74.8202 75.1296 75.3271 75.4375 76.0533 76.2415 76.6685 77.2038 77.3754 77.4862 77.5511 77.9320 78.2145 78.2253 78.3733 78.9187 79.3183 79.5914 79.8603 80.2058 80.2505 80.6601 81.1457 81.2870 81.4252 81.4447 81.8085 81.9528 82.0497 82.3792 82.9468 83.4426 83.4668 83.6958 83.7603 83.9237 84.0184 84.1966 84.9114 85.2474 85.4006 85.5360 85.5578 85.9381 86.0446 86.8075 86.9606 87.1076 87.4104 87.5042 87.9847 88.2230 88.5317 88.5603 88.8459 89.2545 90.4949 90.5647 91.2309 91.9570 92.1585 92.3072 92.8011 93.1386 93.1573 93.2702 93.4994 93.5851 94.4134 95.4350 95.5190 96.1579 96.1865 97.2689 97.8348 98.6513 99.3358 99.5439 99.9185 99.9415 100.1466 100.7061 101.9032 102.0329 102.2560 102.5597 103.6104 104.0349 105.6480 106.1555 106.5164 107.3471 107.7753 107.8561 108.3783 108.5393 114.0395 114.2456 114.4855 114.5672 114.8682 115.1046 115.3312 115.5572 116.1916 116.2881 118.7316 118.8087 119.6926 119.7006 120.0200 120.3872 120.5049 121.7466 122.1500 122.4482 122.7479 123.2241 123.4305 123.4536 123.8390 125.8424 126.2963 126.3101 126.7048 126.9689 127.3915 127.5709 127.6806 127.9154 128.4168 128.5128 128.7181 128.9845 129.3176 129.5362 129.6423 130.8419 131.1984 132.4749 133.1443 133.9492 134.0936 135.1646 137.0006 138.1986 138.5758 138.7763 142.4595 142.6641 143.1696 143.2457 149.9074 150.0371 150.4205 150.4922 151.8780 152.0317 152.6554 152.8053 153.0375 153.3390 156.3326 157.5046 158.3139 159.7623 162.7098 165.9903 175.1998 176.1074 182.8785 183.2091 185.5353 187.1875 191.7662 191.9350 196.2993 198.3460 199.1418 203.3767 208.2920 210.6802 211.3980 212.4636 214.6395 214.9845 215.4655 215.4880 216.0198 216.3740 217.5159 217.8898 218.5148 218.9293 222.1303 223.5517 224.7736 227.9967 228.5066 229.3414 229.9843 232.7861 236.2590 237.1926 250.8939 251.4018 255.7664 257.7654 258.9172 260.2137 262.0072 262.2786 266.0907 267.5034 272.0224 272.0784 286.1067 287.8409 302.2123 302.6420 312.5630 412.5255 413.7460 450.1980 454.2913 573.6995 574.1427 575.5848 576.0785 576.3311 576.4760 582.1208 582.2150 586.9546 588.5288 1159.3388 1470.5312 1488.4692 1498.1703 1501.3145 1534.3652 1535.5123 1536.6278 1538.6896 1550.0563 1551.6117 1551.7406 1552.4312 1553.6890 1554.2378 1570.9838 1571.5247 1580.4743 1584.2007 1605.0816 1605.1927 1608.2587 1612.1271 1641.5982 1645.6868 1945.9963 1950.3602 1971.3257 1972.9554 1991.0748 1991.8904 2036.8981 2043.5156 2266.7977 2267.4045 2288.0696 2632.7193 2634.0320 2643.7324 2647.0311 2657.2765 2658.4781 3547.6041 3560.4581 16916.6946 16919.6620 17073.7001