AMS Zn complexes 2023.104 r115785 2023-10-06 2024-04-19T16:11:24.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 459.983694 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;38,37,39;41,40,42;1/E:(2,3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15-1,16.2,17.4,18.1;2*1.2,2.1,3.1;/rA:42ZnBrN2NN2N4O1C3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHN2C2O1N2C2O1/rB:;;s1;s4;;;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;s37;s38;s1;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile zn-l-2nco.xyz Charge 0 End Task GeometryOptimization Properties NormalModes yes End Engine ADF Title Zn complexes basis type TZP core none end XC GGA BP86 Dispersion Grimme4 End EndEngine 63.92914600 78.91833700 14.00307400 14.00307400 14.00307400 14.00307400 15.99491400 12.00000000 12.00000000 1.00782500 12.00000000 1.00782500 12.00000000 1.00782500 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 14.00307400 12.00000000 15.99491400 14.00307400 12.00000000 15.99491400 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 N C O N C O NOSYM 0 SCF CONVERGED 459.983694 AuxInfo=1/0/N:17,25,29,33,11,13,9,22,16,15,8,21,2,3,4,5,6,7;38,37,39;41,40,42;1/E:(2,3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15-1,16.2,17.4,18.1;2*1.2,2.1,3.1;/rA:42ZnBrN2NN2N4O1C3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHCHHHN2C2O1N2C2O1/rB:;;s1;s4;;;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;s37;s38;s1;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.243124 2034.35872000 27.84002500 2088.58220100 18.36281798 24.89830517 31.19983334 38.56463029 40.68823854 49.04120806 51.48539902 55.60579080 75.75444888 85.82978505 97.34772073 104.38251759 109.56942746 117.45693015 120.78254064 137.04005645 144.87276814 158.28555259 160.43005467 182.90094414 196.35446329 215.55345532 241.07399978 246.70685462 283.75597018 294.57659954 296.30611442 308.30721419 332.15169883 348.95045926 351.18990772 356.50001276 369.28290735 398.56710329 422.58159960 426.55618644 434.52770225 442.55375493 492.35719523 506.59330960 518.28288106 593.76365122 595.93780910 607.00984100 617.04610132 621.11847193 630.90499110 638.09853744 688.86992822 702.60101135 718.60984945 743.89442081 775.03228498 801.64650545 858.21509857 869.11320997 891.82635589 941.73162718 950.54836494 963.94755015 964.12312182 977.58809294 1001.76726563 1010.73827442 1038.18145615 1065.09369796 1081.35039559 1098.51998946 1100.66290540 1110.99614332 1143.16150155 1167.44169527 1183.91837625 1217.52126605 1249.41227899 1278.37137627 1291.91960290 1294.91619102 1305.72454815 1318.37858305 1319.61315300 1328.05703525 1341.12209998 1363.54963204 1386.31399096 1398.00746336 1405.50046806 1418.22528433 1421.49293553 1423.33190563 1431.41160930 1444.03499187 1447.45267559 1453.13289963 1458.75172166 1469.56118824 1488.28843970 1533.70430293 1559.60988188 1581.12847040 1597.15877793 2196.29984449 2226.53346118 2956.64724518 2970.08962761 2975.39477825 2986.93649577 2996.54780678 3013.18143658 3051.19262157 3071.37112970 3075.83798624 3076.28096006 3078.21088226 3079.71414270 3083.25266848 3086.95330009 3105.38923071 3131.71512068 3142.57023992 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 N C O N C O -0.05429210 0.01167574 -0.00270237 0.15453690 -0.07827253 0.00339986 -0.00815443 -0.00692284 -0.00922251 -0.06535077 0.02158558 -0.01215194 -0.04951378 0.01381398 -0.00981367 0.11058323 -0.04893818 0.02267515 -0.09802154 0.02560544 -0.01930404 0.01255196 -0.01392656 -0.00622049 -0.05413038 0.01937886 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