AMS Ligands 2023.104 r115785 2023-10-06 2024-05-04T02:24:17.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 532.015586 AuxInfo=1/0/N:23,12,31,35,17,19,15,28,22,21,14,27,2,4,5,6,7,3;41,45,39,40;50,54,48,49;1/E:(2,3,4);2*(1,2);/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1,16.2,17.4,18-1;2*3-1,4.3;/rA:56ZnBrONNN2N4HHHHCHC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHOS3CHHHCHHOS3CHHHCHH/rB:;s1;s1;s1;s5;;;;;;s7s9s10;s12;s2s4;s14;s15;s15;s17;s17;s19;s4s19;s5s21;s22;s23;s23;s23;s3s6;s7s27;s28;s28;s7;s31;s31;s31;s7;s35;s35;s35;s1;s39;s40;s41;s41;s41;s8s40;s45;s45;s1;s48;s49;s50;s50;s50;s11s49;s54;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 46.70000 3.04000 1 3 1407.94928152 3505.30846381 DMSO DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile adf.14.xyz Charge +2 End Task GeometryOptimization Properties NormalModes yes End Engine ADF Title Ligands basis type TZP core none end XC GGA BP86 Dispersion Grimme4 End Solvation Solv name=dmso End EndEngine 63.92914600 78.91833700 15.99491400 14.00307400 14.00307400 14.00307400 14.00307400 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 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 15.99491400 31.97207000 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 15.99491400 31.97207000 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 Zn Br O N N N N H H H H C H 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 O S C H H H C H H O S C H H H C H H NOSYM 2 SCF CONVERGED 532.015586 AuxInfo=1/0/N:23,12,31,35,17,19,15,28,22,21,14,27,2,4,5,6,7,3;41,45,39,40;50,54,48,49;1/E:(2,3,4);2*(1,2);/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1,16.2,17.4,18-1;2*3-1,4.3;/rA:56ZnBrONNN2N4HHHHCHC3C3HC3HC3HC3C3CHHHC3CHHCHHHCHHHOS3CHHHCHHOS3CHHHCHH/rB:;s1;s1;s1;s5;;;;;;s7s9s10;s12;s2s4;s14;s15;s15;s17;s17;s19;s4s19;s5s21;s22;s23;s23;s23;s3s6;s7s27;s28;s28;s7;s31;s31;s31;s7;s35;s35;s35;s1;s39;s40;s41;s41;s41;s8s40;s45;s45;s1;s48;s49;s50;s50;s50;s11s49;s54;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 11.858471 10790.04337800 62.57823300 10897.09257603 29.29788586 33.69169751 12.44117775 23.51645040 32.78165360 38.80247460 44.73331809 48.25470917 50.86784572 60.42991075 78.63247721 83.40093729 91.24516177 97.40541097 112.05705120 114.03441893 125.09243141 128.53731486 152.73308609 156.22283313 157.89281734 163.70004891 172.86848683 180.55366279 193.99681097 204.99523380 205.83237285 215.21281180 220.65034192 230.79461999 242.65973482 264.95259693 274.14034712 275.87584689 285.00165801 289.59451211 295.50873571 308.77792646 321.00406137 326.89175927 337.36504613 348.29734778 361.29534425 375.88276435 407.34344354 411.97084147 425.40411571 432.02173717 442.17925812 450.68997035 484.38724444 498.42179413 527.90288113 607.59260113 633.26741054 634.60720837 638.38500025 644.95619509 666.81715494 675.47837734 697.49596570 714.76117634 728.74900961 773.34288119 775.01707688 815.78457873 871.99985937 882.14189006 882.39394766 884.88254405 886.43215478 897.54471842 899.78349945 914.12834102 921.42688689 940.06889245 953.83084237 956.87697167 963.78813686 969.96920607 973.14230000 986.83151270 1006.25542647 1007.61873216 1009.92561643 1011.11413699 1039.34096033 1061.11699344 1083.77876360 1094.72504781 1100.83475935 1107.70440502 1143.49030514 1172.83753220 1176.58625137 1216.65892237 1247.44814165 1270.78914706 1273.03936378 1273.56563492 1290.27138757 1292.29093802 1294.02133918 1300.67932783 1314.72655765 1342.26881306 1364.89243488 1379.76250921 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