AMS 2023.101 r111868 2023-03-31 2023-06-15T06:01:34.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 668.282417 AuxInfo=1/1/N:56,60,40,50,3,4,12,13,76,41,49,70,69,23,29,32,35,68,67,20,26,38,47,66,65,2,11,75,64,1;80;81/E:(1,2)(3,4)(5,6,7,8)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27);;/CRV:12.3,13.3,18.3,19.3,24.3,25.3;;/rA:81P4CCCHHHHHHCCCHHHHHHCHHCHHCHHCHHCHHCHHCHCCHHHHHCHCCHHHHHCHHHCHHHOC3C3C3C3C3C3HHHHOCHHHAuCl/rB:s1;s2;s2;s4;s4;s4;s3;s3;s3;s1;s11;s11;s13;s13;s13;s12;s12;s12;s2;s20;s20;s20;s23;s23;s11;s26;s26;s26;s29;s29;s23;s32;s32;s29;s35;s35;s32;s38;s38;s38;s41;s41;s40;s40;s40;s35;s47;s47;s47;s50;s50;s50;s49;s49;s41;s56;s56;s56;s49;s60;s60;s60;s1;s64;s65;s65;s66;s67;s68s69;s67;s68;s69;s70;s66;s75;s76;s76;s76;s1;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1652.81374205 4603.54349623 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System Atoms P 0.0969019663 0.8113238245 1.1915185027 C 0.3113777319 2.6834729566 1.2523357186 C -0.1350922416 3.3015576836 2.5821877066 C -0.6427988307 3.1748899151 0.1587587868 H -1.6740821624 2.9738430235 0.4428106426 H -0.5276771043 4.2472691223 0.0121148268 H -0.4522084189 2.6702688364 -0.7882694347 H 0.6120324877 3.1789430671 3.3590106676 H -1.0733649336 2.8709281891 2.9208739815 H -0.2907423391 4.3692327711 2.4354344079 C 1.2582855125 -0.1066060650 2.3668692591 C 1.5055414351 0.6567433810 3.6690685304 C 2.5722032998 -0.3453428509 1.6294859922 H 3.1086743657 0.5865910442 1.4723174284 H 3.2088773514 -1.0129403826 2.2073857079 H 2.3921364649 -0.7984464050 0.6547928830 H 2.0383821639 0.0146197608 4.3693763842 H 0.5621694052 0.9475585003 4.1260166844 H 2.1135222137 1.5416803078 3.5048579594 C 1.7518681261 3.1254924710 0.9612282522 H 2.4148938452 2.7142366659 1.7252076883 H 1.7881786700 4.2144287251 1.0647385601 C 2.3030401249 2.7573401809 -0.4143363211 H 2.1819382653 1.6840900098 -0.5888802093 H 1.7392646360 3.2784802283 -1.1877946233 C 0.6012523926 -1.4465244538 2.7528244547 H -0.2783986165 -1.2379067066 3.3646045900 H 1.3088815692 -1.9894360586 3.3865944289 C 0.1800786618 -2.3633103260 1.6081041177 H -0.4888907229 -1.8203140084 0.9337617221 H 1.0517890535 -2.6746118293 1.0292219048 C 3.7832405082 3.1201161147 -0.5306149725 H 3.9169840363 4.1822675798 -0.3108439458 H 4.3400577907 2.5573979288 0.2230237582 C -0.5391785953 -3.6012793471 2.1407132345 H 0.0999154502 -4.0724846772 2.8920561256 H -1.4640614152 -3.2934576001 2.6347634466 C 4.3788709783 2.8143867330 -1.9129530375 H 3.9919952742 1.8445007217 -2.2469133359 C 5.9010665545 2.7183015855 -1.8082773469 C 3.9656328113 3.8797808530 -2.9363907233 H 2.9018642652 4.0951952693 -2.8185862920 H 4.5141019774 4.8026781171 -2.7311336700 H 6.3442855173 2.4967137606 -2.7752313024 H 6.1867374174 1.9262518208 -1.1190894498 H 6.3151063334 3.6572941053 -1.4454741878 C -0.8741378031 -4.6457909848 1.0675643579 H 0.0456654774 -4.8902986968 0.5224161469 C -1.8964877357 -4.1004243741 0.0632143634 C -1.3853333057 -5.9155864952 1.7495524083 H -2.3432359998 -5.7262214464 2.2293089988 H -1.5082930895 -6.7218825541 1.0324084141 H -0.6798556699 -6.2471853909 2.5086261800 H -2.7985005478 -3.7966286555 0.6009408440 H -1.4827045470 -3.2091568523 -0.4148239481 C 4.2052302325 3.4576794343 -4.3822057177 H 5.2621813317 3.2961715272 -4.5784707278 H 3.6702356261 2.5355432479 -4.6017301594 H 3.8497399266 4.2287081695 -5.0629366274 C -2.2665407463 -5.0931086711 -1.0345933656 H -2.8333135335 -5.9312575384 -0.6382608279 H -2.8744603318 -4.6022058160 -1.7916365728 H -1.3700043696 -5.4747151751 -1.5193757307 O -1.3038149933 0.7567801655 1.9916622054 C -2.3773920305 -0.0966676474 1.8004665464 C -3.0217990791 -0.2013079122 0.5589474853 C -2.8791996067 -0.7700230572 2.9008035013 C -4.1248529728 -1.0370462938 0.4453727095 C -3.9912381873 -1.5868839135 2.7789570904 C -4.5993321857 -1.7306487791 1.5469967526 H -2.3975877765 -0.6378618726 3.8571173673 H -4.6184828125 -1.1519185766 -0.5053287018 H -4.3707202469 -2.1080239447 3.6431780106 H -5.4557807858 -2.3768521382 1.4337309019 O -2.5138989722 0.5657747758 -0.4499439253 C -3.2108216155 0.6060064245 -1.6803032374 H -3.1757548911 -0.3611651930 -2.1876642764 H -4.2467056486 0.9206414016 -1.5324838039 H -2.6847673612 1.3378146070 -2.2900259586 Au 0.0972264844 -0.0401299680 -0.9079609572 Cl 0.0721167173 -0.9167732466 -3.0609561787 End End Task GeometryOptimization GeometryOptimization CalcPropertiesOnlyIfConverged Yes End UseSymmetry False Properties PESPointCharacter Yes End Engine ADF Basis Type TZ2P Core Small End XC GGA BP86 dispersion Grimme3 BJDAMP End Relativity Level Scalar End NumericalQuality Good Solvation Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR LAST End EndEngine 30.97376100 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 15.99491400 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 15.99491400 12.00000000 1.00782500 1.00782500 1.00782500 196.96655100 34.96885200 P C C C H H H H H H C C C H H H H H H C H H C H H C H H C H H C H H C H H C H C C H H H H H C H C C H H H H H C H H H C H H H O C C C C C C H H H H O C H H H Au Cl NOSYM 0 SCF CONVERGED 668.282417 AuxInfo=1/1/N:56,60,40,50,3,4,12,13,76,41,49,70,69,23,29,32,35,68,67,20,26,38,47,66,65,2,11,75,64,1;80;81/E:(1,2)(3,4)(5,6,7,8)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27);;/CRV:12.3,13.3,18.3,19.3,24.3,25.3;;/rA:81P4CCCHHHHHHCCCHHHHHHCHHCHHCHHCHHCHHCHHCHCCHHHHHCHCCHHHHHCHHHCHHHOC3C3C3C3C3C3HHHHOCHHHAuCl/rB:s1;s2;s2;s4;s4;s4;s3;s3;s3;s1;s11;s11;s13;s13;s13;s12;s12;s12;s2;s20;s20;s20;s23;s23;s11;s26;s26;s26;s29;s29;s23;s32;s32;s29;s35;s35;s32;s38;s38;s38;s41;s41;s40;s40;s40;s35;s47;s47;s47;s50;s50;s50;s49;s49;s41;s56;s56;s56;s49;s60;s60;s60;s1;s64;s65;s65;s66;s67;s68s69;s67;s68;s69;s70;s66;s75;s76;s76;s76;s1;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.002884 27197.96884200 526.53149200 28612.71830297 18.05020909 28.47767930 P C C C H H H H H H C C C H H H H H H C H H C H H C H H C H H C H H C H H C H C C H H H H H C H C C H H H H H C H H H C H H H O C C C C C C H H H H O C H H H Au Cl -0.00065921 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -16.50312853 -449.073215 0 GEOMETRY CONVERGED 0.00000000025881 0.00006494812555 0.00020891073797 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 P C C C H H H H H H C C C H H H H H H C H H C H H C H H C H H C H H C H H C H C C H H H H H C H C C H H H H H C H H H C H H H O C C C C C C H H H H O C H H H Au Cl 1.3730 -0.2489 0.5563 0.5584 -0.1893 -0.2240 -0.1881 -0.1811 -0.1975 -0.2097 -0.2489 0.5660 0.5566 -0.1657 -0.2156 -0.1948 -0.2195 -0.1940 -0.1954 0.3658 -0.1725 -0.1906 0.3762 -0.0934 -0.1795 0.3726 -0.1502 -0.1900 0.3853 -0.0552 -0.2144 0.3816 -0.1828 -0.1853 0.3739 -0.1987 -0.1630 0.1860 -0.1450 0.5041 0.3754 -0.1422 -0.1737 -0.2061 -0.1997 -0.1851 0.1621 -0.1599 0.3951 0.5015 -0.1886 -0.2054 -0.2049 -0.1385 -0.0971 0.4763 -0.1764 -0.1759 -0.2000 0.4757 -0.1954 -0.1995 -0.1923 -0.6627 0.3593 0.4246 0.1626 0.1202 0.1473 0.1322 -0.1952 -0.1629 -0.1892 -0.1855 -0.5866 0.8550 -0.1351 -0.1811 -0.2084 -0.0273 -0.5753 3.2877 1.3760 0.9779 0.9800 1.0964 1.1328 1.0902 1.0842 1.1048 1.1185 1.3732 0.9723 0.9876 1.0685 1.1240 1.0960 1.1282 1.1029 1.0980 1.1313 1.0810 1.1049 1.1350 0.9907 1.0895 1.1242 1.0576 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