ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Mar30-2017 09:54:47 Nodes: 3 Procs: 24 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.18000 0.50000 0.80000 12.40000 conjugate-gradient 1000 1.0E-08 0.00000 t21.U ADF 2016 Mar30-2017 09:54:32 1 1 t21.O ADF 2016 Mar30-2017 09:54:41 1 1 Oxygen TZP t21.H ADF 2016 Mar30-2017 09:54:29 1 1 Hydrogen TZP t21.N ADF 2016 Mar30-2017 09:54:40 1 1 Nitrogen TZP 1 1 -3.86199194 0.22570172 0.00010000 F 0.05377062 0.00006667 F 0.22570172 0.05377062 0.24323876 0.01000000 F 0.06593102 0.00666667 F Cartesian 426.0363099999999 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0.06966118 0.02122604 0.08025993 0.01000000 F 0.02032315 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 5 5 -3.94332455 0.02557726 0.00010000 F 0.00718743 0.00006667 F 0.02557726 0.00718743 0.16264951 0.01000000 F 0.03639004 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 6 6 -3.94219203 0.05554339 0.00010000 F 0.01252115 0.00006667 F 0.05554339 0.01252115 0.10913110 0.01000000 F 0.02103669 0.00666667 F Cartesian 426.0363099999999 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0.00644104 0.00149836 0.08760231 0.01000000 F 0.02320534 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 10 10 -3.94663303 0.00291521 0.00010000 F 0.00128802 0.00006667 F 0.00291521 0.00128802 0.13905606 0.01000000 F 0.03253363 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 11 11 -3.94685533 0.00687810 0.00010000 F 0.00162841 0.00006667 F 0.00687810 0.00162841 0.05700023 0.01000000 F 0.01608205 0.00666667 F Cartesian 426.0363099999999 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0.00006667 F 0.00229290 0.00058162 0.02344362 0.01000000 F 0.00572487 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 15 15 -3.94746343 0.00200660 0.00010000 F 0.00048406 0.00006667 F 0.00200660 0.00048406 0.01520162 0.01000000 F 0.00370383 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 16 16 -3.94747182 0.00129098 0.00010000 F 0.00027713 0.00006667 F 0.00129098 0.00027713 0.00449001 0.01000000 T 0.00098594 0.00666667 T Cartesian 426.0363099999999 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0.00006667 F 0.00018659 0.00007349 0.00826891 0.01000000 T 0.00177157 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 20 20 -3.94694042 0.00043524 0.00010000 F 0.00014631 0.00006667 F 0.00043524 0.00014631 0.00341906 0.01000000 T 0.00068095 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 21 21 -3.94720930 0.00024669 0.00010000 F 0.00010252 0.00006667 F 0.00024669 0.00010252 0.00394756 0.01000000 T 0.00082174 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 22 22 -3.94694583 0.00031590 0.00010000 F 0.00013313 0.00006667 F 0.00031590 0.00013313 0.07203561 0.01000000 F 0.01386471 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 23 23 -3.94713493 0.00174652 0.00010000 F 0.00069043 0.00006667 F 0.00174652 0.00069043 0.05698499 0.01000000 F 0.01119539 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 24 24 -3.94738755 0.00063555 0.00010000 F 0.00021744 0.00006667 F 0.00063555 0.00021744 0.00976591 0.01000000 T 0.00221346 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 25 25 -3.94748708 0.00043151 0.00010000 F 0.00013672 0.00006667 F 0.00043151 0.00013672 0.00491071 0.01000000 T 0.00107247 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 26 26 -3.94748810 0.00035186 0.00010000 F 0.00009828 0.00006667 F 0.00035186 0.00009828 0.01440499 0.01000000 F 0.00332913 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 27 27 -3.94742767 0.00066006 0.00010000 F 0.00024962 0.00006667 F 0.00066006 0.00024962 0.02351979 0.01000000 F 0.00436210 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 28 28 -3.94725500 0.00052240 0.00010000 F 0.00017382 0.00006667 F 0.00052240 0.00017382 0.00807581 0.01000000 T 0.00166504 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 29 29 -3.94747265 0.00030604 0.00010000 F 0.00012736 0.00006667 F 0.00030604 0.00012736 0.00672507 0.01000000 T 0.00144091 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 30 30 -3.94721325 0.00033898 0.00010000 F 0.00015111 0.00006667 F 0.00033898 0.00015111 0.01533053 0.01000000 F 0.00377284 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 31 31 -3.94719975 0.00079032 0.00010000 F 0.00024520 0.00006667 F 0.00079032 0.00024520 0.00955718 0.01000000 T 0.00270499 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 32 32 -3.94720017 0.00029683 0.00010000 F 0.00012440 0.00006667 F 0.00029683 0.00012440 0.01144361 0.01000000 F 0.00243024 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 33 33 -3.94720197 0.00053317 0.00010000 F 0.00017392 0.00006667 F 0.00053317 0.00017392 0.00354032 0.01000000 T 0.00093561 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 34 34 -3.94694020 0.00044694 0.00010000 F 0.00017625 0.00006667 F 0.00044694 0.00017625 0.00272779 0.01000000 T 0.00078350 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 35 35 -3.94693601 0.00035862 0.00010000 F 0.00015055 0.00006667 F 0.00035862 0.00015055 0.00244850 0.01000000 T 0.00079504 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 36 36 -3.94693375 0.00026105 0.00010000 F 0.00010098 0.00006667 F 0.00026105 0.00010098 0.00329158 0.01000000 T 0.00074573 0.00666667 T Cartesian 426.0363099999999 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0.00006667 F 0.00022781 0.00007749 0.00234024 0.01000000 T 0.00070017 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 45 45 -3.94692719 0.00021515 0.00010000 F 0.00007201 0.00006667 F 0.00021515 0.00007201 0.00439565 0.01000000 T 0.00124346 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 46 46 -3.94692661 0.00024996 0.00010000 F 0.00007066 0.00006667 F 0.00024996 0.00007066 0.00749054 0.01000000 T 0.00206931 0.00666667 T Cartesian 426.0363099999999 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0.00006667 F 0.00020869 0.00007075 0.00322618 0.01000000 T 0.00088394 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 50 50 -3.94692136 0.00016163 0.00010000 F 0.00006070 0.00006667 T 0.00016163 0.00006070 0.00657341 0.01000000 T 0.00201915 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 51 51 -3.94692277 0.00012759 0.00010000 F 0.00005634 0.00006667 T 0.00012759 0.00005634 0.28919437 0.01000000 F 0.08377801 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 52 52 -3.94691660 0.00679906 0.00010000 F 0.00221461 0.00006667 F 0.00679906 0.00221461 0.27857924 0.01000000 F 0.07989390 0.00666667 F Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 53 53 -3.94689484 0.00059405 0.00010000 F 0.00019746 0.00006667 F 0.00059405 0.00019746 0.01368700 0.01000000 F 0.00318907 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 54 54 -3.94690677 0.00043934 0.00010000 F 0.00010461 0.00006667 F 0.00043934 0.00010461 0.02382977 0.01000000 F 0.00466556 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 55 55 -3.94692212 0.00047759 0.00010000 F 0.00015439 0.00006667 F 0.00047759 0.00015439 0.02200385 0.01000000 F 0.00460537 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 56 56 -3.94691451 0.00035941 0.00010000 F 0.00009870 0.00006667 F 0.00035941 0.00009870 0.00698808 0.01000000 T 0.00138367 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 57 57 -3.94691782 0.00010386 0.00010000 F 0.00004517 0.00006667 T 0.00010386 0.00004517 0.00385196 0.01000000 T 0.00101375 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 58 58 -3.94692100 0.00014527 0.00010000 F 0.00004700 0.00006667 T 0.00014527 0.00004700 0.00963993 0.01000000 T 0.00239959 0.00666667 T Cartesian 426.0363099999999 AuxInfo=1/0/N:6,2,4,7;5,10,12,13;16;14;8;9;1/E:2*(2,3,4);;;;;/CRV:2-1,3-1,4.1;2.1,3-1,4-1;;;;;/rA:17UOHONNO1O1O1O1HOOO3HO3H/rB:s1;;s1;;s2s4;s6;s1;s1;s5;;s1s5;s1s5;s1s11;s14;s1s3;s16;/rC:;;;;;;;;;;;;;;;;; 59 59 -3.94690004 0.00040868 0.00010000 F 0.00013099 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17.62 17.43 8.56 8.49 8.12 8.05 6.14 3.68 3.66 3.19 3.16 1.92 1.85 1.85 1.84 1.83 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 P:y P:y P:x P:x P:x P:x F:y P:z P:z P:y P:y F:z P:y P:z P:z P:y -9.164 -9.164 -9.164 -9.164 -9.164 -9.164 -3.453 -9.164 -9.164 -9.164 -9.164 -3.453 -9.164 -9.164 -9.164 -9.164 1.33 1.33 1.33 1.33 1.33 1.33 0.43 1.33 1.33 1.33 1.33 0.43 1.33 1.33 1.33 1.33 7 4 9 3 8 2 1 7 4 9 3 1 8 8 2 2 O O O O O O U O O O O U O O O O -5.133 0.00 96 A 67.01 22.58 3.70 2.09 1.40 2 2 2 2 2 F:x F:xyz F:z F:z2y F:z2x -3.453 -3.453 -3.453 -3.453 -3.453 0.43 0.43 0.43 0.43 0.43 1 1 1 1 1 U U U U U -4.994 0.00 97 A 34.99 25.05 15.95 10.79 5.83 3.69 2 2 2 2 2 2 F:z F:z2y F:y F:z2x F:x F:z3 -3.453 -3.453 -3.453 -3.453 -3.453 -3.453 0.43 0.43 0.43 0.43 0.43 0.43 1 1 1 1 1 1 U U U U U U -4.962 0.00 98 A 32.86 25.34 19.93 8.85 6.61 3.21 2 2 2 2 2 2 F:xyz F:z2x F:x F:z3 F:y F:z2y -3.453 -3.453 -3.453 -3.453 -3.453 -3.453 0.43 0.43 0.43 0.43 0.43 0.43 1 1 1 1 1 1 U U U U U U -4.464 0.00 99 A 59.50 16.65 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-9.164 -7.219 -7.219 -9.164 -9.164 -9.164 -9.164 -9.164 -9.164 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 16 17 7 4 8 9 2 3 16 17 7 4 8 9 2 3 N N O O O O O O N N O O O O O O -3.123 0.00 102 A 37.53 15.42 9.68 9.68 6.70 3.49 3.32 2.93 1.88 1.88 1.73 1.22 2 2 1 1 2 2 2 3 1 1 2 3 F:z3 F:z P:y P:y F:z2y F:xyz F:z2x F:z3 P:z P:z F:x F:z -3.453 -3.453 -9.164 -9.164 -3.453 -3.453 -3.453 8.056 -9.164 -9.164 -3.453 8.056 0.43 0.43 1.33 1.33 0.43 0.43 0.43 0.00 1.33 1.33 0.43 0.00 1 1 5 6 1 1 1 1 6 5 1 1 U U O O U U U U O O U U -3.102 0.00 103 A 25.93 16.49 10.99 10.99 10.06 9.69 4.15 2.26 2.00 1.28 2 2 1 1 2 2 2 2 3 3 F:z2x F:xyz P:x P:x F:z3 F:z F:z2y F:y F:z2x F:xyz -3.453 -3.453 -9.164 -9.164 -3.453 -3.453 -3.453 -3.453 8.056 8.056 0.43 0.43 1.33 1.33 0.43 0.43 0.43 0.43 0.00 0.00 1 1 6 5 1 1 1 1 1 1 U U O O U U U U U U -1.013 0.00 104 A 22.70 21.68 6.79 5.67 5.66 5.62 5.61 2.73 2.72 2.42 1.56 1.56 1.53 1.53 1.48 1.25 1.25 -1.23 -1.23 7 8 4 1 1 1 1 2 2 4 2 2 2 2 5 2 2 3 3 S S D:x2-y2 S S S S S S D:yz S S S S D:z2 S S S S -4.360 0.590 -2.478 -6.626 -6.626 -6.626 -6.626 -18.728 -18.728 -2.478 2.536 2.536 2.536 2.536 1.448 -24.111 -24.111 21.444 21.444 2.00 0.00 0.20 1.00 1.00 1.00 1.00 2.00 2.00 0.20 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1 1 1 13 15 12 14 17 16 1 13 15 14 12 1 11 10 11 10 U U U H H H H N N U H H H H U O O O O -0.153 0.00 105 A 14.92 14.89 14.69 14.65 10.29 10.27 10.10 10.08 -9.02 1.67 1.67 1 1 1 1 2 2 2 2 6 1 1 S S S S S S S S P:y P:y P:y -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 -0.797 -9.164 -9.164 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 13 15 12 14 13 15 12 14 1 11 10 H H H H H H H H U O O 0.187 0.00 106 A 21.73 18.10 18.09 7.54 6.97 6.89 4.00 3.93 3.93 1.65 1.64 1.45 1.39 -1.23 1.17 1.17 2 1 1 2 2 5 2 1 1 2 2 2 5 7 1 1 F:z2y P:z P:z F:z3 F:z2x P:z F:xyz P:y P:y S S F:z P:y P:z P:x P:x -3.453 -9.164 -9.164 -3.453 -3.453 -23.384 -3.453 -9.164 -9.164 -24.111 -24.111 -3.453 -23.384 15.964 -9.164 -9.164 0.43 1.33 1.33 0.43 0.43 2.00 0.43 1.33 1.33 2.00 2.00 0.43 2.00 0.00 1.33 1.33 1 5 6 1 1 1 1 6 5 6 5 1 1 1 5 6 U O O U U U U O O O O U U U O O -98.9181 131.3799 -45.4232 -93.6031 -0.8365 -107.4011