Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1546 RIJ-COSX (HFX calculated with COS-X)) on IntName Delta8_THC_Ag_Iso2_13 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2519.3018464747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.916e-06 Time for diagonalization 0.156 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.303 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1546 RIJ-COSX (HFX calculated with COS-X)) on IntName Delta8_THC_Ag_Iso2_13 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2514.4892281982 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.177e-06 Time for diagonalization 1.313 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 1.643 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3 Opt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 5120 pal nprocs 16 chelpg grid 0.1 rmax 3.0 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 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AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 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AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1;54/E:(3,4);/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCCCC3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1115.695399619180 -1115.699060762203 -1115.700440734035 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55.2936 55.4632 55.6296 55.6563 56.2403 56.2739 56.4118 56.6069 56.8919 57.1767 57.4016 57.5744 57.8365 58.0412 58.4008 58.6292 58.7166 58.7270 58.9238 59.3291 59.5828 59.6327 59.8649 60.2161 60.4383 60.4699 60.8870 61.1144 61.4423 61.5518 61.7027 61.8279 62.1558 62.3266 62.3562 62.7058 63.2193 63.3479 63.4809 63.8150 63.9538 64.1746 64.6070 64.8162 64.9797 65.2939 65.4745 65.7981 66.4011 66.6995 66.9404 67.1370 67.2766 67.3979 67.7949 67.9070 68.0939 68.4500 68.7080 68.9526 69.1424 69.2780 69.4719 69.6253 69.8752 69.9789 70.0731 70.3177 70.4564 70.5537 70.6739 71.0337 71.2265 71.3101 71.5303 71.6333 71.8707 72.0099 72.3823 72.4389 72.7622 73.0385 73.2461 73.3724 73.5821 73.8607 74.0912 74.2417 74.2808 74.4372 74.6790 74.9768 75.0620 75.3094 75.4222 75.6172 75.8153 75.8453 76.0471 76.0861 76.1939 76.4276 76.5650 76.5945 76.8562 76.9841 77.0421 77.1789 77.2662 77.3963 77.5217 77.6366 77.8028 77.9559 78.1332 78.2745 78.4105 78.5934 78.7536 78.9896 79.0382 79.1699 79.3300 79.4441 79.5700 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96.2595 96.3095 96.5125 96.6370 96.7242 96.8922 96.9040 97.0652 97.1195 97.3765 97.4171 97.5551 97.7215 97.7913 98.1483 98.2072 98.3012 98.4021 98.5587 98.6231 98.6876 99.0194 99.0470 99.3556 99.4816 99.5581 99.5765 99.7915 100.0240 100.1138 100.2235 100.5236 100.6608 100.8070 101.1208 101.1836 101.2700 101.4760 101.5603 101.7289 101.8714 101.9095 102.1795 102.3929 102.5314 102.8072 103.0071 103.2314 103.3052 103.4183 103.5832 103.6424 103.8996 103.9547 104.0282 104.2982 104.4754 104.7254 104.7607 105.0710 105.1277 105.1458 105.3698 105.5100 105.6721 105.7950 105.9470 106.1519 106.2604 106.3740 106.6106 106.7283 106.7900 106.9800 107.0254 107.1712 107.3544 107.6960 107.7926 107.8742 108.0200 108.0769 108.3213 108.4075 108.5115 108.6995 108.8773 108.9626 109.0043 109.1857 109.2497 109.5270 109.5510 109.8181 109.8584 109.9307 110.0739 110.2523 110.3734 110.5718 110.6979 110.7911 111.0912 111.1649 111.2968 111.4679 111.5778 111.6270 111.8039 111.8868 112.0767 112.2472 112.3251 112.4539 112.5516 112.7848 112.7967 112.9481 112.9800 113.2382 113.3588 113.4811 113.6361 113.6993 113.8356 113.8563 114.0664 114.2760 114.3536 114.4777 114.5525 114.6985 114.8099 114.8865 115.1103 115.1857 115.2573 115.5236 115.6629 115.7333 115.7722 116.0695 116.1275 116.3314 116.4933 116.6435 116.7337 116.9308 117.0103 117.1997 117.3190 117.4525 117.6252 117.8987 118.0139 118.2574 118.4179 118.4815 118.6170 118.6946 118.8280 118.8677 119.0225 119.5609 119.6796 119.8072 119.9071 120.0538 120.2684 120.3425 120.5688 120.7375 120.8699 121.2992 121.4256 121.7268 121.9333 122.0299 122.2634 122.4958 122.5262 122.8063 122.9220 123.1859 123.2753 123.3789 123.6032 123.9649 124.1443 124.3625 124.4723 124.6933 124.8814 125.0699 125.4052 125.5382 125.6290 125.6590 125.9354 126.0923 126.2797 126.4350 126.6081 126.7872 127.0244 127.2497 127.3266 127.6278 127.8477 127.9451 127.9948 128.3266 128.5241 128.8164 129.0656 129.2437 129.3961 129.4246 129.6199 130.0278 130.1763 130.1835 130.5228 130.6730 130.8474 131.1224 131.3559 131.3665 131.5423 131.6647 131.8474 132.0761 132.1557 132.4276 132.5297 132.6683 132.9520 133.0437 133.1919 133.3115 133.3858 133.8041 133.9472 133.9999 134.3503 134.5009 134.6709 134.8879 135.2367 135.4350 135.5269 135.7909 135.9301 136.2069 136.2723 136.4443 136.7308 137.0565 137.2179 137.3757 137.7434 138.1379 138.3167 138.4240 138.7872 138.8545 139.1240 139.5190 139.6339 139.8331 139.8950 139.9924 140.2424 140.5011 140.9207 141.0790 141.2625 141.5850 141.7238 141.9604 142.0098 142.6354 142.8589 143.0306 143.1242 143.3068 143.4883 143.6797 143.8120 144.0043 144.4843 144.7454 144.7764 144.9502 145.1548 145.3979 145.8021 146.1256 146.1819 146.2430 146.4425 146.4875 146.7557 146.8598 147.2359 147.5297 147.6798 147.7001 148.0112 148.0889 148.2697 148.5591 148.6809 148.7264 148.8755 148.9625 149.2294 149.2668 149.3945 149.5319 149.6539 149.7028 149.8526 149.9155 150.0911 150.2010 150.3027 150.3797 150.5099 150.7557 150.8642 151.0390 151.1897 151.2408 151.5617 151.6103 151.8126 151.9558 152.0705 152.4375 152.6985 152.9355 153.4182 153.5789 153.9805 154.0428 154.4527 154.5626 154.8181 155.0324 155.2212 155.4100 155.6457 155.9176 156.3209 156.5400 156.6674 157.0522 157.3169 157.4286 157.7733 158.2642 158.6061 159.1519 159.2745 159.6153 159.8403 160.1411 160.4845 161.0569 162.3735 162.7330 163.4929 165.1777 166.6716 169.5592 170.2909 175.5865 175.9879 179.5887 183.0262 184.0912 184.6966 186.4594 187.5934 188.6071 192.8388 193.2112 201.3670 203.3710 206.1687 206.5262 616.4930 623.1080 624.1114 628.8018 629.7645 630.8123 633.7125 634.5621 635.4209 636.1155 637.0836 638.4979 639.1234 639.6903 639.9234 641.2773 641.4313 645.6050 646.9045 649.2079 650.4510 936.5577 1202.7226 1215.0748 3028.2024 1.0000000 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag -0.292560 -0.267981 -0.140484 0.263683 0.380986 -0.188571 -0.208653 -0.348992 -0.089135 0.321480 -0.342275 -0.271776 -0.124234 0.329033 -0.255082 -0.227353 -0.009867 -0.176511 -0.122637 -0.152935 -0.165921 -0.100887 -0.256944 0.086628 0.110599 0.099520 0.095059 0.124505 0.061886 0.117634 0.107893 0.103558 0.097017 0.112528 0.103466 0.105809 0.121797 0.092994 0.095580 0.082955 0.096677 0.095115 0.115343 0.073992 0.107598 0.191989 0.064192 0.121807 0.074386 0.099982 0.055536 0.132737 0.127988 0.370845 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 0.334922 0.393407 -0.054003 -0.044758 -0.218993 -0.007806 0.007839 -0.088982 -0.092642 -0.197608 0.036424 0.031657 0.000285 -0.181876 0.001479 0.021317 -0.065446 -0.020320 0.008167 -0.006289 -0.006513 -0.024619 0.044222 0.048635 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