Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_ct_260_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1833.6638142161 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 4.510e-05 Time for diagonalization 0.262 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.442 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_ct_260_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1856.6574598811 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.826e-05 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.410 sec 7 1 6 1 6 8 6 6 8 7 1 6 1 1 1 8 1 1 16 1 6 8 6 1 1 6 1 1 6 1 7 1 1 6 8 8 1 1 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 TightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true chelpg grid 0.1 rmax 3.0 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1406.327831433688 -1406.333042454767 -1406.333248599387 -1406.333432502095 -1406.333510681107 -1406.333594824138 -1406.333718371205 -1406.333802578928 -1406.333854423711 -1406.333884259067 -1406.333901241080 -1406.333907929388 -1406.333910179051 -1406.333909857549 -1406.333908099381 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76.3528 76.5208 76.8119 77.0562 77.2902 77.4522 77.6941 77.9433 78.0010 78.2396 78.5430 78.8866 79.1062 79.2280 79.4588 79.6175 79.8010 80.1078 80.3184 80.4518 80.6684 80.8992 81.2063 81.4211 81.5061 81.7455 81.8542 82.3086 82.4400 82.4986 82.7155 82.9644 83.1244 83.1881 83.4134 83.5490 83.6713 83.7855 84.1181 84.3484 84.5797 84.8242 85.0359 85.1750 85.2501 85.4718 85.7606 85.8961 86.1666 86.2578 86.4548 86.6488 86.7414 86.9258 86.9825 87.2356 87.3910 87.4542 87.6456 87.9057 88.1754 88.2379 88.4080 88.6331 88.7541 88.9355 89.0516 89.3838 89.6573 89.7795 89.9203 90.1065 90.1740 90.4113 90.7037 90.7685 90.8896 91.0300 91.2612 91.7393 91.8275 92.1617 92.2621 92.3810 92.4860 92.7648 92.8399 93.1124 93.3042 93.4073 93.6451 93.6930 94.0178 94.3221 94.5709 94.6287 94.8682 95.1138 95.2968 95.4357 95.6894 95.8019 95.9220 96.1475 96.4015 96.5895 96.9134 97.1514 97.3854 97.5895 97.7067 98.1586 98.2901 98.5808 98.6514 98.9168 99.0315 99.2416 99.5623 99.6966 99.7644 99.9581 100.4233 100.6966 100.8204 100.9758 101.0302 101.1747 101.3602 101.7244 101.9075 102.2471 102.5553 102.6904 102.7654 102.8958 103.1973 103.3762 103.5803 104.1366 104.4253 104.6439 104.9563 105.1115 105.2331 105.6562 105.9064 106.0615 106.4899 106.5288 106.7281 106.8709 107.1370 107.4332 107.5887 107.7766 108.0739 108.2921 108.5314 108.7759 108.8301 108.9923 109.2794 109.3084 109.8228 109.8273 110.1175 110.1357 110.6210 110.7505 110.8472 111.0833 111.3392 111.4212 111.4908 111.6347 111.9379 112.0146 112.2036 112.3904 112.8563 113.1295 113.2144 113.5057 113.7131 113.8063 113.9638 114.3731 114.8003 115.1353 115.3653 115.5548 115.6817 115.8403 116.0441 116.0981 116.5772 116.8350 117.0150 117.2988 117.7059 117.9107 118.0233 118.4754 118.5499 118.7027 119.3558 119.9628 120.1145 120.2524 120.5092 120.9316 121.1463 121.6858 121.8212 121.8950 122.1093 122.5788 123.2112 123.4309 123.8530 123.9631 124.6331 124.9164 125.4580 125.7233 125.8924 126.2790 126.3548 126.5829 126.9690 127.2681 127.7302 127.8243 128.2181 128.6487 128.9194 129.1260 129.5084 129.7156 130.3663 130.5904 130.7219 130.8361 131.0994 131.1826 131.6936 132.1268 132.2226 132.6430 132.8549 132.9471 133.6899 134.2491 134.4507 134.5818 134.7017 134.9161 135.0778 135.9591 136.2794 136.8435 136.9766 137.3891 138.2171 138.5444 138.8558 139.3457 139.6258 139.9841 140.0892 140.1947 140.5440 140.5514 140.9763 141.3253 141.6494 141.7636 141.9250 142.2048 142.5929 142.7720 143.0185 143.3988 143.8577 143.9673 144.4999 145.0916 145.3546 145.6028 146.1814 146.3431 146.5555 146.7825 146.9782 147.2533 147.6573 147.9734 148.4222 148.7191 149.0783 149.3471 149.7605 149.9069 150.0397 150.5341 150.6832 150.8438 151.2759 151.5957 152.0919 152.4364 152.6481 153.0086 153.1504 153.3022 153.5118 153.7040 153.9116 154.0634 155.1588 155.2998 155.7340 155.7891 156.1030 156.4836 157.1187 158.0267 158.5888 159.4172 160.2971 161.3027 162.4918 162.5328 162.7863 163.1036 163.3329 164.5473 165.0383 165.8686 167.2315 167.3951 168.0441 168.4851 169.3441 169.8358 171.8155 172.4061 172.8042 172.8810 173.3211 173.9450 174.6897 175.4161 175.6284 175.8962 176.2007 176.2365 176.7388 177.1651 177.4367 177.8277 178.3380 179.0662 179.3466 179.6383 179.9770 181.6452 182.0396 182.1598 182.9738 183.1929 184.0410 184.6486 184.9052 185.6800 185.7550 186.2126 186.6756 186.8555 187.0539 187.7295 188.3391 188.8108 189.3108 189.4559 189.5539 192.7602 193.3036 193.7831 194.6756 195.9911 197.4877 197.6415 201.6830 201.8595 202.6880 203.6114 204.3575 204.6665 244.4168 252.4065 257.3589 551.2767 625.7565 628.5270 631.1223 632.8805 635.4806 635.9448 636.6871 637.8733 638.3292 640.0383 897.0770 897.5216 899.6076 1192.6242 1193.4066 1195.0956 1195.2808 1196.8275 1200.1768 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H -0.162675 0.181089 -0.079470 0.130867 0.288699 -0.276587 0.299614 0.072990 -0.491437 -0.155215 0.109124 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5.7113 8.2766 5.7004 5.9270 8.4914 7.1552 0.8909 6.1996 0.8221 0.8557 0.8567 8.2813 0.7630 0.8682 16.1323 0.8685 5.8378 8.3847 6.1123 0.8531 0.8911 6.2574 0.8916 0.8530 5.9838 0.8490 7.0574 0.7757 0.7640 5.6989 8.2990 8.2456 0.7454 0.7700 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.1627 0.1811 -0.0795 0.1309 0.2887 -0.2766 0.2996 0.0730 -0.4914 -0.1552 0.1091 -0.1996 0.1779 0.1443 0.1433 -0.2813 0.2370 0.1318 -0.1323 0.1315 0.1622 -0.3847 -0.1123 0.1469 0.1089 -0.2574 0.1084 0.1470 0.0162 0.1510 -0.0574 0.2243 0.2360 0.3011 -0.2990 -0.2456 0.2546 0.2300 3.2322 1.0746 3.8255 1.0224 4.2951 2.2331 4.0879 3.9003 1.9908 3.1453 1.0001 3.9845 1.0257 1.0009 0.9950 2.1733 1.0186 0.9992 2.2002 1.0162 4.3116 2.1056 3.7936 1.0148 1.0153 3.9147 1.0151 1.0182 3.8518 1.0133 3.5853 1.0104 1.0058 4.3366 2.1929 2.2635 1.0054 1.0641 3.2322 1.0746 3.8255 1.0224 4.2951 2.2331 4.0879 3.9003 1.9908 3.1453 1.0001 3.9845 1.0257 1.0009 0.9950 2.1733 1.0186 0.9992 2.2002 1.0162 4.3116 2.1056 3.7936 1.0148 1.0153 3.9147 1.0151 1.0182 3.8518 1.0133 3.5853 1.0104 1.0058 4.3366 2.1929 2.2635 1.0054 1.0641 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9155 0.9044 1.3841 0.1250 0.9933 0.9182 0.9709 2.1546 1.1920 0.9370 1.6898 0.9388 0.9721 0.9482 0.1337 0.9468 1.2533 0.9893 0.9730 1.0263 0.9520 1.0029 1.9881 0.9173 0.9832 1.0043 0.9303 0.9838 0.9853 0.9377 0.9781 0.9067 0.9578 0.9032 0.9111 0.8841 2.0274 1.2896 0.9430 0 1 0 2 0 6 1 18 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 37 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36 -0.080286348 -1406.333905457372 1.80683 -1.13681 0.67002 -1.79690 1.43269 -0.36421 5.92606 -5.01250 0.91356 1.19003 3.02482 298.15 1.00 308.33 -1406.33390546 0.31139518 0.01848191 0.00141627 0.00141627 -1406.00119583 0.02131445 0.31139518 0.33270963 -1406.00119583 0.00094421 -1406.00025162