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_cc_219_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1895.4196538688 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 4.995e-05 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.367 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_cc_219_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1907.7515705744 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 4.959e-05 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1406.310482650733 -1406.315654675428 -1406.315756131643 -1406.315801513970 -1406.315815031713 -1406.315831956460 -1406.315844881890 -1406.315868439866 -1406.315882492678 -1406.315896686765 -1406.315907282054 -1406.315909282587 -1406.315909973878 -1406.315910272049 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 0.352049 0.010386 -0.038308 0.040827 -0.430762 0.105245 -0.332522 -0.159529 0.111489 0.298774 0.040172 -0.231630 -0.000650 0.014931 0.001627 0.364821 -0.054642 0.048368 0.476851 -0.137531 -0.359215 0.103865 -0.018741 0.016142 0.048566 -0.007737 0.051385 0.026083 -0.046827 0.049823 0.581011 0.026025 -0.060342 -0.416428 0.128864 0.393154 -0.041885 0.046292 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 7.1108 0.8052 6.0698 0.8776 5.7034 8.3305 5.7576 5.9959 8.4440 7.2257 0.8735 6.1441 0.8098 0.8664 0.8995 8.2571 0.7419 0.8396 16.1339 0.8889 5.8541 8.3015 6.1344 0.9054 0.8535 6.2002 0.8441 0.8890 6.0160 0.8364 7.0902 0.7772 0.7760 5.6970 8.3071 8.2398 0.7328 0.7703 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 -0.1108 0.1948 -0.0698 0.1224 0.2966 -0.3305 0.2424 0.0041 -0.4440 -0.2257 0.1265 -0.1441 0.1902 0.1336 0.1005 -0.2571 0.2581 0.1604 -0.1339 0.1111 0.1459 -0.3015 -0.1344 0.0946 0.1465 -0.2002 0.1559 0.1110 -0.0160 0.1636 -0.0902 0.2228 0.2240 0.3030 -0.3071 -0.2398 0.2672 0.2297 3.2517 1.0125 3.8097 1.0174 4.3217 2.1549 4.2161 3.8199 2.0398 3.0059 1.0065 3.9987 1.0153 1.0028 1.0162 2.2395 1.0006 0.9949 2.1616 1.0202 4.3606 2.2213 3.6732 1.0522 1.0376 3.8494 1.0147 1.0209 3.8988 0.9958 3.5518 1.0241 1.0942 4.3000 2.1867 2.2863 0.9935 0.9763 3.2517 1.0125 3.8097 1.0174 4.3217 2.1549 4.2161 3.8199 2.0398 3.0059 1.0065 3.9987 1.0153 1.0028 1.0162 2.2395 1.0006 0.9949 2.1616 1.0202 4.3606 2.2213 3.6732 1.0522 1.0376 3.8494 1.0147 1.0209 3.8988 0.9958 3.5518 1.0241 1.0942 4.3000 2.1867 2.2863 0.9935 0.9763 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 0.9407 0.9296 1.3867 0.9699 0.9273 0.9675 2.0357 1.2834 0.8807 1.7602 0.9008 0.9884 0.9763 0.2196 0.9456 1.1253 0.9924 0.9752 1.0074 0.9382 1.0076 2.1865 0.8997 0.9797 0.9641 0.8845 0.9737 0.9992 0.9439 0.9901 0.9156 0.9494 0.8905 0.8308 0.9415 0.1010 1.9889 1.3080 0.9319 0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 32 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 31 34 33 34 33 35 35 36 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 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113.3003 113.8376 113.9262 114.0584 114.1815 114.4530 114.5660 114.7582 115.0006 115.0944 115.2587 115.7061 115.9844 116.0208 116.2163 116.5318 116.8106 116.9343 117.1824 117.2479 117.5365 118.2165 118.4096 118.5885 118.8412 119.0194 119.5072 119.6855 120.2491 120.3712 120.8080 120.9728 121.3103 121.7122 121.8724 122.5822 122.8976 123.0744 123.4497 123.6664 123.9149 124.1923 124.6154 125.0579 125.6495 125.8980 126.2537 126.4264 126.7173 126.8688 127.4358 127.6254 127.7922 128.0843 128.2838 128.3811 128.8065 129.3978 129.7212 129.8481 129.9136 130.3832 130.5658 131.1202 131.4849 131.6060 131.9940 132.3952 132.5211 132.8658 133.0517 133.4333 133.8816 134.0321 134.4156 134.7601 134.9481 135.2941 135.8172 136.4340 137.0981 137.1842 137.2789 137.8106 137.9811 138.1856 138.3856 139.0497 139.4103 139.5456 139.7924 140.0665 140.5288 140.6160 140.7851 141.3025 141.5049 141.6673 141.8750 142.1455 142.5443 142.9229 143.0682 143.5419 144.1227 144.5411 144.6368 145.0183 145.6032 145.7412 146.2874 146.4696 146.6886 147.1513 147.4197 148.2475 148.3698 148.5751 148.8799 149.2000 149.4920 149.6378 149.6614 150.0369 150.0611 150.7268 151.2632 151.5610 151.6903 152.1696 152.4010 152.6266 152.8283 152.8927 153.2783 153.4786 153.6869 154.2083 154.3926 154.5508 154.9360 155.1312 155.6541 155.7817 156.1374 156.3251 157.3294 157.9644 158.4225 158.8416 159.6318 160.8650 162.3069 162.3646 162.8639 162.9820 163.3001 163.5591 164.3279 164.7535 167.7625 168.9965 169.6596 170.0506 171.0707 171.6515 171.9903 172.3098 172.7579 173.3165 174.0524 174.1864 174.6129 175.1230 175.3977 175.4788 175.9187 176.1754 176.5263 177.0515 177.4143 178.0510 178.4457 178.7329 179.1328 179.3356 180.4933 181.4255 182.0942 182.3608 183.0878 183.4596 184.3842 185.2114 185.2326 185.7392 185.8131 186.0300 186.2357 186.3150 186.7803 187.9163 188.1018 188.5399 189.2256 189.8994 192.2652 192.7652 193.6749 194.0251 194.5917 195.2549 197.5715 197.9333 200.4622 201.8637 202.0534 202.6066 204.3120 204.5519 244.0012 253.0205 258.3191 550.8128 624.5677 629.4353 632.1993 634.3089 635.4291 637.6478 637.7280 638.1923 639.4183 641.0777 896.7307 898.7341 900.4463 1193.3418 1194.8207 1196.0326 1197.0168 1198.1353 1202.5527 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 -0.111082 0.193095 -0.071338 0.122280 0.288010 -0.319278 0.230683 0.024656 -0.442528 -0.223321 0.124033 -0.147053 0.186470 0.133920 0.079837 -0.252671 0.248673 0.156009 -0.136741 0.114922 0.140323 -0.294567 -0.138705 0.098096 0.149818 -0.221942 0.158168 0.125387 -0.013890 0.156657 -0.057925 0.220767 0.221500 0.303596 -0.296654 -0.235645 0.258088 0.228355 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 0.366439 0.002175 -0.034986 0.035674 -0.450359 0.121358 -0.356718 -0.160339 0.099720 0.316170 0.036836 -0.241525 -0.010662 0.011547 -0.006339 0.384542 -0.074148 0.044421 0.501123 -0.146529 -0.377052 0.118732 -0.011536 0.011612 0.045329 -0.000473 0.049200 0.024250 -0.044771 0.046106 0.611516 0.027853 -0.044356 -0.435197 0.143354 0.413598 -0.060380 0.043818 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 7.1111 0.8069 6.0713 0.8777 5.7120 8.3193 5.7693 5.9753 8.4425 7.2233 0.8760 6.1471 0.8135 0.8661 0.9202 8.2527 0.7513 0.8440 16.1367 0.8851 5.8597 8.2946 6.1387 0.9019 0.8502 6.2219 0.8418 0.8746 6.0139 0.8433 7.0579 0.7792 0.7785 5.6964 8.2967 8.2356 0.7419 0.7716 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 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