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_283_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1890.4586436302 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 3.221e-05 Time for diagonalization 0.182 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.279 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_283_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1894.4828220915 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 3.259e-05 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.082 sec Total time needed 0.258 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1406.328599153086 -1406.333724151396 -1406.333936421368 -1406.334102845013 -1406.334154010051 -1406.334174913631 -1406.334184975863 -1406.334188905940 -1406.334188613534 -1406.334187696335 -1406.334187619406 -1406.334187616660 -1406.334187489032 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 0.320818 -0.052394 -0.044352 0.047745 -0.415138 0.082348 -0.355257 -0.132880 0.077336 0.339069 0.045626 -0.217027 0.010315 0.012426 0.005654 0.360484 -0.061940 0.043839 0.501568 -0.129955 -0.306969 0.136253 -0.000277 0.035148 0.044902 -0.007026 0.034242 0.039232 -0.069129 0.053053 0.570410 0.043971 -0.070555 -0.417573 0.111224 0.370851 -0.051107 0.045066 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 7.1886 0.8207 6.0668 0.8659 5.6897 8.3610 5.7415 5.9496 8.4255 7.1664 0.8581 6.2043 0.8051 0.8590 0.8643 8.2556 0.7526 0.8493 16.1355 0.8738 5.7129 8.3954 6.2048 0.8911 0.8471 6.1693 0.8634 0.8773 6.0470 0.8262 7.0781 0.7870 0.7705 5.7202 8.3093 8.2521 0.7448 0.7702 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 -0.1886 0.1793 -0.0668 0.1341 0.3103 -0.3610 0.2585 0.0504 -0.4255 -0.1664 0.1419 -0.2043 0.1949 0.1410 0.1357 -0.2556 0.2474 0.1507 -0.1355 0.1262 0.2871 -0.3954 -0.2048 0.1089 0.1529 -0.1693 0.1366 0.1227 -0.0470 0.1738 -0.0781 0.2130 0.2295 0.2798 -0.3093 -0.2521 0.2552 0.2298 3.1980 1.0750 3.8150 1.0156 4.2654 2.1124 4.2143 3.8340 2.0700 3.2106 0.9908 3.9656 1.0110 1.0016 1.0040 2.2414 1.0100 1.0041 2.1996 1.0156 4.1888 2.1228 3.8529 1.0296 1.0033 3.8403 1.0005 1.0535 3.8013 1.0136 3.5694 0.9913 1.0961 4.4018 2.1899 2.2375 1.0028 0.9885 3.1980 1.0750 3.8150 1.0156 4.2654 2.1124 4.2143 3.8340 2.0700 3.2106 0.9908 3.9656 1.0110 1.0016 1.0040 2.2414 1.0100 1.0041 2.1996 1.0156 4.1888 2.1228 3.8529 1.0296 1.0033 3.8403 1.0005 1.0535 3.8013 1.0136 3.5694 0.9913 1.0961 4.4018 2.1899 2.2375 1.0028 0.9885 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 0.9127 0.9352 1.3231 0.1247 0.9630 0.9312 0.9780 1.9894 1.2825 0.9214 1.8596 0.9465 0.9729 0.9111 0.9417 1.3161 0.9869 0.9776 1.0139 0.9425 1.0051 1.7744 0.9367 0.2820 0.9790 0.9803 0.9171 0.9811 0.9845 0.9257 0.9586 0.9099 0.9778 0.9423 0.7745 0.9255 2.0746 1.2846 0.9393 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 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 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 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 -0.188636 0.179279 -0.066799 0.134134 0.310336 -0.360956 0.258534 0.050368 -0.425536 -0.166413 0.141940 -0.204270 0.194883 0.140958 0.135664 -0.255586 0.247414 0.150703 -0.135541 0.126195 0.287086 -0.395383 -0.204831 0.108882 0.152943 -0.169319 0.136614 0.122705 -0.046980 0.173760 -0.078099 0.212988 0.229505 0.279812 -0.309307 -0.252141 0.255248 0.229845 6 7 8 9 10 11 12 13 14 15 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125.7111 125.8822 126.0848 126.2960 126.6202 126.9817 127.1572 127.7803 128.3306 128.6044 128.7148 128.9722 129.1913 129.3720 129.6902 130.1559 130.3757 130.5666 130.7520 130.9117 131.3371 131.5132 131.8496 132.2978 132.6097 132.8364 133.1019 133.6340 133.6858 134.2168 134.2846 135.0347 135.1768 135.3404 135.5712 135.9472 136.3951 136.4181 136.6818 137.4421 137.9370 138.3404 138.3803 138.7966 139.2050 139.3254 139.8761 140.0027 140.3482 140.8059 140.8905 141.0512 141.3368 141.4964 141.8321 141.9482 142.4295 143.0272 143.3319 143.9187 144.5079 145.0917 145.2238 145.4323 145.8668 146.1412 146.3343 146.9452 147.1244 147.1611 147.2470 147.7711 148.0690 148.3288 148.7976 149.2013 149.3757 149.4592 149.6441 149.9799 150.4445 150.9382 151.6713 151.8885 152.0386 152.0606 152.3911 152.7220 152.8688 153.1086 153.5149 153.8312 154.0514 154.2495 154.6876 154.9474 155.2034 155.7854 156.8739 156.9830 157.5392 157.8459 158.4779 158.6907 159.8187 160.7168 161.0438 161.8435 162.1704 163.0459 163.3413 163.4360 163.9136 164.5805 164.6391 165.3968 166.9958 167.9830 168.5270 168.9910 169.1726 170.1008 171.6979 172.4725 172.7549 172.9942 173.8613 174.8539 174.9255 175.6447 176.0522 176.1624 176.1911 176.7123 176.8598 177.5415 177.6810 178.3812 178.5313 178.8774 179.1580 180.0753 181.5561 181.6507 182.0143 182.4045 182.7137 183.0912 184.6290 184.9246 185.7930 185.8279 186.0370 186.1877 186.4086 186.4497 187.5891 188.1996 188.4084 189.2996 189.4649 189.7423 190.0344 192.9368 193.7953 194.5837 194.7802 197.0393 197.6472 198.2448 201.9473 202.2543 202.3606 202.5558 204.4195 204.6917 244.5400 252.9294 257.7594 551.1710 626.6310 628.6702 632.3718 633.4037 634.8381 635.6472 637.6118 637.9559 639.2816 640.8243 895.9376 897.5962 901.3745 1193.1230 1194.9085 1195.3757 1195.8493 1198.3045 1200.6733 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 -0.184292 0.174803 -0.069880 0.134676 0.308402 -0.348538 0.246514 0.056727 -0.409304 -0.160778 0.135133 -0.205510 0.190705 0.135366 0.135002 -0.251302 0.237411 0.146193 -0.137903 0.125104 0.282071 -0.402851 -0.200422 0.104735 0.152739 -0.190714 0.139657 0.125428 -0.035853 0.172377 -0.051356 0.214806 0.223228 0.271192 -0.295112 -0.242810 0.247482 0.226876 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 0.337663 -0.057218 -0.039517 0.042749 -0.433333 0.099116 -0.375985 -0.132181 0.093443 0.356866 0.040854 -0.228066 0.000130 0.006284 0.001267 0.381244 -0.081911 0.040638 0.516182 -0.139852 -0.333833 0.129097 0.006388 0.030888 0.040045 0.001214 0.032011 0.035680 -0.061194 0.049336 0.602178 0.042524 -0.062560 -0.437898 0.126700 0.395883 -0.068724 0.043892 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 7.1843 0.8252 6.0699 0.8653 5.6916 8.3485 5.7535 5.9433 8.4093 7.1608 0.8649 6.2055 0.8093 0.8646 0.8650 8.2513 0.7626 0.8538 16.1379 0.8749 5.7179 8.4029 6.2004 0.8953 0.8473 6.1907 0.8603 0.8746 6.0359 0.8276 7.0514 0.7852 0.7768 5.7288 8.2951 8.2428 0.7525 0.7731 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 -0.1843 0.1748 -0.0699 0.1347 0.3084 -0.3485 0.2465 0.0567 -0.4093 -0.1608 0.1351 -0.2055 0.1907 0.1354 0.1350 -0.2513 0.2374 0.1462 -0.1379 0.1251 0.2821 -0.4029 -0.2004 0.1047 0.1527 -0.1907 0.1397 0.1254 -0.0359 0.1724 -0.0514 0.2148 0.2232 0.2712 -0.2951 -0.2428 0.2475 0.2269 3.1960 1.0721 3.8186 1.0168 4.2718 2.1261 4.2331 3.8144 2.0935 3.2117 0.9966 3.9775 1.0153 1.0049 1.0063 2.2421 1.0191 1.0064 2.1962 1.0172 4.2122 2.1152 3.8549 1.0333 1.0065 3.8386 1.0013 1.0507 3.7979 1.0142 3.6128 0.9930 1.0951 4.4221 2.2059 2.2471 1.0097 0.9864 3.1960 1.0721 3.8186 1.0168 4.2718 2.1261 4.2331 3.8144 2.0935 3.2117 0.9966 3.9775 1.0153 1.0049 1.0063 2.2421 1.0191 1.0064 2.1962 1.0172 4.2122 2.1152 3.8549 1.0333 1.0065 3.8386 1.0013 1.0507 3.7979 1.0142 3.6128 0.9930 1.0951 4.4221 2.2059 2.2471 1.0097 0.9864 -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 0.9281 0.9408 1.3114 0.1080 0.9682 0.9274 0.9799 2.0062 1.2804 0.9195 1.9021 0.9464 0.9761 0.9091 0.9457 1.3214 0.9913 0.9794 1.0271 0.9515 1.0059 1.8011 0.9412 0.2483 0.9811 0.9831 0.9165 0.9823 0.9847 0.9269 0.9667 0.9061 0.9710 0.9408 0.8079 0.9340 2.0987 1.2938 0.9466 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 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 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 -0.082241175 -1406.334187361456 2.58850 -1.21933 1.36918 0.23990 0.03061 0.27051 -4.89293 4.48919 -0.40374 1.45287 3.69290 298.15 1.00 308.33 -1406.33418736 0.31099190 0.01840898 0.00141627 0.00141627 -1406.00195394 0.02124153 0.31099190 0.33223343 -1406.00195394 0.00094421 -1406.00100973