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_tt_196_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1959.5038261566 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 4.103e-05 Time for diagonalization 0.185 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.281 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_tt_196_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1959.5165719057 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 4.103e-05 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.266 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 -1406.340027577082 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 0.340839 -0.023349 -0.039699 0.045566 -0.419691 0.091063 -0.370437 -0.130967 0.077228 0.364959 0.048274 -0.243188 -0.005433 -0.003237 0.004768 0.391441 -0.081267 0.042783 0.480905 -0.144385 -0.347387 0.129546 0.001039 0.045627 0.032386 0.009949 0.044257 0.032575 -0.047952 0.045611 0.601750 -0.048549 0.035052 -0.443419 0.164856 0.380017 -0.070961 0.009430 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 7.1684 0.8193 6.0921 0.8555 5.6611 8.3923 5.7482 5.9126 8.4189 7.1763 0.8688 6.2439 0.8000 0.8690 0.8651 8.2388 0.7645 0.8550 16.1406 0.8820 5.7000 8.4392 6.1724 0.8612 0.8654 6.2209 0.8679 0.8824 5.9878 0.8474 7.0573 0.7721 0.7871 5.7142 8.2597 8.2860 0.7328 0.7735 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 -0.1684 0.1807 -0.0921 0.1445 0.3389 -0.3923 0.2518 0.0874 -0.4189 -0.1763 0.1312 -0.2439 0.2000 0.1310 0.1349 -0.2388 0.2355 0.1450 -0.1406 0.1180 0.3000 -0.4392 -0.1724 0.1388 0.1346 -0.2209 0.1321 0.1176 0.0122 0.1526 -0.0573 0.2279 0.2129 0.2858 -0.2597 -0.2860 0.2672 0.2265 3.1800 1.0156 3.8449 1.0148 4.2344 2.0918 4.2437 3.7680 2.1094 3.2520 1.0127 4.0033 1.0035 1.0068 0.9990 2.2509 1.0220 1.0046 2.1765 1.0204 4.1269 2.0696 3.8250 1.0061 1.0195 3.9196 1.0064 1.0067 3.8257 0.9969 3.5832 1.0826 0.9852 4.3693 2.2386 2.2063 1.0024 1.0274 3.1800 1.0156 3.8449 1.0148 4.2344 2.0918 4.2437 3.7680 2.1094 3.2520 1.0127 4.0033 1.0035 1.0068 0.9990 2.2509 1.0220 1.0046 2.1765 1.0204 4.1269 2.0696 3.8250 1.0061 1.0195 3.9196 1.0064 1.0067 3.8257 0.9969 3.5832 1.0826 0.9852 4.3693 2.2386 2.2063 1.0024 1.0274 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 0.9643 0.9452 1.2438 0.9762 0.9227 0.9737 1.9650 1.2889 0.9279 1.9307 0.8882 0.9784 0.9156 0.9553 1.3330 0.9901 0.9908 1.0865 0.9528 1.0092 1.7331 0.9509 0.2015 0.9798 1.0043 0.8894 0.9826 1.0009 0.9489 0.9778 0.8990 0.9391 0.8359 0.9465 0.9015 2.1257 1.2069 0.9265 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 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 31 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 -0.168410 0.180659 -0.092141 0.144525 0.338880 -0.392325 0.251803 0.087357 -0.418925 -0.176317 0.131224 -0.243923 0.200017 0.130963 0.134917 -0.238762 0.235467 0.145000 -0.140603 0.117983 0.299975 -0.439241 -0.172432 0.138798 0.134592 -0.220897 0.132082 0.117554 0.012234 0.152646 -0.057305 0.227917 0.212896 0.285786 -0.259653 -0.286035 0.267225 0.226467 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 23.59 32.66 41.33 55.41 59.15 74.74 98.17 99.34 116.86 127.36 143.43 152.11 166.77 209.37 220.87 239.62 263.40 284.66 298.44 319.13 328.09 339.00 366.89 377.52 419.64 425.39 448.90 493.26 508.66 522.86 527.08 533.37 549.38 583.43 625.37 635.93 657.87 701.83 716.19 761.73 785.98 806.85 820.14 850.98 886.15 891.00 904.25 941.39 971.85 994.68 1006.96 1031.13 1050.22 1072.19 1114.68 1138.42 1143.00 1157.51 1181.65 1196.17 1198.59 1218.73 1251.33 1276.53 1285.18 1295.19 1316.51 1327.37 1341.02 1347.47 1357.96 1374.16 1396.77 1400.55 1431.05 1442.76 1448.55 1467.55 1474.19 1499.14 1503.95 1541.41 1581.59 1604.95 1632.02 1673.78 1718.46 1773.93 1837.30 1879.68 2765.98 2864.09 3089.41 3097.25 3102.82 3108.83 3112.78 3114.36 3148.83 3158.70 3164.86 3171.00 3424.33 3565.69 3688.74 3707.35 3776.67 3811.71 0.004182 0.003526 0.004944 0.004441 0.002330 0.001068 0.005874 0.000895 0.005357 0.002756 0.008625 0.004839 0.003064 0.002567 0.001384 0.000406 0.001913 0.001790 0.000244 0.002277 0.004017 0.003661 0.002034 0.003636 0.006063 0.020736 0.008837 0.000572 0.001808 0.000230 0.018636 0.009425 0.003039 0.000521 0.002369 0.000737 0.008190 0.000076 0.002268 0.003254 0.001062 0.001005 0.002090 0.000263 0.000977 0.000499 0.000348 0.000567 0.000017 0.000882 0.000323 0.000819 0.001265 0.000157 0.000538 0.002424 0.001907 0.002383 0.000606 0.008849 0.013105 0.000279 0.001140 0.000107 0.001720 0.000827 0.000886 0.001004 0.001573 0.000117 0.000712 0.001223 0.001416 0.000736 0.000502 0.001006 0.001507 0.002242 0.000928 0.001301 0.000488 0.007994 0.013216 0.009776 0.000199 0.005097 0.004101 0.008587 0.013198 0.007620 0.000004 0.019941 0.000234 0.000041 0.000292 0.000113 0.000005 0.000020 0.000020 0.000003 0.000012 0.000032 0.003823 0.001779 0.001246 0.000942 0.002289 0.001799 0.053670 0.007324 0.035327 -0.044335 0.019884 -0.034131 -0.026861 0.006832 -0.064617 -0.058126 0.003974 -0.032351 -0.005134 -0.000755 -0.047988 0.004800 -0.024867 -0.020659 0.049062 -0.044460 0.038600 -0.022994 0.009654 -0.016538 -0.034691 -0.047848 0.043174 -0.044725 0.027483 0.000834 -0.091396 0.013739 -0.009120 -0.013978 0.064766 0.021190 0.029042 -0.026179 0.039177 -0.031944 -0.006534 0.038776 -0.009137 0.008698 -0.034992 0.008473 -0.012473 -0.013384 0.007630 -0.032933 0.027750 0.006965 -0.024141 -0.034035 0.012667 0.009032 -0.001514 0.035445 0.014906 -0.028251 0.055201 -0.006461 -0.030468 -0.014468 0.043894 -0.039052 -0.029818 -0.018620 0.028247 0.051282 -0.031277 0.005310 0.074652 -0.013434 -0.017592 -0.103768 0.054073 0.083928 0.043475 0.024499 -0.079663 0.019918 0.007707 -0.010786 0.008012 0.020166 0.036572 0.004640 0.001742 -0.014341 -0.029002 0.045270 0.125482 0.047558 0.072153 -0.044235 0.035569 -0.041795 -0.005248 0.010607 -0.018675 -0.007739 -0.020862 0.035678 0.025709 -0.011842 0.012332 0.021088 0.034798 0.073972 0.038826 -0.007912 0.001563 -0.003353 0.038285 -0.004025 -0.028031 -0.004119 0.000425 0.056889 0.001368 0.008070 0.031538 -0.025010 0.013120 0.014411 0.036181 -0.018363 -0.021075 0.010062 -0.010814 0.006675 0.001491 0.021480 -0.022661 0.002263 -0.013583 0.017590 0.009603 -0.015604 -0.003473 0.020422 0.012121 0.001868 0.003236 0.000548 -0.002451 0.014005 -0.024702 0.008687 -0.013340 0.010144 -0.006524 0.014379 -0.008519 -0.023221 -0.023922 -0.015041 0.021607 -0.004989 0.001135 0.011446 -0.013489 -0.016077 -0.009891 -0.031939 0.006136 0.036961 0.017156 -0.037319 -0.014832 0.021296 -0.028802 0.033157 0.012158 0.015023 -0.015262 0.036936 0.044171 -0.074389 0.007897 0.084405 -0.076929 -0.013834 -0.008500 0.003938 -0.021281 -0.007429 0.025143 -0.009794 -0.002014 0.002586 -0.014203 0.038928 -0.001620 -0.021819 0.010557 0.015462 -0.015538 0.022008 -0.012640 0.008080 0.023545 -0.019606 -0.014135 -0.026885 0.025505 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-0.011315 0.023803 0.024701 0.008341 0.002873 -0.014241 -0.027036 -0.036241 0.019308 -0.024560 0.033937 0.009375 -0.023653 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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73.9084 73.9998 74.4148 74.5769 74.6330 74.8128 75.1381 75.6747 75.8894 76.2733 76.4272 76.6437 76.9314 77.0141 77.2702 77.5122 77.8705 78.0876 78.4855 78.5117 78.9540 78.9761 79.2429 79.4061 79.5303 79.7240 80.1081 80.3302 80.4185 80.6045 80.8507 81.2295 81.4783 81.5163 81.6271 81.7947 82.0163 82.2676 82.5415 82.7457 82.9383 83.0620 83.1834 83.3858 83.6335 83.6997 83.8900 84.0821 84.1082 84.2307 84.4262 84.7452 84.8568 85.0265 85.3806 85.5511 85.7264 85.8240 85.9196 86.1266 86.3873 86.4845 86.7348 87.1945 87.3712 87.5771 87.6895 87.8482 88.0313 88.1798 88.2505 88.5194 88.7134 88.8428 89.0504 89.2115 89.3560 89.5448 89.6634 89.8840 89.9048 90.2254 90.3206 90.4752 90.7272 90.8635 91.0570 91.2387 91.2876 91.5119 91.8277 92.0244 92.1121 92.3112 92.7117 92.8551 93.1290 93.4472 93.5754 93.6524 93.7787 93.9073 94.1884 94.3145 94.6134 94.9065 95.0833 95.1786 95.3776 95.4339 95.7681 95.9978 96.3926 96.4823 96.6882 96.7799 96.9863 97.2856 97.4213 97.5958 97.7258 97.9487 98.1355 98.5587 98.5840 98.8241 98.9262 99.1639 99.4410 99.6626 99.8106 99.9303 100.0646 100.1869 100.6775 100.9721 101.1306 101.2881 101.4392 101.6649 101.8997 102.1754 102.2914 102.4918 102.7323 103.1862 103.4977 103.6973 104.0113 104.1447 104.2930 104.7217 104.8311 104.9196 105.4381 105.4936 105.7039 106.0351 106.1433 106.3338 106.7310 106.8960 107.1836 107.4325 107.6169 107.6616 107.8899 108.1670 108.3183 108.5385 108.8805 108.9379 109.2284 109.3994 109.5591 109.6496 110.0516 110.1751 110.2346 110.4615 110.5588 110.9120 111.1998 111.3734 111.7041 111.9424 111.9854 112.2294 112.4115 112.8030 113.0676 113.1249 113.3189 113.4972 113.9246 114.0513 114.3178 114.8714 115.0636 115.3418 115.4163 115.5531 115.8305 115.9637 116.2517 116.4249 116.6866 116.9935 117.1718 117.4836 117.6769 118.0058 118.1770 118.3976 118.6751 118.7067 118.9676 119.3492 119.6754 120.0321 120.3742 120.7950 121.2374 121.4003 121.7348 122.0804 122.1989 122.4933 122.7493 122.9626 123.1237 123.4999 123.8730 124.6380 125.1627 125.5833 125.9134 126.1309 126.4260 126.7250 127.0219 127.1842 127.4088 127.5311 127.9190 128.2956 128.7070 129.0596 129.1572 129.5954 129.6252 129.9258 130.4029 130.6190 130.9873 131.2854 131.5577 132.0311 132.3693 132.4723 132.8600 133.1423 133.3991 133.6101 133.9014 134.2854 134.4961 134.7484 135.0724 135.6892 136.0646 136.2275 136.7549 136.9410 137.0792 137.6590 138.0744 138.1033 138.7628 138.8950 139.3025 139.7598 140.1449 140.3202 140.5217 140.7997 140.9383 141.0984 141.2842 141.4392 141.6445 141.9949 142.4610 142.7192 143.3195 144.4463 144.7688 145.1338 145.2753 145.9375 146.1433 146.3196 146.4816 146.7686 147.0191 147.3500 147.6379 147.9013 148.3623 148.7235 148.9587 149.2916 149.3856 149.5990 149.7483 150.1600 150.4109 150.6092 150.9841 151.5024 151.8810 152.1332 152.2069 152.5198 152.5462 153.0876 153.5401 153.9751 154.0663 154.1564 154.3812 154.8191 155.2644 155.9412 156.7760 157.1956 157.6184 158.2277 158.4228 159.4331 160.2645 161.6096 162.2382 162.4245 162.7613 162.9569 163.3401 164.7741 164.9380 165.2585 166.1391 167.8792 168.3631 168.5750 169.1109 169.4972 169.5955 172.1972 173.0018 173.0435 173.8586 174.4478 174.6444 175.0297 175.3930 175.8544 175.8885 176.5139 176.9265 177.1020 177.6053 177.8946 178.0661 179.0784 179.5288 180.0198 180.7538 181.1888 181.6496 182.7458 183.1048 183.3894 184.0027 185.2666 185.5992 185.9729 186.1856 186.3575 186.6690 186.9414 187.1915 187.8102 188.4568 188.6905 189.2685 189.5297 190.6986 191.5489 193.5234 194.1775 195.3265 195.5397 196.2702 197.5877 198.1336 201.4931 201.9414 202.7114 202.9713 204.1700 204.6682 243.4649 253.4701 258.5775 550.7839 625.0719 629.2218 632.7881 633.2965 634.4785 636.0559 636.8297 637.6501 639.0079 639.6636 896.7233 898.3763 899.4667 1194.4544 1195.2172 1195.5485 1198.0678 1198.9531 1201.6654 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 -0.168412 0.180663 -0.092146 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H H S H C O C H H C H H C H N H H C O O H H 7.1684 0.8193 6.0921 0.8555 5.6611 8.3923 5.7482 5.9126 8.4189 7.1763 0.8688 6.2439 0.8000 0.8691 0.8651 8.2388 0.7645 0.8550 16.1406 0.8820 5.7000 8.4392 6.1725 0.8612 0.8654 6.2209 0.8679 0.8824 5.9878 0.8474 7.0573 0.7721 0.7871 5.7142 8.2597 8.2860 0.7328 0.7735 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 -0.1684 0.1807 -0.0921 0.1445 0.3389 -0.3923 0.2518 0.0874 -0.4189 -0.1763 0.1312 -0.2439 0.2000 0.1309 0.1349 -0.2388 0.2355 0.1450 -0.1406 0.1180 0.3000 -0.4392 -0.1725 0.1388 0.1346 -0.2209 0.1321 0.1176 0.0122 0.1526 -0.0573 0.2279 0.2129 0.2858 -0.2597 -0.2860 0.2672 0.2265 3.1800 1.0156 3.8449 1.0148 4.2343 2.0919 4.2438 3.7680 2.1094 3.2520 1.0128 4.0033 1.0035 1.0068 0.9990 2.2509 1.0220 1.0046 2.1765 1.0204 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10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 31 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 -0.083267013 -1406.340027494159 5.00713 -2.86378 2.14335 -1.32088 1.91200 0.59112 3.91801 -3.99651 -0.07850 2.22475 5.65487 298.15 1.00 308.33 -1406.34002749 0.31043463 0.01858425 0.00141627 0.00141627 -1406.00817607 0.02141680 0.31043463 0.33185143 -1406.00817607 0.00094421 -1406.00723186