Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_tt_007_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1270.6689784680 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 4.999e-05 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.300 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 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_tt_007_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1275.3382546020 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 4.309e-05 Time for diagonalization 0.094 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.102 sec Total time needed 0.198 sec 7 1 6 1 6 6 1 1 1 8 7 1 6 1 6 6 1 1 1 8 1 1 7 1 6 1 6 6 1 1 1 8 8 1 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.420921051287 -819.425226650117 -819.425367163549 -819.425478104283 -819.425528508022 -819.425569844299 -819.425590820164 -819.425602469321 -819.425604368522 -819.425604615140 -819.425604788633 -819.425605194653 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.578102 -0.004422 -0.061766 0.048009 0.017441 -0.374633 0.031055 0.041393 0.020813 0.115305 0.317933 -0.015390 -0.111894 0.040143 0.025891 -0.336120 0.030851 0.025314 0.029825 0.073483 0.041702 0.017902 0.350227 0.004972 -0.105093 0.052357 0.031926 -0.379860 0.020717 0.028510 0.026055 0.099375 0.377005 -0.057127 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 7.0902 0.7654 6.0053 0.8380 6.2790 5.8423 0.8810 0.8592 0.9099 8.3028 7.1884 0.8211 5.9235 0.8791 6.2764 5.7327 0.8710 0.8956 0.8959 8.4802 0.7779 0.7459 7.1512 0.8069 5.9259 0.8660 6.2938 5.6670 0.8798 0.8733 0.8931 8.3855 8.2447 0.7519 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0902 0.2346 -0.0053 0.1620 -0.2790 0.1577 0.1190 0.1408 0.0901 -0.3028 -0.1884 0.1789 0.0765 0.1209 -0.2764 0.2673 0.1290 0.1044 0.1041 -0.4802 0.2221 0.2541 -0.1512 0.1931 0.0741 0.1340 -0.2938 0.3330 0.1202 0.1267 0.1069 -0.3855 -0.2447 0.2481 3.5716 1.0529 3.8567 0.9999 3.9304 4.3367 1.0021 0.9979 1.0060 2.2097 3.2148 1.0219 3.8966 1.0081 3.9277 4.1264 0.9995 1.0058 1.0078 2.0206 0.9763 1.0144 3.2447 1.0031 3.8000 1.0052 3.9040 4.2351 1.0085 1.0083 1.0055 2.0738 2.2616 1.0112 3.5716 1.0529 3.8567 0.9999 3.9304 4.3367 1.0021 0.9979 1.0060 2.2097 3.2148 1.0219 3.8966 1.0081 3.9277 4.1264 0.9995 1.0058 1.0078 2.0206 0.9763 1.0144 3.2447 1.0031 3.8000 1.0052 3.9040 4.2351 1.0085 1.0083 1.0055 2.0738 2.2616 1.0112 -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 0.8680 0.8572 0.9374 0.8866 0.1363 0.9849 0.9820 0.9472 0.9783 0.9854 0.9660 2.0565 1.2423 0.9656 0.9073 1.0012 0.9790 0.9130 0.9916 0.9708 0.9782 1.7423 1.3246 0.9556 0.9180 0.9789 0.9446 0.9311 0.9749 0.9783 0.9826 1.9118 1.2964 0.9414 0 1 0 2 0 20 0 21 1 19 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.090164 0.234556 -0.005317 0.162044 -0.278958 0.157675 0.118976 0.140761 0.090147 -0.302827 -0.188367 0.178864 0.076525 0.120855 -0.276375 0.267300 0.129033 0.104357 0.104051 -0.480182 0.222066 0.254065 -0.151182 0.193121 0.074138 0.133955 -0.293843 0.333021 0.120198 0.126733 0.106885 -0.385475 -0.244729 0.248090 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 82.93 101.18 114.12 118.08 138.88 162.81 165.99 190.78 230.12 247.76 256.25 288.76 308.29 317.36 342.03 383.96 387.17 387.46 400.52 405.60 430.58 439.18 497.76 531.30 576.68 618.09 638.68 657.65 713.65 718.29 745.22 789.09 799.76 812.21 825.75 863.26 920.50 928.50 954.02 969.50 1018.36 1030.23 1073.47 1080.54 1113.19 1138.93 1144.07 1161.63 1165.24 1197.78 1224.36 1227.76 1285.90 1298.70 1328.06 1360.96 1374.78 1385.71 1400.42 1406.77 1430.60 1448.04 1452.05 1459.72 1509.55 1510.39 1512.22 1516.45 1525.29 1527.77 1553.85 1593.56 1596.64 1616.13 1664.03 1690.14 1735.71 1764.01 2889.74 2969.86 2976.89 2994.70 3018.71 3026.43 3033.13 3053.41 3053.75 3060.94 3063.63 3071.66 3087.48 3158.06 3415.41 3508.30 3524.26 3614.56 0.000255 0.000137 0.001962 0.000706 0.006760 0.001603 0.003710 0.001473 0.002264 0.005349 0.002882 0.001239 0.003884 0.004014 0.000356 0.000014 0.003572 0.004260 0.002088 0.000985 0.003634 0.002046 0.000394 0.000371 0.002725 0.002631 0.001146 0.006875 0.003806 0.003875 0.004157 0.005090 0.001057 0.000510 0.001598 0.000261 0.000436 0.000323 0.000131 0.000381 0.000396 0.000072 0.000482 0.000229 0.001528 0.000317 0.000282 0.003161 0.004909 0.003414 0.007519 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126.8327 127.5359 127.8748 128.0990 128.2236 128.5288 128.9498 129.2620 129.7034 129.7772 129.8601 130.1164 130.9517 131.4724 131.7975 132.3412 132.7447 133.2302 133.5023 133.6988 133.9664 134.2323 134.3274 134.4897 135.2215 135.4417 136.2151 136.7329 137.0479 137.1741 137.6374 137.8840 138.6687 138.8499 139.3410 139.9074 140.0180 140.0315 140.6000 140.8445 141.0310 141.2461 141.5306 141.9163 142.0298 142.6492 142.8071 143.1145 143.5946 143.8064 144.0323 144.3765 144.4931 145.1443 145.2099 145.3455 145.5114 145.9339 146.1677 146.4636 146.6297 146.8223 147.1066 147.4192 147.6461 148.1500 148.6688 148.8022 149.3237 149.8007 149.8645 150.6021 151.0055 151.0814 151.1434 151.7117 152.2000 152.4164 152.7905 153.1266 153.3314 153.5568 153.9366 154.2602 154.4639 154.5557 155.0160 155.3902 155.7854 156.1174 156.6939 157.0928 157.6273 158.7946 159.1948 160.0327 160.7686 161.4855 162.0850 163.3141 163.5927 164.4119 164.6846 165.6677 167.6126 168.1922 168.9800 169.1329 169.3107 172.6560 173.3736 173.8842 174.3624 174.7775 175.3924 175.7727 176.1998 176.5485 176.6327 177.7554 178.5529 178.8502 179.2402 180.1276 181.2183 181.6728 183.2481 184.4190 185.2260 185.7023 186.4706 187.5499 187.7104 190.1820 191.9110 193.2397 194.0135 194.7803 194.8820 196.7546 198.2453 202.6680 204.2432 626.4783 628.0721 629.2956 635.8180 636.4322 639.6772 643.8440 644.5683 644.8744 895.5163 896.4335 900.8016 1195.4461 1195.6875 1197.3737 1200.8561 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.067801 0.242989 0.017518 0.163873 -0.299366 0.129741 0.119148 0.139557 0.098550 -0.299212 -0.162422 0.172851 0.075044 0.116710 -0.277644 0.280304 0.128733 0.103516 0.102193 -0.481925 0.221965 0.252137 -0.156368 0.186280 0.078736 0.127694 -0.295650 0.319306 0.118035 0.127083 0.104106 -0.379949 -0.242655 0.236921 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.607530 0.010030 -0.055809 0.043894 0.026603 -0.388947 0.027249 0.036515 0.019939 0.130109 0.332769 -0.022884 -0.110772 0.035426 0.035699 -0.361046 0.026637 0.021614 0.025548 0.072894 0.041160 0.041404 0.364430 -0.006599 -0.104937 0.047743 0.039673 -0.406882 0.017419 0.024451 0.021233 0.092251 0.393926 -0.078270 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 7.0678 0.7570 5.9825 0.8361 6.2994 5.8703 0.8809 0.8604 0.9015 8.2992 7.1624 0.8271 5.9250 0.8833 6.2776 5.7197 0.8713 0.8965 0.8978 8.4819 0.7780 0.7479 7.1564 0.8137 5.9213 0.8723 6.2957 5.6807 0.8820 0.8729 0.8959 8.3799 8.2427 0.7631 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0678 0.2430 0.0175 0.1639 -0.2994 0.1297 0.1191 0.1396 0.0985 -0.2992 -0.1624 0.1729 0.0750 0.1167 -0.2776 0.2803 0.1287 0.1035 0.1022 -0.4819 0.2220 0.2521 -0.1564 0.1863 0.0787 0.1277 -0.2957 0.3193 0.1180 0.1271 0.1041 -0.3799 -0.2427 0.2369 3.6112 1.0352 3.8322 1.0005 3.9270 4.3856 1.0043 0.9988 1.0088 2.2122 3.2244 1.0237 3.9057 1.0121 3.9285 4.1392 1.0010 1.0063 1.0098 2.0237 0.9767 0.9938 3.2489 1.0077 3.7997 1.0087 3.9091 4.2712 1.0094 1.0104 1.0070 2.0886 2.2550 1.0212 3.6112 1.0352 3.8322 1.0005 3.9270 4.3856 1.0043 0.9988 1.0088 2.2122 3.2244 1.0237 3.9057 1.0121 3.9285 4.1392 1.0010 1.0063 1.0098 2.0237 0.9767 0.9938 3.2489 1.0077 3.7997 1.0087 3.9091 4.2712 1.0094 1.0104 1.0070 2.0886 2.2550 1.0212 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 0.8859 0.8467 0.9402 0.9017 0.1054 0.9876 0.9688 0.9569 0.9776 0.9908 0.9692 2.0556 1.2500 0.9707 0.9198 1.0033 0.9764 0.9193 0.9934 0.9733 0.9785 1.7636 1.3239 0.9617 0.9209 0.9811 0.9450 0.9330 0.9763 0.9792 0.9848 1.9641 1.2864 0.9511 0 1 0 2 0 20 0 21 1 19 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.065198802 -819.425605200461 -8.03224 8.43810 0.40586 -7.08345 5.47377 -1.60967 -0.81590 0.79310 -0.02281 1.66021 4.21991 298.15 1.00 232.26 -819.42560520 0.29445688 0.01467719 0.00141627 0.00141627 -819.11363858 0.01750974 0.29445688 0.31196662 -819.11363858 0.00094421 -819.11269437