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_ct_026_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1200.6641186063 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 5.916e-05 Time for diagonalization 0.088 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.364 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_ct_026_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1219.4306376781 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 5.567e-05 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.091 sec Total time needed 0.204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.397739753385 -819.401669974130 -819.401774355550 -819.401922955273 -819.402093127996 -819.402276600611 -819.402468059939 -819.402649241747 -819.402796924214 -819.402870560216 -819.402904615101 -819.402917548551 -819.402918228985 -819.402918243854 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 0.548209 0.044663 -0.066768 0.049631 0.025265 -0.363922 0.019071 0.046120 0.027940 0.114511 0.308964 0.007740 -0.126201 0.046051 0.026508 -0.303628 0.031284 0.009196 0.036193 0.164041 -0.097577 0.034370 0.362009 0.006453 -0.103325 0.050271 0.028567 -0.408114 0.023137 0.038342 0.023813 0.135878 0.323237 -0.061932 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 7.1133 0.7715 6.0184 0.8395 6.2883 5.7879 0.8870 0.8591 0.8802 8.2982 7.2142 0.8039 5.9883 0.8856 6.2874 5.6814 0.8674 0.9272 0.8688 8.4177 0.7844 0.7891 7.1335 0.8110 5.9606 0.8795 6.2529 5.7235 0.9062 0.8664 0.8891 8.2753 8.2892 0.7540 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 -0.1133 0.2285 -0.0184 0.1605 -0.2883 0.2121 0.1130 0.1409 0.1198 -0.2982 -0.2142 0.1961 0.0117 0.1144 -0.2874 0.3186 0.1326 0.0728 0.1312 -0.4177 0.2156 0.2109 -0.1335 0.1890 0.0394 0.1205 -0.2529 0.2765 0.0938 0.1336 0.1109 -0.2753 -0.2892 0.2460 3.4822 0.9771 3.7636 1.0160 3.9103 4.2922 0.9978 1.0042 0.9992 2.2161 3.0574 1.0127 3.8938 1.0004 3.9333 4.1081 0.9972 1.0062 1.0167 2.1137 1.1255 0.9874 3.3184 1.0089 3.7638 1.0247 3.9570 4.3436 1.0028 1.0106 1.0004 2.2296 2.1803 1.0108 3.4822 0.9771 3.7636 1.0160 3.9103 4.2922 0.9978 1.0042 0.9992 2.2161 3.0574 1.0127 3.8938 1.0004 3.9333 4.1081 0.9972 1.0062 1.0167 2.1137 1.1255 0.9874 3.3184 1.0089 3.7638 1.0247 3.9570 4.3436 1.0028 1.0106 1.0004 2.2296 2.1803 1.0108 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 0.9425 0.8406 0.7481 0.9470 0.9969 0.9683 0.9232 0.9710 0.9721 0.9817 2.1225 1.1758 0.9435 0.9166 1.0018 0.9498 0.9337 0.9919 0.9748 0.9738 1.6826 1.3930 0.3370 0.9509 0.8575 0.9665 0.9909 0.9351 0.9742 0.9719 0.9896 2.1376 1.2186 0.9442 0 1 0 2 0 20 0 21 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 19 20 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 -0.113342 0.228531 -0.018442 0.160467 -0.288284 0.212098 0.113025 0.140883 0.119800 -0.298169 -0.214186 0.196052 0.011736 0.114441 -0.287367 0.318576 0.132612 0.072783 0.131231 -0.417688 0.215607 0.210937 -0.133488 0.188996 0.039407 0.120534 -0.252944 0.276469 0.093808 0.133558 0.110882 -0.275346 -0.289177 0.246000 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 63.95 77.57 95.55 102.84 116.68 120.86 144.06 187.85 220.43 238.82 267.14 271.36 294.20 320.57 347.16 368.31 377.52 386.21 402.97 423.00 451.49 480.86 518.54 528.23 560.41 584.96 676.93 687.09 708.97 717.52 727.12 761.23 789.60 796.75 806.00 841.35 891.57 934.60 952.67 993.74 1025.21 1059.66 1078.23 1081.11 1125.58 1140.38 1149.80 1160.91 1178.76 1198.28 1218.25 1241.67 1291.12 1347.34 1357.99 1368.29 1369.88 1393.07 1407.99 1411.33 1443.18 1447.59 1448.26 1454.63 1508.01 1510.31 1511.96 1515.78 1518.32 1527.66 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75.6858 75.8202 75.9358 76.2504 76.6405 76.7590 77.0284 77.1898 77.2342 77.4952 77.7416 77.9798 78.1451 78.3448 78.5267 78.5964 78.8089 79.1222 79.2468 79.5864 80.1012 80.2453 80.3641 80.6803 80.9101 81.1770 81.4180 81.4953 81.5717 81.6896 82.2552 82.3488 82.6342 82.7775 82.9222 83.0818 83.3158 83.4366 83.6394 83.8026 83.9270 84.2290 84.4798 84.6594 84.8554 85.1878 85.3799 85.5513 85.8160 85.9344 86.1820 86.2314 86.5640 86.8326 86.9250 87.2983 87.4969 87.7830 88.0825 88.2563 88.5888 88.9096 89.0705 89.1423 89.3875 89.6104 90.0046 90.1938 90.2389 90.5103 90.6652 90.7757 90.9272 91.2324 91.3238 91.5465 91.8060 91.9955 92.1150 92.5946 92.6826 93.1517 93.2025 93.6363 93.6899 93.9245 94.1774 94.4067 94.5861 94.6829 94.9918 95.1694 95.2972 95.5511 95.8771 95.9990 96.3127 96.5649 96.8633 97.3520 97.3759 97.6151 97.7708 97.9696 98.1686 98.3055 98.6339 98.8878 99.1192 99.2329 99.4537 99.6850 100.2587 100.6366 100.6793 100.9269 101.2190 101.4646 101.7039 102.1958 102.2671 102.4731 102.5927 102.8935 103.3323 103.5039 103.8398 104.2921 104.5341 104.6073 105.1259 105.4259 105.5429 105.8357 106.0395 106.2402 106.4540 106.9093 106.9466 107.1920 107.4816 107.7123 107.7794 108.0988 108.2035 108.4217 108.6779 109.0501 109.2640 109.3434 109.5031 109.5997 110.0273 110.1229 110.4080 110.8291 110.8419 110.9786 111.2667 111.3900 111.6449 111.8433 112.0106 112.1083 112.2594 112.4913 112.7493 113.1601 113.2503 113.7332 113.8904 114.2155 114.4248 114.5367 115.0069 115.2146 115.3461 115.7713 115.9536 116.0847 116.4671 116.6510 116.9089 117.1333 117.5619 117.8422 118.1596 118.1841 118.6990 118.8690 119.4456 119.9484 120.3949 120.7175 121.0750 121.4193 121.5632 121.9256 122.5170 122.5885 122.6575 123.0221 123.3813 123.6376 124.1761 124.4196 125.1939 125.4677 125.6727 126.1165 126.5445 126.6932 127.1910 127.3684 127.5976 127.8842 128.0089 128.4300 128.7704 129.3934 129.7716 130.0049 130.3716 130.7076 130.9323 131.1585 131.5309 131.8215 132.4313 132.8133 132.9700 133.6566 134.1204 134.2778 134.4867 134.7053 135.2360 135.4688 136.4241 136.5274 137.0392 137.4654 137.8222 138.2073 138.7989 139.2275 139.7162 139.9698 140.1341 140.4264 140.5871 141.2183 141.3411 141.6850 141.8674 141.9764 142.1422 142.5995 142.9766 143.1419 143.7515 144.0031 144.1164 144.5967 144.8493 144.9622 145.1774 145.7188 146.0863 146.1654 146.7753 146.9905 147.1850 147.6005 147.6860 148.2228 148.3736 148.4795 149.1031 149.1785 149.7472 149.8774 150.1625 150.2200 150.7591 151.0098 151.4311 151.7309 152.1060 152.6558 153.1721 153.2576 153.5238 154.0412 154.3066 154.4891 154.8316 154.9774 155.1390 155.7600 155.9810 156.4917 156.8654 157.5891 157.7322 158.7677 159.9198 160.2632 161.6179 162.2849 163.1121 163.3256 164.5042 165.0877 166.0083 167.5642 167.8494 168.0818 169.5459 171.0228 172.6965 173.1379 173.3413 173.8478 175.0138 175.5549 175.9632 176.4282 176.5673 177.0891 177.7732 178.1042 179.2881 179.4382 179.9803 182.0835 182.9515 183.2442 184.9771 185.8102 186.3307 186.6837 186.8654 187.2135 189.2795 190.6589 193.3921 193.7250 194.8093 195.7468 197.3520 203.1561 204.4759 205.9808 623.4811 628.6193 629.1463 635.4729 636.6465 639.5622 643.5154 643.5932 644.9851 896.9100 899.2251 901.2739 1193.9264 1194.7874 1196.4866 1200.8981 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 -0.084918 0.227785 -0.020474 0.157591 -0.293354 0.212349 0.112323 0.142095 0.121586 -0.294005 -0.208918 0.193257 0.012797 0.111131 -0.292949 0.315918 0.133022 0.074039 0.131785 -0.414656 0.209986 0.206503 -0.140321 0.183089 0.063255 0.126868 -0.297649 0.267237 0.105253 0.133121 0.120265 -0.264561 -0.286681 0.237231 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 0.579319 0.041369 -0.064031 0.046313 0.036358 -0.380253 0.015398 0.042728 0.023919 0.128887 0.326490 -0.001426 -0.126062 0.042038 0.035623 -0.328447 0.027400 0.004918 0.032789 0.175958 -0.097179 0.029882 0.371329 -0.005253 -0.105291 0.046963 0.039882 -0.434021 0.020730 0.036110 0.022167 0.148138 0.349950 -0.082694 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 7.0849 0.7722 6.0205 0.8424 6.2934 5.7877 0.8877 0.8579 0.8784 8.2940 7.2089 0.8067 5.9872 0.8889 6.2929 5.6841 0.8670 0.9260 0.8682 8.4147 0.7900 0.7935 7.1403 0.8169 5.9367 0.8731 6.2976 5.7328 0.8947 0.8669 0.8797 8.2646 8.2867 0.7628 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 -0.0849 0.2278 -0.0205 0.1576 -0.2934 0.2123 0.1123 0.1421 0.1216 -0.2940 -0.2089 0.1933 0.0128 0.1111 -0.2929 0.3159 0.1330 0.0740 0.1318 -0.4147 0.2100 0.2065 -0.1403 0.1831 0.0633 0.1269 -0.2976 0.2672 0.1053 0.1331 0.1203 -0.2646 -0.2867 0.2372 3.5053 0.9786 3.7723 1.0196 3.9076 4.3054 0.9979 1.0068 0.9996 2.2220 3.0702 1.0167 3.8888 1.0021 3.9400 4.1081 0.9983 1.0055 1.0182 2.1153 1.1316 0.9911 3.3134 1.0127 3.7807 1.0223 3.9215 4.3173 0.9997 1.0090 0.9993 2.2537 2.1761 1.0182 3.5053 0.9786 3.7723 1.0196 3.9076 4.3054 0.9979 1.0068 0.9996 2.2220 3.0702 1.0167 3.8888 1.0021 3.9400 4.1081 0.9983 1.0055 1.0182 2.1153 1.1316 0.9911 3.3134 1.0127 3.7807 1.0223 3.9215 4.3173 0.9997 1.0090 0.9993 2.2537 2.1761 1.0182 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 0.9423 0.8372 0.7738 0.9511 1.0012 0.9686 0.9246 0.9708 0.9727 0.9841 2.1254 1.1899 0.9472 0.9168 1.0054 0.9489 0.9343 0.9950 0.9738 0.9745 1.7104 1.3800 0.3171 0.9590 0.8771 0.9968 0.9638 0.9039 0.9701 0.9783 0.9922 2.1693 1.1976 0.9518 0 1 0 2 0 20 0 21 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 19 20 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.062226106 -819.402918274177 6.54103 -5.26297 1.27807 -0.38846 0.88193 0.49347 6.31060 -4.90900 1.40160 1.95996 4.98183 298.15 1.00 232.26 -819.40291827 0.29290040 0.01503206 0.00141627 0.00141627 -819.09215327 0.01786461 0.29290040 0.31076500 -819.09215327 0.00094421 -819.09120906