Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.298,.7493,2.0919;-.7187,-.0719,1.7335;.2255,.4672,2.8431;-2.3246,-1.4126,1.0771;-.6871,-1.5283,-1.4787;-.0057,-.8411,-1.6842;1.1797,.3302,-1.9137;2.0844,.013,-1.9415;-.3433,-2.3522,-1.8286;1.1479,.9666,-1.1566;-1.3672,-1.4575,1.0859;-1.0983,-1.5291,.1372;1.1188,1.9387,.1903;.6822,2.7767,.0317;.6119,1.5051,.9209; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.6401723763 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.073e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.298,.7493,2.0919;-.7187,-.0719,1.7335;.2255,.4672,2.8431;-2.3246,-1.4126,1.0771;-.6871,-1.5283,-1.4787;-.0057,-.8411,-1.6842;1.1797,.3302,-1.9137;2.0844,.013,-1.9415;-.3433,-2.3522,-1.8286;1.1479,.9666,-1.1566;-1.3672,-1.4575,1.0859;-1.0983,-1.5291,.1372;1.1188,1.9387,.1903;.6822,2.7767,.0317;.6119,1.5051,.9209; -381.39485389 207.64017238 -589.03502627 -939.27267372 350.23764745 -760.56219684 379.16734295 2.00587474 25.000007015696 25.000007015696 50.000014031393 -25.065529905309 -2.231697862384 -27.297227767693 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -529.9208 -529.9127 -529.8711 -529.8566 -529.8407 -30.3446 -30.0266 -30.0109 -29.4926 -29.4492 -16.0529 -15.9166 -15.8958 -15.8731 -15.7762 -13.0374 -12.9647 -11.7567 -11.6526 -10.9185 -9.8784 -9.7886 -9.7404 -9.7290 -9.6075 3.2195 4.0593 4.1409 4.9268 4.9634 7.5694 8.8919 8.9519 10.3660 10.4372 22.6263 23.0644 23.5116 23.6221 24.4016 25.0745 25.6445 25.9795 26.1416 27.0125 27.4851 27.7517 27.8397 28.8282 29.1119 31.7481 31.9482 32.7777 33.1857 33.2895 33.3533 33.8218 34.1294 36.4481 36.5763 47.6865 47.8457 48.3783 48.5224 48.6688 48.7929 48.8613 48.9561 48.9844 49.0001 49.1829 49.2048 49.7641 49.7967 49.8905 52.5419 52.6926 53.5786 54.3889 54.4333 68.5940 69.3680 69.5833 69.6386 70.1286 74.8366 75.9116 76.1258 77.1652 77.3423 688.6596 688.7294 695.3024 695.4258 696.2113 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881375 0.461535 0.418379 0.419221 -0.879506 0.463885 -0.878655 0.413943 0.415578 0.462578 -0.878881 0.463065 -0.881583 0.419645 0.462171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8814 0.5385 0.5816 0.5808 8.8795 0.5361 8.8787 0.5861 0.5844 0.5374 8.8789 0.5369 8.8816 0.5804 0.5378 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8814 0.4615 0.4184 0.4192 -0.8795 0.4639 -0.8787 0.4139 0.4156 0.4626 -0.8789 0.4631 -0.8816 0.4196 0.4622 1.6474 0.8131 0.8048 0.8040 1.6479 0.8106 1.6480 0.8084 0.8075 0.8117 1.6530 0.8115 1.6487 0.8039 0.8125 1.6474 0.8131 0.8048 0.8040 1.6479 0.8106 1.6480 0.8084 0.8075 0.8117 1.6530 0.8115 1.6487 0.8039 0.8125 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 0.6392 0.8049 0.1712 0.1737 0.8045 0.6424 0.8064 0.1682 0.1673 0.8083 0.6403 0.1716 0.6428 0.8040 0.6408 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003982420 -381.362693811341 0.30716 -0.05814 0.24902 -0.45182 0.05343 -0.39840 0.15067 -0.01060 0.14007 0.49025 1.24613 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.4791;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.945;-.34,-2.3535,-1.8249;1.1483,.966,-1.1569;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9384,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.6276070838 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.078e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.4791;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.945;-.34,-2.3535,-1.8249;1.1483,.966,-1.1569;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9384,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; -381.39484380 207.62760708 -589.02245089 -939.24260094 350.22015005 -760.56778542 379.17294161 2.00585986 25.000006815306 25.000006815306 50.000013630613 -25.066241189658 -2.231722538799 -27.297963728456 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -529.9177 -529.9108 -529.8747 -529.8584 -529.8427 -30.3487 -30.0301 -30.0177 -29.4980 -29.4560 -16.0619 -15.9186 -15.8923 -15.8690 -15.7823 -13.0382 -12.9699 -11.7589 -11.6590 -10.9242 -9.8819 -9.7885 -9.7428 -9.7299 -9.6104 3.2214 4.0617 4.1422 4.9297 4.9669 7.5684 8.8955 8.9473 10.3687 10.4287 22.6267 23.0629 23.5079 23.6199 24.4032 25.0827 25.6440 25.9904 26.1490 27.0192 27.4808 27.7587 27.8479 28.8363 29.1185 31.7462 31.9526 32.7798 33.1769 33.2905 33.3482 33.8227 34.1281 36.4498 36.5801 47.6827 47.8400 48.3746 48.5162 48.6620 48.7939 48.8614 48.9489 48.9800 48.9962 49.1787 49.2031 49.7612 49.7925 49.8841 52.5425 52.6952 53.5810 54.3968 54.4337 68.6073 69.3761 69.5796 69.6273 70.1555 74.8569 75.9307 76.1104 77.1650 77.3148 688.6601 688.7314 695.3015 695.4196 696.2026 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881161 0.461373 0.418425 0.419120 -0.879759 0.464174 -0.878776 0.414112 0.415785 0.462400 -0.878844 0.462934 -0.881378 0.419563 0.462031 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5386 0.5816 0.5809 8.8798 0.5358 8.8788 0.5859 0.5842 0.5376 8.8788 0.5371 8.8814 0.5804 0.5380 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8812 0.4614 0.4184 0.4191 -0.8798 0.4642 -0.8788 0.4141 0.4158 0.4624 -0.8788 0.4629 -0.8814 0.4196 0.4620 1.6477 0.8133 0.8048 0.8041 1.6477 0.8104 1.6479 0.8082 0.8073 0.8119 1.6530 0.8116 1.6489 0.8039 0.8126 1.6477 0.8133 0.8048 0.8041 1.6477 0.8104 1.6479 0.8082 0.8073 0.8119 1.6530 0.8116 1.6489 0.8039 0.8126 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 0.6397 0.8049 0.1710 0.1734 0.8046 0.6425 0.8062 0.1682 0.1670 0.8082 0.6407 0.1715 0.6430 0.8041 0.6412 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003982188 -381.362696233834 0.30738 -0.05635 0.25103 -0.44824 0.05257 -0.39567 0.14734 -0.01117 0.13617 0.48797 1.24032 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.4791;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.945;-.34,-2.3535,-1.8249;1.1483,.966,-1.1569;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9384,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.6276070838 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.078e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.4791;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.945;-.34,-2.3535,-1.8249;1.1483,.966,-1.1569;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9384,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; -381.39483244 207.62760708 -589.02243952 -939.24190893 350.21946940 -760.56704830 379.17221586 2.00586176 25.000006815512 25.000006815512 50.000013631025 -25.066220289629 -2.231721754538 -27.297942044167 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -529.9127 -529.9109 -529.8742 -529.8592 -529.8405 -30.3482 -30.0297 -30.0170 -29.4972 -29.4558 -16.0610 -15.9183 -15.8923 -15.8691 -15.7816 -13.0379 -12.9693 -11.7582 -11.6588 -10.9238 -9.8806 -9.7886 -9.7426 -9.7299 -9.6093 3.2216 4.0619 4.1423 4.9299 4.9670 7.5687 8.8959 8.9476 10.3692 10.4288 22.6271 23.0630 23.5080 23.6199 24.4035 25.0830 25.6448 25.9904 26.1490 27.0195 27.4812 27.7590 27.8480 28.8364 29.1190 31.7467 31.9531 32.7802 33.1770 33.2911 33.3488 33.8230 34.1285 36.4501 36.5805 47.6832 47.8404 48.3749 48.5163 48.6628 48.7940 48.8615 48.9496 48.9804 48.9966 49.1793 49.2033 49.7617 49.7929 49.8843 52.5427 52.6957 53.5814 54.3971 54.4342 68.6079 69.3763 69.5796 69.6274 70.1564 74.8575 75.9311 76.1106 77.1655 77.3149 688.6604 688.7335 695.3039 695.4199 696.2033 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881153 0.461373 0.418421 0.419123 -0.879689 0.464148 -0.878748 0.414099 0.415753 0.462391 -0.878858 0.462931 -0.881392 0.419568 0.462034 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5386 0.5816 0.5809 8.8797 0.5359 8.8787 0.5859 0.5842 0.5376 8.8789 0.5371 8.8814 0.5804 0.5380 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8812 0.4614 0.4184 0.4191 -0.8797 0.4641 -0.8787 0.4141 0.4158 0.4624 -0.8789 0.4629 -0.8814 0.4196 0.4620 1.6477 0.8133 0.8048 0.8040 1.6478 0.8104 1.6479 0.8082 0.8073 0.8119 1.6529 0.8116 1.6489 0.8039 0.8126 1.6477 0.8133 0.8048 0.8040 1.6478 0.8104 1.6479 0.8082 0.8073 0.8119 1.6529 0.8116 1.6489 0.8039 0.8126 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 0.6397 0.8049 0.1710 0.1734 0.8046 0.6425 0.8062 0.1682 0.1670 0.8082 0.6407 0.1714 0.6430 0.8041 0.6411 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003982188 -381.362684869359 0.30738 -0.05642 0.25096 -0.44824 0.05259 -0.39565 0.14734 -0.01120 0.13614 0.48791 1.24016