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:2.0673,-.2263,.2936;1.6945,-1.0531,-.0823;1.966,-.3242,1.244;-1.9995,-1.2688,-.5036;-.1911,1.2637,-.3878;.6438,.8234,-.1271;.866,-2.4225,-.8311;.0131,-1.9664,-1.0087;-.5853,1.5841,.4468;1.2849,-2.5013,-1.6939;-1.4312,-.9824,-1.2252;-1.0448,-.1277,-.9165;-1.2702,2.2775,1.9823;-1.9239,2.913,1.6732;-.5375,2.8214,2.2898; 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 202.8202049453 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.568e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.0673,-.2263,.2936;1.6945,-1.0531,-.0823;1.966,-.3242,1.244;-1.9995,-1.2688,-.5036;-.1911,1.2637,-.3878;.6438,.8234,-.1271;.866,-2.4225,-.8311;.0131,-1.9664,-1.0087;-.5853,1.5841,.4468;1.2849,-2.5013,-1.6939;-1.4312,-.9824,-1.2252;-1.0448,-.1277,-.9165;-1.2702,2.2775,1.9823;-1.9239,2.913,1.6732;-.5375,2.8214,2.2898; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 600.7544 GEPOL Surface-area 510.5745 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42338741 202.82020495 -584.24359235 -929.60953628 345.36594393 -0.05565762 -760.49653800 379.07315059 2.00619996 24.999998792565 24.999998792565 49.999997585129 -25.059544316964 -2.228823002284 -27.288367319248 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 -530.4624 -530.0214 -529.9705 -529.9578 -529.7257 -30.4641 -30.2802 -29.8985 -29.7900 -29.3719 -16.0795 -15.9554 -15.7641 -15.7348 -15.5565 -12.9256 -12.6207 -12.2455 -12.0548 -11.7275 -10.2501 -9.9545 -9.9280 -9.8650 -9.6563 3.4108 4.0597 4.8769 5.2739 6.2735 6.7532 8.1519 8.9046 9.5459 9.6916 22.6649 22.9733 23.8053 23.8980 24.7173 25.1973 25.6126 25.9927 26.3087 27.0279 27.5512 27.7065 27.9004 28.4101 29.4814 31.0335 31.2078 31.4836 31.8360 32.0946 33.4319 33.8575 34.3414 36.9224 39.1006 45.9884 47.7952 48.2487 48.3630 48.4688 48.5128 48.6458 48.7372 48.7682 48.8825 49.0202 49.2851 49.3706 49.3869 49.6128 50.7690 53.2890 53.7464 54.1970 55.1351 65.0613 68.3658 68.8619 69.1719 71.0244 72.6028 74.1728 74.5274 75.0680 75.2043 686.3419 689.2757 693.1944 694.2463 696.3799 -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 -0.916264 0.454545 0.456031 0.456007 -0.951067 0.446283 -0.915457 0.455235 0.450209 0.458099 -0.920006 0.456831 -0.870130 0.470122 0.469559 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 8.9163 0.5455 0.5440 0.5440 8.9511 0.5537 8.9155 0.5448 0.5498 0.5419 8.9200 0.5432 8.8701 0.5299 0.5304 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 -0.9163 0.4545 0.4560 0.4560 -0.9511 0.4463 -0.9155 0.4552 0.4502 0.4581 -0.9200 0.4568 -0.8701 0.4701 0.4696 1.6182 0.8208 0.7763 0.7762 1.5848 0.8275 1.6227 0.8208 0.8221 0.7741 1.6174 0.8205 1.6760 0.7631 0.7639 1.6182 0.8208 0.7763 0.7762 1.5848 0.8275 1.6227 0.8208 0.8221 0.7741 1.6174 0.8205 1.6760 0.7631 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6650 0.7777 0.1466 0.1558 0.7773 0.6807 0.6878 0.1703 0.6607 0.7761 0.1595 0.1348 0.6494 0.7649 0.7649 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 10 8 12 10 11 12 13 12 14 -0.004003353 -381.392542703139 -0.47470 -0.13106 -0.60575 0.89934 0.19271 1.09205 1.38032 0.25575 1.63607 2.05821 5.23155 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:2.0672,-.2251,.2934;1.698,-1.053,-.0846;1.967,-.3277,1.2443;-1.9986,-1.2595,-.4958;-.188,1.2635,-.3907;.6436,.8211,-.1257;.8673,-2.4204,-.8304;.012,-1.9674,-1.0043;-.5827,1.5846,.4428;1.2798,-2.5004,-1.6959;-1.4295,-.9835,-1.2205;-1.0442,-.1245,-.9226;-1.2711,2.2736,1.9793;-1.925,2.9089,1.6708;-.5438,2.8202,2.2934; 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 202.9259675286 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.569e-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 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.0672,-.2251,.2934;1.698,-1.053,-.0846;1.967,-.3277,1.2443;-1.9986,-1.2595,-.4958;-.188,1.2635,-.3907;.6436,.8211,-.1257;.8673,-2.4204,-.8304;.012,-1.9674,-1.0043;-.5827,1.5846,.4428;1.2798,-2.5004,-1.6959;-1.4295,-.9835,-1.2205;-1.0442,-.1245,-.9226;-1.2711,2.2736,1.9793;-1.925,2.9089,1.6708;-.5438,2.8202,2.2934; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 600.5444 GEPOL Surface-area 510.3706 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42344198 202.92596753 -584.34940951 -929.82627119 345.47686168 -0.05554437 -760.50091854 379.07747656 2.00618862 25.000000168764 25.000000168764 50.000000337529 -25.060051712027 -2.228913193966 -27.288964905992 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 -530.4628 -530.0171 -529.9722 -529.9578 -529.7243 -30.4704 -30.2819 -29.8962 -29.7931 -29.3755 -16.0732 -15.9524 -15.7615 -15.7265 -15.5547 -12.9387 -12.6313 -12.2486 -12.0593 -11.7258 -10.2520 -9.9551 -9.9268 -9.8642 -9.6541 3.4144 4.0636 4.8757 5.2762 6.2758 6.7605 8.1598 8.9084 9.5614 9.6933 22.6433 22.9587 23.7887 23.8868 24.7093 25.1912 25.6105 25.9942 26.3143 27.0372 27.5542 27.7205 27.9160 28.4365 29.4904 31.0330 31.2263 31.4945 31.8377 32.0959 33.4272 33.8654 34.3439 36.9350 39.1157 45.9962 47.7881 48.2458 48.3638 48.4724 48.5038 48.6354 48.7383 48.7675 48.8828 49.0133 49.2791 49.3652 49.3834 49.6091 50.7723 53.2844 53.7565 54.1946 55.1501 65.0765 68.3544 68.8610 69.1412 71.0741 72.6141 74.1624 74.5706 75.1004 75.2359 686.3503 689.2828 693.1908 694.2602 696.3948 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 -0.916224 0.454645 0.456005 0.456032 -0.951240 0.446281 -0.915540 0.455371 0.450156 0.458035 -0.919905 0.456935 -0.870082 0.470044 0.469486 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 8.9162 0.5454 0.5440 0.5440 8.9512 0.5537 8.9155 0.5446 0.5498 0.5420 8.9199 0.5431 8.8701 0.5300 0.5305 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 -0.9162 0.4546 0.4560 0.4560 -0.9512 0.4463 -0.9155 0.4554 0.4502 0.4580 -0.9199 0.4569 -0.8701 0.4700 0.4695 1.6185 0.8206 0.7763 0.7762 1.5847 0.8277 1.6227 0.8207 0.8222 0.7741 1.6178 0.8204 1.6761 0.7631 0.7639 1.6185 0.8206 0.7763 0.7762 1.5847 0.8277 1.6227 0.8207 0.8222 0.7741 1.6178 0.8204 1.6761 0.7631 0.7639 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6647 0.7777 0.1471 0.1559 0.7773 0.6804 0.6881 0.1702 0.6604 0.7761 0.1597 0.1346 0.6495 0.7650 0.7651 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 10 8 12 10 11 12 13 12 14 -0.004005667 -381.392567429720 -0.48763 -0.13202 -0.61965 0.90404 0.19115 1.09519 1.38197 0.25477 1.63674 2.06454 5.24764 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:2.0687,-.2263,.292;1.6968,-1.0546,-.0844;1.969,-.3301,1.2438;-1.9976,-1.2521,-.4862;-.1805,1.2664,-.3977;.6491,.8213,-.1323;.8641,-2.4175,-.8294;.0102,-1.9611,-1.0033;-.5724,1.5847,.4374;1.2736,-2.4987,-1.696;-1.4293,-.9789,-1.2124;-1.0404,-.1226,-.9128;-1.2758,2.2647,1.9752;-1.9286,2.8995,1.664;-.555,2.8159,2.2957; 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 203.0771850044 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.546e-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 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.0687,-.2263,.292;1.6968,-1.0546,-.0844;1.969,-.3301,1.2438;-1.9976,-1.2521,-.4862;-.1805,1.2664,-.3977;.6491,.8213,-.1323;.8641,-2.4175,-.8294;.0102,-1.9611,-1.0033;-.5724,1.5847,.4374;1.2736,-2.4987,-1.696;-1.4293,-.9789,-1.2124;-1.0404,-.1226,-.9128;-1.2758,2.2647,1.9752;-1.9286,2.8995,1.664;-.555,2.8159,2.2957; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 600.2889 GEPOL Surface-area 510.1933 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42342929 203.07718500 -584.50061430 -930.11937547 345.61876117 -0.05573467 -760.50274553 379.07931624 2.00618370 24.999999692405 24.999999692405 49.999999384810 -25.060379976006 -2.229000163438 -27.289380139445 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 -530.4577 -530.0157 -529.9617 -529.9608 -529.7311 -30.4742 -30.2866 -29.8956 -29.7982 -29.3820 -16.0569 -15.9497 -15.7537 -15.7123 -15.5503 -12.9472 -12.6419 -12.2531 -12.0692 -11.7369 -10.2527 -9.9522 -9.9269 -9.8622 -9.6622 3.4153 4.0672 4.8762 5.2789 6.2774 6.7629 8.1652 8.9209 9.5713 9.7063 22.6261 22.9404 23.7809 23.8753 24.6986 25.1894 25.6222 26.0002 26.3185 27.0690 27.5523 27.7387 27.9489 28.4584 29.5042 31.0191 31.2459 31.5261 31.8436 32.1214 33.4343 33.8776 34.3379 36.9442 39.1048 46.0009 47.7768 48.2402 48.3611 48.4825 48.4975 48.6223 48.7405 48.7644 48.8860 49.0138 49.2837 49.3655 49.3823 49.6075 50.7602 53.2861 53.7530 54.1725 55.1680 65.0921 68.3750 68.8979 69.1823 71.0973 72.6018 74.1777 74.5887 75.1030 75.2399 686.3569 689.2989 693.2307 694.2865 696.4281 -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 -0.916263 0.454649 0.455911 0.456014 -0.950877 0.446273 -0.915545 0.455417 0.450122 0.457976 -0.919817 0.456949 -0.870080 0.469884 0.469388 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 8.9163 0.5454 0.5441 0.5440 8.9509 0.5537 8.9155 0.5446 0.5499 0.5420 8.9198 0.5431 8.8701 0.5301 0.5306 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 -0.9163 0.4546 0.4559 0.4560 -0.9509 0.4463 -0.9155 0.4554 0.4501 0.4580 -0.9198 0.4569 -0.8701 0.4699 0.4694 1.6185 0.8206 0.7764 0.7762 1.5853 0.8278 1.6229 0.8206 0.8221 0.7742 1.6180 0.8204 1.6760 0.7632 0.7639 1.6185 0.8206 0.7764 0.7762 1.5853 0.8278 1.6229 0.8206 0.8221 0.7742 1.6180 0.8204 1.6759 0.7632 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6642 0.7778 0.1474 0.1564 0.7774 0.6803 0.6886 0.1707 0.6599 0.7762 0.1602 0.1342 0.6490 0.7652 0.7653 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 10 8 12 10 11 12 13 12 14 -0.004011559 -381.392521245602 -0.49079 -0.13337 -0.62416 0.90364 0.18926 1.09290 1.39056 0.25322 1.64378 2.07027 5.26221 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2437;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5698,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2566,1.9736;-1.9335,2.8923,1.663;-.5581,2.8079,2.2891; 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 203.1537773164 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.550e-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 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2437;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5698,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2566,1.9736;-1.9335,2.8923,1.663;-.5581,2.8079,2.2891; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 600.3394 GEPOL Surface-area 510.3333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42346282 203.15377732 -584.57724014 -930.26778485 345.69054471 -0.05568740 -760.50087187 379.07740904 2.00618885 24.999999825220 24.999999825220 49.999999650440 -25.059992912614 -2.228989048244 -27.288981960858 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 -530.4559 -530.0131 -529.9852 -529.9542 -529.7285 -30.4702 -30.2864 -29.8971 -29.7951 -29.3786 -16.0480 -15.9405 -15.7473 -15.7148 -15.5491 -12.9488 -12.6425 -12.2577 -12.0756 -11.7395 -10.2505 -9.9522 -9.9272 -9.8642 -9.6576 3.4124 4.0688 4.8773 5.2804 6.2764 6.7600 8.1668 8.9196 9.5657 9.6949 22.6080 22.9374 23.7737 23.8688 24.7005 25.1799 25.6182 25.9938 26.3247 27.0689 27.5512 27.7413 27.9544 28.4700 29.5116 30.9992 31.2553 31.5298 31.8404 32.1145 33.4316 33.8847 34.3453 36.9735 39.1065 46.0035 47.7669 48.2390 48.3583 48.4878 48.4977 48.6222 48.7386 48.7665 48.8905 49.0180 49.2840 49.3659 49.3816 49.6056 50.7433 53.2864 53.7407 54.1647 55.1461 65.0932 68.3717 68.8748 69.1651 71.0567 72.5873 74.1577 74.6204 75.0941 75.2408 686.3559 689.2923 693.2217 694.2855 696.4271 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 -0.916480 0.454690 0.455894 0.456052 -0.950377 0.446413 -0.915615 0.455462 0.449907 0.457978 -0.919696 0.456840 -0.870108 0.469777 0.469264 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 8.9165 0.5453 0.5441 0.5439 8.9504 0.5536 8.9156 0.5445 0.5501 0.5420 8.9197 0.5432 8.8701 0.5302 0.5307 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 -0.9165 0.4547 0.4559 0.4561 -0.9504 0.4464 -0.9156 0.4555 0.4499 0.4580 -0.9197 0.4568 -0.8701 0.4698 0.4693 1.6183 0.8205 0.7764 0.7761 1.5861 0.8276 1.6230 0.8206 0.8223 0.7742 1.6183 0.8204 1.6758 0.7633 0.7640 1.6183 0.8205 0.7764 0.7761 1.5861 0.8276 1.6230 0.8206 0.8223 0.7742 1.6183 0.8204 1.6758 0.7633 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6638 0.7779 0.1474 0.1567 0.7773 0.6802 0.6891 0.1710 0.6595 0.7762 0.1606 0.1338 0.6488 0.7654 0.7654 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 10 8 12 10 11 12 13 12 14 -0.004015627 -381.392540363135 -0.49711 -0.13485 -0.63196 0.91408 0.18812 1.10219 1.38499 0.25067 1.63566 2.07113 5.26439 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2437;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5698,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2566,1.9736;-1.9335,2.8923,1.663;-.5581,2.8079,2.2891; 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 203.1537773164 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.550e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.0705,-.2281,.2928;1.6977,-1.0551,-.0859;1.9676,-.3338,1.2437;-1.9949,-1.2431,-.4748;-.1736,1.2684,-.4028;.656,.8246,-.1333;.8626,-2.4158,-.8282;.0065,-1.9611,-.9975;-.5698,1.5857,.4309;1.2688,-2.493,-1.6969;-1.4287,-.9769,-1.2055;-1.038,-.118,-.9146;-1.2811,2.2566,1.9736;-1.9335,2.8923,1.663;-.5581,2.8079,2.2891; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 600.3394 GEPOL Surface-area 510.3333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42351996 203.15377732 -584.57729728 -930.26744401 345.69014674 -0.05567019 -760.50155252 379.07803256 2.00618735 24.999999832020 24.999999832020 49.999999664040 -25.059904144791 -2.228982817611 -27.288886962401 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 -530.4642 -530.0178 -529.9635 -529.9609 -529.7392 -30.4730 -30.2869 -29.8951 -29.7972 -29.3808 -16.0502 -15.9413 -15.7495 -15.7117 -15.5514 -12.9491 -12.6446 -12.2560 -12.0770 -11.7401 -10.2534 -9.9525 -9.9258 -9.8636 -9.6605 3.4119 4.0679 4.8774 5.2795 6.2751 6.7593 8.1669 8.9196 9.5654 9.6932 22.6076 22.9364 23.7737 23.8681 24.7007 25.1793 25.6184 25.9929 26.3229 27.0679 27.5520 27.7401 27.9534 28.4709 29.5107 30.9977 31.2553 31.5294 31.8383 32.1126 33.4334 33.8834 34.3449 36.9714 39.1061 46.0026 47.7650 48.2393 48.3599 48.4857 48.4960 48.6203 48.7405 48.7651 48.8890 49.0168 49.2822 49.3658 49.3818 49.6057 50.7425 53.2851 53.7390 54.1631 55.1484 65.0913 68.3727 68.8741 69.1656 71.0548 72.5853 74.1584 74.6212 75.0928 75.2387 686.3534 689.2888 693.2283 694.2813 696.4228 -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 -0.916378 0.454667 0.455769 0.456016 -0.950328 0.446488 -0.915710 0.455601 0.449801 0.457948 -0.919771 0.456973 -0.870063 0.469753 0.469234 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 8.9164 0.5453 0.5442 0.5440 8.9503 0.5535 8.9157 0.5444 0.5502 0.5421 8.9198 0.5430 8.8701 0.5302 0.5308 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 -0.9164 0.4547 0.4558 0.4560 -0.9503 0.4465 -0.9157 0.4556 0.4498 0.4579 -0.9198 0.4570 -0.8701 0.4698 0.4692 1.6184 0.8206 0.7765 0.7762 1.5861 0.8275 1.6229 0.8204 0.8223 0.7742 1.6183 0.8203 1.6758 0.7633 0.7640 1.6184 0.8206 0.7765 0.7762 1.5861 0.8275 1.6229 0.8204 0.8223 0.7742 1.6183 0.8203 1.6758 0.7633 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6638 0.7780 0.1474 0.1568 0.7774 0.6801 0.6892 0.1711 0.6593 0.7762 0.1607 0.1338 0.6487 0.7654 0.7654 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 10 8 12 10 11 12 13 12 14 -0.004015627 -381.392597502031 -0.49711 -0.13479 -0.63190 0.91408 0.18803 1.10210 1.38499 0.25014 1.63513 2.07065 5.26317