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:-.6966,-.6599,1.9642;-.3381,.1925,2.236;.0407,-1.0786,1.4593;-2.7802,.8232,.1581;1.3402,-1.6116,.4409;1.6086,-.7142,.1214;-.3761,1.2864,-1.7656;-.2624,.6764,-2.5001;.8789,-2.0024,-.3079;-1.0608,.8628,-1.1966;-2.2181,.1118,-.1637;-1.6995,-.1704,.6236;1.8953,.8886,-.3598;1.0775,1.0837,-.8787;2.6157,.9141,-1.0072; 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 210.8733570928 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 3.392e-02 Time for diagonalization 0.008 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 0.021 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:-.6966,-.6599,1.9642;-.3381,.1925,2.236;.0407,-1.0786,1.4593;-2.7802,.8232,.1581;1.3402,-1.6116,.4409;1.6086,-.7142,.1214;-.3761,1.2864,-1.7656;-.2624,.6764,-2.5001;.8789,-2.0024,-.3079;-1.0608,.8628,-1.1966;-2.2181,.1118,-.1637;-1.6995,-.1704,.6236;1.8953,.8886,-.3598;1.0775,1.0837,-.8787;2.6157,.9141,-1.0072; 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 1116 GEPOL Volume 593.0722 GEPOL Surface-area 501.7655 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42646324 210.87335709 -592.29982033 -945.33147398 353.03165365 -0.05254877 -760.48261088 379.05614764 2.00625320 24.999990782297 24.999990782297 49.999981564594 -25.058025801947 -2.230700788381 -27.288726590328 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 -530.0569 -530.0436 -530.0343 -530.0237 -529.9933 -30.4067 -30.0889 -30.0815 -29.5975 -29.5436 -15.9022 -15.8631 -15.8126 -15.7541 -15.7064 -12.9355 -12.7970 -12.1927 -12.0633 -11.7232 -10.0315 -9.9672 -9.9500 -9.8571 -9.8261 3.1818 4.5999 4.8303 5.2737 5.6639 7.8334 8.4605 8.5827 9.7421 9.8056 22.1990 22.6490 23.5546 24.0650 24.6179 25.1711 25.5499 25.7332 26.2974 27.2153 27.3589 27.8179 28.4109 28.7147 29.0140 31.5429 31.6434 31.7415 32.3597 32.9089 33.2719 33.7874 34.0747 36.9899 37.6871 47.5408 47.7070 48.2193 48.2664 48.4493 48.5530 48.6141 48.7198 48.7587 48.8442 48.9633 49.0825 49.3733 49.4760 49.5578 51.4129 51.7809 53.7746 54.1809 54.2881 67.9406 68.2486 68.9492 69.3765 69.7290 74.2182 74.5220 75.0999 75.3781 75.7295 688.3135 688.3365 694.6892 694.8973 695.9705 -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 -0.914872 0.456469 0.458129 0.458999 -0.918520 0.459151 -0.917157 0.457959 0.456075 0.460733 -0.915945 0.457522 -0.917818 0.460511 0.458763 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 8.9149 0.5435 0.5419 0.5410 8.9185 0.5408 8.9172 0.5420 0.5439 0.5393 8.9159 0.5425 8.9178 0.5395 0.5412 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 -0.9149 0.4565 0.4581 0.4590 -0.9185 0.4592 -0.9172 0.4580 0.4561 0.4607 -0.9159 0.4575 -0.9178 0.4605 0.4588 1.6270 0.7761 0.8178 0.7733 1.6227 0.8174 1.6245 0.7743 0.7764 0.8152 1.6243 0.8189 1.6237 0.8154 0.7742 1.6270 0.7761 0.8178 0.7733 1.6227 0.8174 1.6245 0.7743 0.7764 0.8152 1.6243 0.8189 1.6237 0.8154 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7760 0.6553 0.1630 0.1642 0.7747 0.6482 0.7768 0.1672 0.7751 0.6524 0.1650 0.1633 0.6555 0.6489 0.7747 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004328156 -381.394633103995 0.15907 -0.01044 0.14863 0.46311 0.02664 0.48974 -1.26880 -0.03617 -1.30496 1.40174 3.56293 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:-.6976,-.6598,1.9534;-.3482,.1883,2.2467;.052,-1.0657,1.4586;-2.7779,.8275,.1622;1.3449,-1.6098,.4408;1.6091,-.7137,.119;-.375,1.285,-1.7624;-.2692,.6794,-2.5024;.884,-2.0045,-.3061;-1.0623,.8639,-1.1947;-2.2214,.1145,-.1657;-1.7025,-.1764,.6184;1.8974,.8957,-.3577;1.081,1.0764,-.882;2.611,.9017,-1.0042; 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 210.9654677146 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 3.377e-02 Time for diagonalization 0.006 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 0.019 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:-.6976,-.6598,1.9534;-.3482,.1883,2.2467;.052,-1.0657,1.4586;-2.7779,.8275,.1622;1.3449,-1.6098,.4408;1.6091,-.7137,.119;-.375,1.285,-1.7624;-.2692,.6794,-2.5024;.884,-2.0045,-.3061;-1.0623,.8639,-1.1947;-2.2214,.1145,-.1657;-1.7025,-.1764,.6184;1.8974,.8957,-.3577;1.081,1.0764,-.882;2.611,.9017,-1.0042; 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 592.6284 GEPOL Surface-area 501.3622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42657263 210.96546771 -592.39204035 -945.50633073 353.11429038 -0.05255917 -760.49956044 379.07298781 2.00620879 24.999994501626 24.999994501626 49.999989003252 -25.060391869455 -2.230925067482 -27.291316936937 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 -530.0377 -530.0325 -530.0304 -530.0144 -529.9990 -30.4184 -30.0995 -30.0944 -29.5999 -29.5658 -15.9146 -15.8671 -15.8137 -15.7708 -15.7120 -12.9411 -12.7962 -12.1930 -12.0792 -11.7254 -10.0341 -9.9648 -9.9543 -9.8601 -9.8291 3.1969 4.6145 4.8294 5.3034 5.6710 7.8402 8.4967 8.5916 9.7690 9.8273 22.2050 22.6440 23.5711 24.0899 24.6069 25.1668 25.5616 25.7574 26.3191 27.2379 27.3831 27.8459 28.4151 28.6993 29.0275 31.5473 31.6877 31.7573 32.3847 32.9279 33.2602 33.7597 34.1078 37.0070 37.6856 47.5578 47.6844 48.2206 48.2655 48.4319 48.5373 48.6231 48.7135 48.7498 48.8365 48.9697 49.0929 49.3727 49.4600 49.5529 51.4304 51.7870 53.7757 54.1904 54.2842 67.9987 68.3674 68.9450 69.4390 69.8607 74.2696 74.5539 75.1856 75.3576 75.8046 688.3408 688.3720 694.7452 694.9142 696.0038 -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 -0.914838 0.456612 0.458244 0.458870 -0.917997 0.459012 -0.917425 0.457945 0.456270 0.460775 -0.916320 0.457991 -0.917638 0.460209 0.458292 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 8.9148 0.5434 0.5418 0.5411 8.9180 0.5410 8.9174 0.5421 0.5437 0.5392 8.9163 0.5420 8.9176 0.5398 0.5417 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 -0.9148 0.4566 0.4582 0.4589 -0.9180 0.4590 -0.9174 0.4579 0.4563 0.4608 -0.9163 0.4580 -0.9176 0.4602 0.4583 1.6272 0.7760 0.8178 0.7734 1.6231 0.8176 1.6240 0.7743 0.7763 0.8152 1.6241 0.8185 1.6237 0.8159 0.7744 1.6272 0.7760 0.8178 0.7734 1.6231 0.8176 1.6240 0.7743 0.7763 0.8152 1.6241 0.8185 1.6237 0.8159 0.7744 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7760 0.6551 0.1633 0.1644 0.7748 0.6489 0.7767 0.1666 0.7752 0.6520 0.1651 0.1638 0.6547 0.6494 0.7752 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004328032 -381.394756973828 0.15017 -0.01048 0.13968 0.43735 0.02210 0.45944 -1.24982 -0.03185 -1.28168 1.36868 3.47892 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:-.7004,-.6607,1.9471;-.3506,.1835,2.2494;.048,-1.0631,1.4488;-2.7775,.8319,.1624;1.3512,-1.6085,.4446;1.6155,-.7132,.1241;-.3751,1.2827,-1.7596;-.2753,.6819,-2.5047;.8939,-2.0046,-.3037;-1.0639,.8619,-1.1932;-2.2246,.1162,-.1653;-1.7025,-.1725,.6179;1.9003,.9,-.3571;1.0806,1.0767,-.8766;2.6055,.8901,-1.0104; 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 210.9687520689 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 3.373e-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 0.006 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:-.7004,-.6607,1.9471;-.3506,.1835,2.2494;.048,-1.0631,1.4488;-2.7775,.8319,.1624;1.3512,-1.6085,.4446;1.6155,-.7132,.1241;-.3751,1.2827,-1.7596;-.2753,.6819,-2.5047;.8939,-2.0046,-.3037;-1.0639,.8619,-1.1932;-2.2246,.1162,-.1653;-1.7025,-.1725,.6179;1.9003,.9,-.3571;1.0806,1.0767,-.8766;2.6055,.8901,-1.0104; 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 1119 GEPOL Volume 592.4793 GEPOL Surface-area 501.3073 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42660086 210.96875207 -592.39535293 -945.50869289 353.11333997 -0.05267747 -760.51187135 379.08527049 2.00617626 24.999995389959 24.999995389959 49.999990779919 -25.061700153748 -2.231017261203 -27.292717414951 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 -530.0441 -530.0324 -530.0270 -530.0214 -530.0112 -30.4259 -30.1097 -30.0983 -29.6000 -29.5798 -15.9212 -15.8736 -15.8111 -15.7810 -15.7202 -12.9438 -12.7964 -12.1969 -12.0897 -11.7291 -10.0346 -9.9654 -9.9538 -9.8611 -9.8420 3.2005 4.6177 4.8254 5.3143 5.6723 7.8371 8.5123 8.5954 9.7855 9.8278 22.2035 22.6466 23.5691 24.1034 24.5906 25.1651 25.5658 25.7725 26.3264 27.2425 27.3906 27.8509 28.4172 28.6982 29.0283 31.5704 31.7031 31.7698 32.3758 32.9284 33.2358 33.7546 34.1146 37.0153 37.7139 47.5587 47.6985 48.2197 48.2659 48.4186 48.5336 48.6238 48.7104 48.7450 48.8253 48.9763 49.0867 49.3749 49.4560 49.5474 51.4154 51.7891 53.7768 54.1938 54.2842 68.0233 68.3631 68.9367 69.4662 69.8950 74.3166 74.5888 75.1872 75.3810 75.8093 688.3508 688.3775 694.7739 694.9235 695.9989 -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 -0.915057 0.456937 0.458491 0.458736 -0.917706 0.458970 -0.917616 0.457838 0.456529 0.460712 -0.916594 0.458302 -0.917983 0.460153 0.458289 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 8.9151 0.5431 0.5415 0.5413 8.9177 0.5410 8.9176 0.5422 0.5435 0.5393 8.9166 0.5417 8.9180 0.5398 0.5417 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 -0.9151 0.4569 0.4585 0.4587 -0.9177 0.4590 -0.9176 0.4578 0.4565 0.4607 -0.9166 0.4583 -0.9180 0.4602 0.4583 1.6270 0.7757 0.8176 0.7735 1.6236 0.8177 1.6236 0.7744 0.7761 0.8153 1.6239 0.8181 1.6234 0.8161 0.7743 1.6270 0.7757 0.8176 0.7735 1.6236 0.8177 1.6236 0.7744 0.7761 0.8153 1.6239 0.8181 1.6234 0.8161 0.7743 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7758 0.6547 0.1638 0.1645 0.7749 0.6497 0.7765 0.1660 0.7753 0.6516 0.1649 0.1642 0.6539 0.6498 0.7753 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004327992 -381.394786532598 0.14200 -0.00963 0.13237 0.42714 0.01845 0.44559 -1.25320 -0.02890 -1.28211 1.36377 3.46642 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:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; 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 210.9291795748 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 3.377e-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 0.006 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:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; 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 1121 GEPOL Volume 592.4423 GEPOL Surface-area 501.2778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42661992 210.92917957 -592.35579950 -945.43329332 353.07749382 -0.05262094 -760.50868832 379.08206840 2.00618481 24.999999136384 24.999999136384 49.999998272767 -25.061456870691 -2.231017846668 -27.292474717358 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 -530.0454 -530.0285 -530.0214 -530.0144 -530.0113 -30.4235 -30.1060 -30.0971 -29.5960 -29.5787 -15.9122 -15.8686 -15.8110 -15.7827 -15.7263 -12.9452 -12.7923 -12.1916 -12.0930 -11.7248 -10.0344 -9.9650 -9.9523 -9.8573 -9.8387 3.2041 4.6156 4.8243 5.3165 5.6742 7.8394 8.5099 8.5921 9.7913 9.8301 22.2019 22.6465 23.5667 24.1142 24.5883 25.1582 25.5622 25.7703 26.3341 27.2444 27.3997 27.8407 28.4107 28.7051 29.0217 31.5636 31.6975 31.7830 32.3765 32.9287 33.2243 33.7547 34.1175 37.0082 37.7235 47.5608 47.6943 48.2239 48.2721 48.4173 48.5308 48.6348 48.7105 48.7498 48.8214 48.9819 49.0855 49.3721 49.4551 49.5461 51.4112 51.7917 53.7853 54.1909 54.2755 68.0224 68.3691 68.9105 69.4734 69.8962 74.3220 74.5476 75.1795 75.4103 75.8474 688.3456 688.3884 694.7692 694.9259 695.9987 -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 -0.914754 0.457116 0.458551 0.458643 -0.917425 0.458813 -0.917947 0.457726 0.456580 0.460691 -0.916897 0.458620 -0.917817 0.459954 0.458146 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 8.9148 0.5429 0.5414 0.5414 8.9174 0.5412 8.9179 0.5423 0.5434 0.5393 8.9169 0.5414 8.9178 0.5400 0.5419 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 -0.9148 0.4571 0.4586 0.4586 -0.9174 0.4588 -0.9179 0.4577 0.4566 0.4607 -0.9169 0.4586 -0.9178 0.4600 0.4581 1.6276 0.7755 0.8175 0.7736 1.6239 0.8179 1.6230 0.7745 0.7760 0.8154 1.6237 0.8178 1.6235 0.8163 0.7744 1.6276 0.7755 0.8175 0.7736 1.6239 0.8179 1.6230 0.7745 0.7760 0.8154 1.6237 0.8178 1.6235 0.8163 0.7744 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7756 0.6548 0.1643 0.1643 0.7750 0.6503 0.7765 0.1656 0.7754 0.6512 0.1646 0.1647 0.6530 0.6503 0.7754 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004324489 -381.394802371427 0.14679 -0.00951 0.13728 0.41310 0.01529 0.42838 -1.24025 -0.02406 -1.26431 1.34195 3.41098 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:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; 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 210.9291795748 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 3.377e-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:-.7031,-.6615,1.9389;-.357,.1819,2.2475;.051,-1.0639,1.4488;-2.7777,.8375,.1662;1.3579,-1.6093,.4475;1.621,-.7141,.1275;-.3774,1.2827,-1.7582;-.2801,.682,-2.5033;.9026,-2.0067,-.3013;-1.0664,.8636,-1.1907;-2.2282,.121,-.1658;-1.7057,-.1736,.6156;1.9004,.9025,-.3578;1.0819,1.0767,-.8797;2.606,.8837,-1.0113; 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 1121 GEPOL Volume 592.4423 GEPOL Surface-area 501.2778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42663048 210.92917957 -592.35581005 -945.43390131 353.07809126 -0.05262117 -760.50935585 379.08272537 2.00618310 24.999999135933 24.999999135933 49.999998271865 -25.061476127149 -2.231018524872 -27.292494652022 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 -530.0458 -530.0302 -530.0212 -530.0194 -530.0104 -30.4240 -30.1069 -30.0972 -29.5963 -29.5793 -15.9128 -15.8692 -15.8106 -15.7834 -15.7269 -12.9454 -12.7929 -12.1925 -12.0930 -11.7251 -10.0349 -9.9652 -9.9525 -9.8583 -9.8392 3.2039 4.6152 4.8243 5.3162 5.6741 7.8392 8.5095 8.5918 9.7911 9.8298 22.2016 22.6463 23.5665 24.1142 24.5880 25.1577 25.5619 25.7699 26.3341 27.2442 27.3993 27.8402 28.4104 28.7048 29.0216 31.5633 31.6970 31.7826 32.3764 32.9285 33.2233 33.7543 34.1172 37.0079 37.7232 47.5605 47.6937 48.2236 48.2721 48.4167 48.5304 48.6343 48.7102 48.7497 48.8210 48.9817 49.0850 49.3720 49.4547 49.5457 51.4108 51.7914 53.7850 54.1903 54.2753 68.0220 68.3687 68.9106 69.4730 69.8956 74.3216 74.5471 75.1796 75.4097 75.8471 688.3451 688.3869 694.7684 694.9248 695.9974 -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 -0.914758 0.457146 0.458536 0.458641 -0.917398 0.458826 -0.917938 0.457710 0.456579 0.460694 -0.916928 0.458650 -0.917899 0.459978 0.458162 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 8.9148 0.5429 0.5415 0.5414 8.9174 0.5412 8.9179 0.5423 0.5434 0.5393 8.9169 0.5414 8.9179 0.5400 0.5418 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 -0.9148 0.4571 0.4585 0.4586 -0.9174 0.4588 -0.9179 0.4577 0.4566 0.4607 -0.9169 0.4586 -0.9179 0.4600 0.4582 1.6276 0.7755 0.8175 0.7736 1.6239 0.8179 1.6231 0.7745 0.7760 0.8154 1.6237 0.8178 1.6233 0.8162 0.7744 1.6276 0.7755 0.8175 0.7736 1.6239 0.8179 1.6231 0.7745 0.7760 0.8154 1.6237 0.8178 1.6233 0.8162 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7756 0.6548 0.1643 0.1643 0.7750 0.6504 0.7765 0.1656 0.7754 0.6511 0.1646 0.1647 0.6530 0.6503 0.7754 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004324489 -381.394812929402 0.14679 -0.00951 0.13728 0.41310 0.01533 0.42843 -1.24025 -0.02393 -1.26418 1.34184 3.41069