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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0534,.1028,1.9694;.2415,.5826,1.7311;.7804,-.8374,1.9369;1.8873,.1049,.425;-.5973,2.4479,-1.4143;-.9461,2.1051,-.567;-1.4699,-1.2923,-.2948;-.8973,-.9663,-1.0382;.3084,2.7052,-1.2035;-2.2536,-1.6726,-.7039;2.3221,.0504,-.4561;2.5769,.9558,-.6561;.1427,-.2001,-2.1124;-.1841,.7167,-2.0324;.9612,-.183,-1.5678;.2008,-2.5162,1.5218;.9465,-2.8299,.9991;-.438,-2.1909,.8568;-1.3998,1.1745,.9161;-1.5842,.2921,.5294;-2.185,1.4055,1.4237; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.3946844586 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 3.330e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0534,.1028,1.9694;.2415,.5826,1.7311;.7804,-.8374,1.9369;1.8873,.1049,.425;-.5973,2.4479,-1.4143;-.9461,2.1051,-.567;-1.4699,-1.2923,-.2948;-.8973,-.9663,-1.0382;.3084,2.7052,-1.2035;-2.2536,-1.6726,-.7039;2.3221,.0504,-.4561;2.5769,.9558,-.6561;.1427,-.2001,-2.1124;-.1841,.7167,-2.0324;.9612,-.183,-1.5678;.2008,-2.5162,1.5218;.9465,-2.8299,.9991;-.438,-2.1909,.8568;-1.3998,1.1745,.9161;-1.5842,.2921,.5294;-2.185,1.4055,1.4237; 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 1523 GEPOL Volume 819.7568 GEPOL Surface-area 664.0366 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00999710 394.39468446 -928.40468156 -1521.21023699 592.80555543 -0.06532690 -1064.65819243 530.64819534 2.00633527 34.999993732066 34.999993732066 69.999987464132 -35.074741207753 -3.125889542120 -38.200630749873 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3923 -530.3309 -530.0593 -530.0447 -529.9914 -529.8711 -529.8469 -30.5833 -30.2071 -30.1119 -30.0729 -29.9071 -29.5446 -29.4654 -16.4347 -15.9797 -15.8752 -15.7921 -15.7139 -15.5735 -15.5423 -13.1659 -12.8156 -12.6954 -12.2951 -12.1174 -12.0235 -11.5886 -10.2545 -10.1710 -9.9715 -9.9344 -9.8846 -9.8089 -9.7587 2.7745 4.0868 4.4519 4.9910 5.7760 6.4426 6.5313 8.0100 8.2071 8.7200 8.8712 9.1101 9.6532 9.6602 22.1515 22.9243 23.0884 23.4478 23.5907 24.3455 24.6361 25.2200 25.2981 26.0454 26.1849 26.6270 26.9198 27.1650 27.4780 28.0742 28.5484 29.0204 29.1382 30.0606 30.6316 30.8583 31.0895 31.5291 32.1949 32.2083 32.6912 33.5258 33.6494 34.4928 34.9919 36.2702 37.7600 38.4300 39.5683 46.6878 47.4135 48.0352 48.1540 48.2256 48.3374 48.4293 48.4499 48.5841 48.6694 48.7683 48.8360 48.8642 48.9322 48.9896 49.1362 49.3982 49.5096 49.5754 49.9571 51.2909 51.3467 52.6571 53.6456 53.9875 54.1117 55.1157 55.6819 67.6355 68.2102 68.5821 68.9320 69.1890 70.1334 70.4916 73.1877 73.8576 74.0593 74.2634 74.7224 75.0501 75.2622 686.7492 689.0568 691.6409 693.4129 694.6653 695.3837 696.4730 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.936321 0.448578 0.447652 0.452632 -0.912244 0.457013 -0.900200 0.470129 0.455366 0.470642 -0.916912 0.457100 -0.942312 0.443568 0.451009 -0.911797 0.457423 0.461169 -0.892256 0.468632 0.471129 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9363 0.5514 0.5523 0.5474 8.9122 0.5430 8.9002 0.5299 0.5446 0.5294 8.9169 0.5429 8.9423 0.5564 0.5490 8.9118 0.5426 0.5388 8.8923 0.5314 0.5289 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9363 0.4486 0.4477 0.4526 -0.9122 0.4570 -0.9002 0.4701 0.4554 0.4706 -0.9169 0.4571 -0.9423 0.4436 0.4510 -0.9118 0.4574 0.4612 -0.8923 0.4686 0.4711 1.6051 0.8185 0.8252 0.8252 1.6222 0.8144 1.6872 0.8044 0.7782 0.7641 1.6190 0.7757 1.6027 0.8280 0.8234 1.6274 0.7754 0.8102 1.6909 0.8007 0.7638 1.6051 0.8185 0.8252 0.8252 1.6222 0.8144 1.6872 0.8044 0.7782 0.7641 1.6190 0.7757 1.6027 0.8280 0.8234 1.6274 0.7754 0.8102 1.6909 0.8007 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7104 0.6834 0.1661 0.1085 0.1440 0.6576 0.6840 0.7769 0.1327 0.1297 0.6175 0.7616 0.1296 0.1387 0.1844 0.7754 0.1523 0.6960 0.6722 0.7763 0.6785 0.6563 0.7619 0 1 0 2 0 3 1 18 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007700953 -533.958259873159 -1.07371 -0.29403 -1.36774 0.54406 -0.01647 0.52758 -0.10489 0.06947 -0.03542 1.46640 3.72729 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0537,.1049,1.9677;.2388,.5802,1.733;.7866,-.8362,1.933;1.8946,.0954,.4275;-.5998,2.4447,-1.4141;-.9467,2.1007,-.5676;-1.4714,-1.2913,-.2951;-.9016,-.9618,-1.0389;.3041,2.7025,-1.2055;-2.2564,-1.6696,-.7033;2.3252,.0526,-.4565;2.5682,.9631,-.651;.1464,-.2026,-2.1105;-.1807,.714,-2.0329;.9638,-.1841,-1.5651;.1994,-2.5145,1.5203;.9446,-2.8263,.9972;-.4406,-2.1895,.8558;-1.3968,1.173,.9171;-1.5852,.2931,.5269;-2.1806,1.4062,1.4248; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5358070143 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 3.326e-02 Time for diagonalization 0.005 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 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0537,.1049,1.9677;.2388,.5802,1.733;.7866,-.8362,1.933;1.8946,.0954,.4275;-.5998,2.4447,-1.4141;-.9467,2.1007,-.5676;-1.4714,-1.2913,-.2951;-.9016,-.9618,-1.0389;.3041,2.7025,-1.2055;-2.2564,-1.6696,-.7033;2.3252,.0526,-.4565;2.5682,.9631,-.651;.1464,-.2026,-2.1105;-.1807,.714,-2.0329;.9638,-.1841,-1.5651;.1994,-2.5145,1.5203;.9446,-2.8263,.9972;-.4406,-2.1895,.8558;-1.3968,1.173,.9171;-1.5852,.2931,.5269;-2.1806,1.4062,1.4248; 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 1524 GEPOL Volume 819.6047 GEPOL Surface-area 663.9178 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01009528 394.53580701 -928.54590229 -1521.48206524 592.93616294 -0.06534387 -1064.67231260 530.66221732 2.00630887 34.999997532453 34.999997532453 69.999995064906 -35.076325748646 -3.126054201447 -38.202379950093 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3960 -530.3339 -530.0566 -530.0409 -530.0055 -529.8674 -529.8471 -30.5912 -30.2138 -30.1153 -30.0794 -29.9175 -29.5498 -29.4707 -16.4436 -15.9847 -15.8812 -15.8006 -15.7227 -15.5764 -15.5467 -13.1681 -12.8203 -12.7001 -12.3005 -12.1182 -12.0266 -11.5898 -10.2544 -10.1756 -9.9679 -9.9400 -9.8903 -9.8131 -9.7575 2.7771 4.0868 4.4561 4.9935 5.7904 6.4450 6.5487 8.0132 8.2199 8.7257 8.8849 9.1181 9.6619 9.6639 22.1507 22.9194 23.0952 23.4447 23.5815 24.3528 24.6333 25.2118 25.3035 26.0553 26.1816 26.6339 26.9173 27.1586 27.4747 28.0885 28.5475 29.0154 29.1484 30.0796 30.6367 30.8578 31.1017 31.5404 32.1945 32.2051 32.6957 33.5396 33.6540 34.4998 35.0022 36.2967 37.7780 38.4599 39.5764 46.7008 47.4252 48.0323 48.1460 48.2231 48.3328 48.4249 48.4470 48.5810 48.6609 48.7653 48.8334 48.8635 48.9278 48.9763 49.1408 49.4046 49.5070 49.5732 49.9502 51.2779 51.3473 52.6409 53.6446 54.0041 54.1213 55.0960 55.6960 67.6734 68.2341 68.5796 68.9436 69.2194 70.1260 70.5004 73.2241 73.9195 74.1115 74.3040 74.6928 75.0388 75.3314 686.7580 689.0664 691.6511 693.4430 694.6719 695.3817 696.4817 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.936645 0.448653 0.447694 0.452681 -0.912544 0.457045 -0.900192 0.470200 0.455382 0.470691 -0.916911 0.457173 -0.942285 0.443658 0.451010 -0.911945 0.457362 0.461180 -0.892175 0.468797 0.471172 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9366 0.5513 0.5523 0.5473 8.9125 0.5430 8.9002 0.5298 0.5446 0.5293 8.9169 0.5428 8.9423 0.5563 0.5490 8.9119 0.5426 0.5388 8.8922 0.5312 0.5288 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9366 0.4487 0.4477 0.4527 -0.9125 0.4570 -0.9002 0.4702 0.4554 0.4707 -0.9169 0.4572 -0.9423 0.4437 0.4510 -0.9119 0.4574 0.4612 -0.8922 0.4688 0.4712 1.6048 0.8187 0.8251 0.8252 1.6217 0.8145 1.6873 0.8044 0.7782 0.7640 1.6193 0.7757 1.6027 0.8278 0.8235 1.6272 0.7754 0.8102 1.6913 0.8005 0.7637 1.6048 0.8187 0.8251 0.8252 1.6217 0.8145 1.6873 0.8044 0.7782 0.7640 1.6193 0.7757 1.6027 0.8278 0.8235 1.6272 0.7754 0.8102 1.6913 0.8005 0.7637 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7100 0.6835 0.1660 0.1090 0.1439 0.6577 0.6839 0.7769 0.1324 0.1299 0.6174 0.7616 0.1297 0.1388 0.1845 0.7753 0.1526 0.6962 0.6721 0.7763 0.6784 0.6560 0.7619 0 1 0 2 0 3 1 18 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007705942 -533.958326780472 -1.08566 -0.29573 -1.38139 0.54440 -0.01578 0.52862 -0.10316 0.06930 -0.03387 1.47947 3.76051 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4405,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1508,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6573556460 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 3.329e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4405,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1508,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; 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 1523 GEPOL Volume 819.4373 GEPOL Surface-area 663.7170 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01012637 394.65735565 -928.66748201 -1521.70432903 593.03684702 -0.06550117 -1064.67813383 530.66800747 2.00629795 34.999992978582 34.999992978582 69.999985957164 -35.077196294746 -3.126166073985 -38.203362368731 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3924 -530.3367 -530.0536 -530.0316 -530.0028 -529.8664 -529.8487 -30.5954 -30.2160 -30.1185 -30.0821 -29.9204 -29.5529 -29.4741 -16.4491 -15.9909 -15.8783 -15.7990 -15.7277 -15.5817 -15.5519 -13.1711 -12.8186 -12.6973 -12.3015 -12.1231 -12.0282 -11.5901 -10.2586 -10.1730 -9.9691 -9.9400 -9.8865 -9.8124 -9.7615 2.7785 4.0895 4.4627 4.9966 5.7986 6.4477 6.5538 8.0211 8.2289 8.7248 8.9007 9.1313 9.6577 9.6693 22.1428 22.9258 23.0910 23.4553 23.5712 24.3459 24.6396 25.2164 25.3053 26.0638 26.1897 26.6276 26.9126 27.1715 27.4778 28.0831 28.5525 29.0169 29.1568 30.0880 30.6422 30.8617 31.0982 31.5508 32.2023 32.2131 32.7042 33.5479 33.6494 34.5115 35.0240 36.3052 37.7926 38.4535 39.6041 46.7077 47.4288 48.0348 48.1440 48.2206 48.3274 48.4264 48.4424 48.5813 48.6624 48.7659 48.8295 48.8627 48.9270 48.9764 49.1378 49.4042 49.5118 49.5782 49.9476 51.2674 51.3352 52.6367 53.6342 53.9972 54.1186 55.1180 55.6963 67.7061 68.2517 68.6149 68.9624 69.2393 70.1180 70.4918 73.2475 73.9219 74.1631 74.3076 74.7363 75.0427 75.3059 686.7665 689.0793 691.6586 693.4602 694.6913 695.4037 696.4814 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.936524 0.448884 0.447599 0.452637 -0.912670 0.457025 -0.900111 0.470242 0.455350 0.470852 -0.916988 0.456984 -0.942097 0.443613 0.450943 -0.912072 0.457291 0.461173 -0.892312 0.469020 0.471161 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9365 0.5511 0.5524 0.5474 8.9127 0.5430 8.9001 0.5298 0.5447 0.5291 8.9170 0.5430 8.9421 0.5564 0.5491 8.9121 0.5427 0.5388 8.8923 0.5310 0.5288 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9365 0.4489 0.4476 0.4526 -0.9127 0.4570 -0.9001 0.4702 0.4553 0.4709 -0.9170 0.4570 -0.9421 0.4436 0.4509 -0.9121 0.4573 0.4612 -0.8923 0.4690 0.4712 1.6051 0.8185 0.8253 0.8253 1.6214 0.8147 1.6876 0.8043 0.7782 0.7639 1.6191 0.7758 1.6028 0.8279 0.8236 1.6270 0.7755 0.8102 1.6914 0.8003 0.7638 1.6051 0.8185 0.8253 0.8253 1.6214 0.8147 1.6876 0.8043 0.7782 0.7639 1.6191 0.7758 1.6028 0.8279 0.8236 1.6270 0.7755 0.8102 1.6914 0.8003 0.7638 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7096 0.6839 0.1664 0.1093 0.1436 0.6574 0.6838 0.7769 0.1323 0.1301 0.6175 0.7614 0.1298 0.1390 0.1843 0.7755 0.1526 0.6964 0.6723 0.7764 0.6783 0.6555 0.7619 0 1 0 2 0 3 1 18 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007712898 -533.958334607947 -1.09465 -0.29780 -1.39245 0.55553 -0.01644 0.53909 -0.11233 0.06956 -0.04277 1.49378 3.79688 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4405,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1508,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6573556460 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 3.329e-02 Time for diagonalization 0.005 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 0.017 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4405,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1508,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; 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 1523 GEPOL Volume 819.4373 GEPOL Surface-area 663.7170 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011235 394.65735565 -928.66746800 -1521.70352720 593.03605920 -0.06550249 -1064.67717894 530.66706659 2.00629970 34.999992977998 34.999992977998 69.999985955996 -35.077170546658 -3.126165495281 -38.203336041939 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3916 -530.3347 -530.0534 -530.0276 -530.0060 -529.8647 -529.8466 -30.5948 -30.2154 -30.1185 -30.0812 -29.9192 -29.5522 -29.4734 -16.4489 -15.9904 -15.8780 -15.7984 -15.7271 -15.5810 -15.5512 -13.1705 -12.8183 -12.6967 -12.3009 -12.1233 -12.0274 -11.5895 -10.2580 -10.1724 -9.9687 -9.9383 -9.8871 -9.8116 -9.7608 2.7789 4.0900 4.4630 4.9968 5.7991 6.4481 6.5542 8.0214 8.2295 8.7252 8.9011 9.1316 9.6581 9.6694 22.1429 22.9263 23.0913 23.4559 23.5714 24.3463 24.6401 25.2166 25.3058 26.0644 26.1902 26.6281 26.9131 27.1716 27.4785 28.0833 28.5528 29.0175 29.1570 30.0884 30.6427 30.8626 31.0986 31.5511 32.2027 32.2133 32.7048 33.5485 33.6496 34.5118 35.0246 36.3057 37.7930 38.4539 39.6048 46.7084 47.4292 48.0353 48.1446 48.2211 48.3274 48.4272 48.4428 48.5819 48.6626 48.7659 48.8304 48.8630 48.9272 48.9769 49.1384 49.4046 49.5124 49.5788 49.9484 51.2674 51.3355 52.6372 53.6347 53.9976 54.1192 55.1184 55.6968 67.7070 68.2522 68.6154 68.9629 69.2397 70.1182 70.4923 73.2478 73.9224 74.1644 74.3077 74.7367 75.0430 75.3065 686.7682 689.0791 691.6600 693.4622 694.6914 695.4048 696.4825 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.936505 0.448892 0.447597 0.452656 -0.912640 0.457002 -0.900085 0.470235 0.455352 0.470850 -0.917032 0.456977 -0.942080 0.443589 0.450944 -0.912086 0.457294 0.461166 -0.892317 0.469023 0.471169 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9365 0.5511 0.5524 0.5473 8.9126 0.5430 8.9001 0.5298 0.5446 0.5292 8.9170 0.5430 8.9421 0.5564 0.5491 8.9121 0.5427 0.5388 8.8923 0.5310 0.5288 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9365 0.4489 0.4476 0.4527 -0.9126 0.4570 -0.9001 0.4702 0.4554 0.4708 -0.9170 0.4570 -0.9421 0.4436 0.4509 -0.9121 0.4573 0.4612 -0.8923 0.4690 0.4712 1.6051 0.8185 0.8253 0.8253 1.6215 0.8147 1.6876 0.8043 0.7782 0.7639 1.6190 0.7758 1.6028 0.8279 0.8236 1.6270 0.7755 0.8102 1.6914 0.8003 0.7637 1.6051 0.8185 0.8253 0.8253 1.6215 0.8147 1.6876 0.8043 0.7782 0.7639 1.6190 0.7758 1.6028 0.8279 0.8236 1.6270 0.7755 0.8102 1.6914 0.8003 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7096 0.6839 0.1665 0.1093 0.1436 0.6573 0.6838 0.7769 0.1323 0.1301 0.6175 0.7614 0.1298 0.1390 0.1843 0.7755 0.1526 0.6964 0.6723 0.7764 0.6783 0.6555 0.7619 0 1 0 2 0 3 1 18 2 15 3 10 4 5 4 8 4 13 5 18 6 7 6 9 6 17 6 19 7 12 10 11 10 14 12 13 12 14 15 16 15 17 18 19 18 20 -0.007712898 -533.958320591901 -1.09465 -0.29781 -1.39246 0.55553 -0.01637 0.53916 -0.11233 0.06973 -0.04260 1.49380 3.79695