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:-1.2841,2.1537,.0549;-.4255,1.8929,-.3658;-1.6625,2.8055,-.5435;2.6271,1.483,1.6616;-.7386,-1.7795,.1796;-1.5292,-1.1861,.078;-2.7463,-.0765,-.1662;-2.9285,-.1566,-1.1088;-1.0884,-2.6722,.267;-2.2461,.7742,-.0838;2.5406,.714,1.0909;1.9059,.1229,1.5587;.605,-1.1464,-2.131;1.4992,-1.4801,-2.0085;.12,-1.4567,-1.3385;.7581,-.9255,2.3064;1.26,-1.6932,2.5962;.2003,-1.2573,1.5706;1.0255,1.425,-1.0743;.8551,.5656,-1.507;1.6005,1.2015,-.3098; 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 382.9990854225 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 3.104e-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 0.016 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" 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:-1.2841,2.1537,.0549;-.4255,1.8929,-.3658;-1.6625,2.8055,-.5435;2.6271,1.483,1.6616;-.7386,-1.7795,.1796;-1.5292,-1.1861,.078;-2.7463,-.0765,-.1662;-2.9285,-.1566,-1.1088;-1.0884,-2.6722,.267;-2.2461,.7742,-.0838;2.5406,.714,1.0909;1.9059,.1229,1.5587;.605,-1.1464,-2.131;1.4992,-1.4801,-2.0085;.12,-1.4567,-1.3385;.7581,-.9255,2.3064;1.26,-1.6932,2.5962;.2003,-1.2573,1.5706;1.0255,1.425,-1.0743;.8551,.5656,-1.507;1.6005,1.2015,-.3098; 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 1547 GEPOL Volume 819.5568 GEPOL Surface-area 674.4028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00629098 382.99908542 -917.00537640 -1499.43658694 582.43121054 -0.06601805 -1064.69732767 530.69103669 2.00624705 35.000016989007 35.000016989007 70.000033978014 -35.084318717489 -3.126759932723 -38.211078650212 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 -530.3796 -530.0796 -530.0697 -530.0007 -529.9637 -529.9468 -529.6998 -30.5508 -30.1900 -30.1387 -30.0257 -29.7160 -29.6370 -29.3402 -16.2306 -15.9139 -15.8598 -15.7932 -15.7765 -15.7594 -15.5729 -13.1929 -12.9169 -12.7053 -12.2531 -11.9851 -11.8663 -11.4540 -10.2415 -9.9907 -9.9690 -9.9144 -9.8626 -9.8398 -9.6914 3.0660 4.2925 4.5611 4.7387 5.3610 5.5295 6.7512 7.8875 8.3510 8.4912 9.4169 9.6404 9.7767 10.2630 22.0782 22.8158 23.2485 23.4794 23.8691 24.1332 24.6911 24.9537 25.3146 25.7842 25.9625 26.5352 26.7980 27.3855 27.5841 27.7343 28.0902 28.4190 28.9203 29.6704 30.6290 31.0878 31.6143 31.9034 32.1955 32.3793 32.6630 33.0229 33.5111 33.8449 33.9812 35.4510 35.8180 37.4621 40.5605 46.8325 47.8176 48.1005 48.2173 48.3176 48.3798 48.4125 48.4658 48.6418 48.6912 48.7105 48.7325 48.8089 48.8773 48.9503 49.1041 49.2204 49.3977 49.4898 49.6154 50.8806 51.5583 52.4251 53.4096 53.5288 53.8644 54.4002 55.5509 67.8635 68.6532 68.9803 69.2329 69.7300 70.0847 71.0454 73.9134 74.4731 74.8104 75.4337 75.5602 75.8794 76.3793 687.3455 689.1962 691.0592 694.2382 695.3263 695.9331 696.6332 -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 -0.922142 0.460281 0.456932 0.456811 -0.898893 0.475517 -0.916557 0.458681 0.470663 0.464140 -0.919264 0.459168 -0.914567 0.456325 0.459552 -0.913832 0.459778 0.465615 -0.953587 0.444578 0.450801 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 8.9221 0.5397 0.5431 0.5432 8.8989 0.5245 8.9166 0.5413 0.5293 0.5359 8.9193 0.5408 8.9146 0.5437 0.5404 8.9138 0.5402 0.5344 8.9536 0.5554 0.5492 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 -0.9221 0.4603 0.4569 0.4568 -0.8989 0.4755 -0.9166 0.4587 0.4707 0.4641 -0.9193 0.4592 -0.9146 0.4563 0.4596 -0.9138 0.4598 0.4656 -0.9536 0.4446 0.4508 1.6181 0.8179 0.7753 0.7753 1.6947 0.7983 1.6300 0.7741 0.7633 0.8118 1.6179 0.8162 1.6217 0.7763 0.8125 1.6294 0.7727 0.8065 1.5852 0.8294 0.8245 1.6181 0.8179 0.7753 0.7753 1.6947 0.7983 1.6300 0.7741 0.7633 0.8118 1.6179 0.8162 1.6217 0.7763 0.8125 1.6294 0.7727 0.8065 1.5852 0.8294 0.8245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6370 0.7761 0.1719 0.1796 0.7768 0.6139 0.7614 0.1374 0.1397 0.1826 0.7740 0.6404 0.6552 0.1559 0.1603 0.7772 0.6734 0.1434 0.7739 0.6662 0.6869 0.6690 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 17 5 6 6 7 6 9 10 11 10 20 11 15 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.006918587 -533.957866929909 -0.11033 -0.17110 -0.28143 -1.48656 -0.28117 -1.76773 -0.04503 0.12405 0.07902 1.79174 4.55424 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:-1.2818,2.1545,.0535;-.4257,1.8918,-.3711;-1.6632,2.8034,-.5457;2.6124,1.4879,1.6591;-.7383,-1.78,.179;-1.5283,-1.1856,.0802;-2.7436,-.0753,-.1632;-2.9359,-.1547,-1.1031;-1.0889,-2.6724,.2665;-2.2412,.7742,-.0852;2.5428,.7122,1.0946;1.9058,.1212,1.5581;.6037,-1.1419,-2.1294;1.4962,-1.4833,-2.017;.1243,-1.4553,-1.3349;.7561,-.9273,2.3078;1.261,-1.6937,2.5959;.2026,-1.2591,1.569;1.0293,1.4253,-1.0732;.8593,.5663,-1.5071;1.6012,1.2,-.3071; 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 383.0438319456 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 3.097e-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 0.012 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:-1.2818,2.1545,.0535;-.4257,1.8918,-.3711;-1.6632,2.8034,-.5457;2.6124,1.4879,1.6591;-.7383,-1.78,.179;-1.5283,-1.1856,.0802;-2.7436,-.0753,-.1632;-2.9359,-.1547,-1.1031;-1.0889,-2.6724,.2665;-2.2412,.7742,-.0852;2.5428,.7122,1.0946;1.9058,.1212,1.5581;.6037,-1.1419,-2.1294;1.4962,-1.4833,-2.017;.1243,-1.4553,-1.3349;.7561,-.9273,2.3078;1.261,-1.6937,2.5959;.2026,-1.2591,1.569;1.0293,1.4253,-1.0732;.8593,.5663,-1.5071;1.6012,1.2,-.3071; 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 1544 GEPOL Volume 819.4402 GEPOL Surface-area 674.2926 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00638100 383.04383195 -917.05021295 -1499.52117063 582.47095769 -0.06611178 -1064.70387075 530.69748974 2.00623499 35.000021250465 35.000021250465 70.000042500931 -35.084907998308 -3.126826661823 -38.211734660131 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 -530.3782 -530.0751 -530.0742 -530.0091 -529.9646 -529.9593 -529.6948 -30.5541 -30.1938 -30.1418 -30.0315 -29.7209 -29.6408 -29.3412 -16.2351 -15.9111 -15.8673 -15.7934 -15.7778 -15.7611 -15.5693 -13.1927 -12.9177 -12.7047 -12.2537 -11.9926 -11.8717 -11.4634 -10.2444 -9.9908 -9.9691 -9.9165 -9.8648 -9.8407 -9.6922 3.0691 4.2936 4.5600 4.7388 5.3639 5.5304 6.7529 7.8913 8.3487 8.5062 9.4214 9.6439 9.7830 10.2667 22.0778 22.8200 23.2456 23.4814 23.8693 24.1272 24.6918 24.9548 25.3136 25.7959 25.9703 26.5410 26.8135 27.3865 27.5935 27.7309 28.0941 28.4211 28.9368 29.6698 30.6410 31.0861 31.6169 31.9069 32.1946 32.3905 32.6479 33.0329 33.5085 33.8446 33.9720 35.4569 35.8204 37.4474 40.5799 46.8296 47.8215 48.0976 48.2182 48.3133 48.3710 48.4091 48.4670 48.6459 48.6863 48.7126 48.7312 48.8086 48.8748 48.9469 49.1105 49.2125 49.3931 49.4846 49.6122 50.8820 51.5745 52.3990 53.4106 53.5265 53.8619 54.3981 55.5569 67.8755 68.6907 68.9882 69.2168 69.7543 70.1007 71.0730 73.9277 74.4758 74.8466 75.4195 75.5306 75.9044 76.3731 687.3515 689.1982 691.0656 694.2550 695.3300 695.9423 696.6448 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 -0.922075 0.460277 0.456951 0.456907 -0.898943 0.475683 -0.916802 0.458720 0.470679 0.464215 -0.919052 0.458992 -0.914604 0.456374 0.459696 -0.913873 0.459684 0.465556 -0.953656 0.444811 0.450461 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 8.9221 0.5397 0.5430 0.5431 8.8989 0.5243 8.9168 0.5413 0.5293 0.5358 8.9191 0.5410 8.9146 0.5436 0.5403 8.9139 0.5403 0.5344 8.9537 0.5552 0.5495 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 -0.9221 0.4603 0.4570 0.4569 -0.8989 0.4757 -0.9168 0.4587 0.4707 0.4642 -0.9191 0.4590 -0.9146 0.4564 0.4597 -0.9139 0.4597 0.4656 -0.9537 0.4448 0.4505 1.6182 0.8179 0.7752 0.7752 1.6946 0.7981 1.6295 0.7740 0.7633 0.8118 1.6182 0.8165 1.6218 0.7762 0.8124 1.6293 0.7728 0.8065 1.5851 0.8292 0.8248 1.6182 0.8179 0.7752 0.7752 1.6946 0.7981 1.6295 0.7740 0.7633 0.8118 1.6182 0.8165 1.6218 0.7762 0.8124 1.6293 0.7728 0.8065 1.5851 0.8292 0.8248 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6370 0.7761 0.1721 0.1797 0.7768 0.6138 0.7614 0.1375 0.1397 0.1824 0.7740 0.6401 0.6557 0.1560 0.1602 0.7772 0.6731 0.1437 0.7740 0.6662 0.6864 0.6693 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 17 5 6 6 7 6 9 10 11 10 20 11 15 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.006920009 -533.957945091818 -0.13058 -0.17251 -0.30309 -1.49373 -0.28108 -1.77481 -0.06711 0.12167 0.05457 1.80133 4.57861 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:-1.2816,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0788;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; 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 383.0691744325 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 3.093e-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:-1.2816,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0788;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; 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 1545 GEPOL Volume 819.3278 GEPOL Surface-area 674.1210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00641279 383.06917443 -917.07558723 -1499.56333633 582.48774910 -0.06604324 -1064.70656141 530.70014862 2.00623000 35.000023797310 35.000023797310 70.000047594620 -35.085271337291 -3.126873318622 -38.212144655912 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 -530.3771 -530.0735 -530.0678 -530.0113 -529.9662 -529.9610 -529.6930 -30.5548 -30.1945 -30.1431 -30.0349 -29.7233 -29.6409 -29.3412 -16.2372 -15.9110 -15.8710 -15.7918 -15.7808 -15.7604 -15.5645 -13.1942 -12.9205 -12.7080 -12.2537 -11.9945 -11.8739 -11.4653 -10.2421 -9.9913 -9.9674 -9.9176 -9.8658 -9.8421 -9.6890 3.0703 4.2956 4.5584 4.7403 5.3678 5.5329 6.7578 7.8936 8.3492 8.5088 9.4247 9.6469 9.7838 10.2707 22.0770 22.8117 23.2436 23.4812 23.8703 24.1224 24.6857 24.9526 25.3156 25.7934 25.9735 26.5434 26.8070 27.3860 27.5977 27.7412 28.0923 28.4225 28.9418 29.6770 30.6429 31.0947 31.6158 31.9043 32.1994 32.3888 32.6454 33.0371 33.5127 33.8474 33.9828 35.4701 35.8352 37.4705 40.5896 46.8350 47.8215 48.0994 48.2157 48.3104 48.3700 48.4087 48.4664 48.6447 48.6857 48.7109 48.7260 48.8058 48.8741 48.9468 49.1095 49.2176 49.3925 49.4817 49.6136 50.8891 51.5757 52.3907 53.4129 53.5229 53.8680 54.4009 55.5621 67.8689 68.6827 68.9779 69.2017 69.7560 70.1047 71.0900 73.9442 74.4930 74.8599 75.4328 75.5547 75.8937 76.4040 687.3581 689.2027 691.0685 694.2594 695.3359 695.9453 696.6455 -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 -0.922054 0.460237 0.457053 0.456891 -0.899014 0.475786 -0.916953 0.458707 0.470651 0.464365 -0.918797 0.458841 -0.914394 0.456442 0.459728 -0.913969 0.459621 0.465469 -0.953831 0.444893 0.450332 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 8.9221 0.5398 0.5429 0.5431 8.8990 0.5242 8.9170 0.5413 0.5293 0.5356 8.9188 0.5412 8.9144 0.5436 0.5403 8.9140 0.5404 0.5345 8.9538 0.5551 0.5497 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 -0.9221 0.4602 0.4571 0.4569 -0.8990 0.4758 -0.9170 0.4587 0.4707 0.4644 -0.9188 0.4588 -0.9144 0.4564 0.4597 -0.9140 0.4596 0.4655 -0.9538 0.4449 0.4503 1.6183 0.8180 0.7752 0.7751 1.6946 0.7980 1.6294 0.7741 0.7633 0.8117 1.6186 0.8167 1.6223 0.7761 0.8123 1.6291 0.7728 0.8066 1.5850 0.8292 0.8249 1.6183 0.8180 0.7752 0.7751 1.6946 0.7980 1.6294 0.7741 0.7633 0.8117 1.6186 0.8167 1.6223 0.7761 0.8123 1.6291 0.7728 0.8066 1.5850 0.8292 0.8249 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6370 0.7760 0.1722 0.1797 0.7768 0.6136 0.7614 0.1376 0.1398 0.1825 0.7740 0.6399 0.6562 0.1557 0.1599 0.7772 0.6730 0.1443 0.7741 0.6663 0.6859 0.6697 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 17 5 6 6 7 6 9 10 11 10 20 11 15 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.006921212 -533.957962246329 -0.14219 -0.17269 -0.31489 -1.49436 -0.28092 -1.77528 -0.06819 0.11909 0.05091 1.80371 4.58467 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:-1.2816,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0788;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; 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 383.0691744325 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 3.093e-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:-1.2816,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0788;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; 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 1545 GEPOL Volume 819.3278 GEPOL Surface-area 674.1210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00640256 383.06917443 -917.07557699 -1499.56262530 582.48704831 -0.06604269 -1064.70586080 530.69945824 2.00623129 35.000023798010 35.000023798010 70.000047596021 -35.085251962193 -3.126872634429 -38.212124596622 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 -530.3779 -530.0731 -530.0670 -530.0105 -529.9628 -529.9595 -529.6936 -30.5547 -30.1940 -30.1426 -30.0347 -29.7226 -29.6406 -29.3409 -16.2373 -15.9109 -15.8707 -15.7911 -15.7800 -15.7603 -15.5644 -13.1940 -12.9202 -12.7075 -12.2535 -11.9940 -11.8735 -11.4650 -10.2422 -9.9909 -9.9671 -9.9171 -9.8653 -9.8414 -9.6889 3.0704 4.2958 4.5586 4.7402 5.3680 5.5330 6.7578 7.8937 8.3494 8.5091 9.4249 9.6471 9.7842 10.2711 22.0770 22.8120 23.2436 23.4815 23.8706 24.1225 24.6858 24.9527 25.3159 25.7937 25.9743 26.5434 26.8070 27.3865 27.5983 27.7415 28.0924 28.4226 28.9420 29.6773 30.6430 31.0948 31.6161 31.9045 32.1997 32.3894 32.6456 33.0373 33.5130 33.8477 33.9831 35.4705 35.8353 37.4707 40.5898 46.8353 47.8216 48.0994 48.2160 48.3108 48.3703 48.4091 48.4664 48.6451 48.6860 48.7113 48.7263 48.8060 48.8744 48.9475 49.1097 49.2178 49.3927 49.4821 49.6140 50.8894 51.5759 52.3909 53.4132 53.5230 53.8683 54.4012 55.5623 67.8691 68.6830 68.9781 69.2020 69.7565 70.1047 71.0901 73.9443 74.4932 74.8603 75.4333 75.5550 75.8940 76.4045 687.3588 689.2032 691.0699 694.2602 695.3372 695.9453 696.6461 -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 -0.922015 0.460231 0.457029 0.456856 -0.899029 0.475780 -0.916958 0.458717 0.470656 0.464368 -0.918762 0.458847 -0.914381 0.456445 0.459731 -0.913966 0.459604 0.465472 -0.953858 0.444897 0.450335 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 8.9220 0.5398 0.5430 0.5431 8.8990 0.5242 8.9170 0.5413 0.5293 0.5356 8.9188 0.5412 8.9144 0.5436 0.5403 8.9140 0.5404 0.5345 8.9539 0.5551 0.5497 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 -0.9220 0.4602 0.4570 0.4569 -0.8990 0.4758 -0.9170 0.4587 0.4707 0.4644 -0.9188 0.4588 -0.9144 0.4564 0.4597 -0.9140 0.4596 0.4655 -0.9539 0.4449 0.4503 1.6183 0.8181 0.7752 0.7752 1.6946 0.7980 1.6294 0.7741 0.7633 0.8117 1.6186 0.8167 1.6223 0.7761 0.8123 1.6291 0.7728 0.8066 1.5850 0.8292 0.8249 1.6183 0.8181 0.7752 0.7752 1.6946 0.7980 1.6294 0.7741 0.7633 0.8117 1.6186 0.8167 1.6223 0.7761 0.8123 1.6291 0.7728 0.8066 1.5850 0.8292 0.8249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6370 0.7760 0.1722 0.1797 0.7769 0.6136 0.7614 0.1376 0.1398 0.1825 0.7740 0.6399 0.6563 0.1557 0.1599 0.7772 0.6730 0.1443 0.7741 0.6663 0.6859 0.6697 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 17 5 6 6 7 6 9 10 11 10 20 11 15 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.006921212 -533.957952009085 -0.14219 -0.17262 -0.31481 -1.49436 -0.28101 -1.77537 -0.06819 0.11909 0.05090 1.80378 4.58486