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:-.866,-2.0296,-1.4;-.4761,-2.5966,-2.0738;-.2287,-2.0739,-.6465;2.8056,.5889,-.9724;-.3427,-.5314,2.5788;-.0231,.3404,2.2555;-.2762,.4948,-2.0441;-.5396,-.4499,-1.8987;-1.2643,-.5615,2.3005;-.2916,.6356,-2.9962;1.9777,.4375,-.5076;1.2663,.5095,-1.1794;-1.7927,1.7619,-.1005;-1.3256,1.3761,-.8704;-2.1705,.9964,.3492;.9727,-1.9614,.5941;.493,-1.5381,1.3369;1.4798,-1.2239,.209;.5126,1.8414,1.483;1.1504,1.4622,.8539;-.3009,1.9404,.95; 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 393.7114234601 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 3.294e-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:-.866,-2.0296,-1.4;-.4761,-2.5966,-2.0738;-.2287,-2.0739,-.6465;2.8056,.5889,-.9724;-.3427,-.5314,2.5788;-.0231,.3404,2.2555;-.2762,.4948,-2.0441;-.5396,-.4499,-1.8987;-1.2643,-.5615,2.3005;-.2916,.6356,-2.9962;1.9777,.4375,-.5076;1.2663,.5095,-1.1794;-1.7927,1.7619,-.1005;-1.3256,1.3761,-.8704;-2.1705,.9964,.3492;.9727,-1.9614,.5941;.493,-1.5381,1.3369;1.4798,-1.2239,.209;.5126,1.8414,1.483;1.1504,1.4622,.8539;-.3009,1.9404,.95; 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 1539 GEPOL Volume 818.2017 GEPOL Surface-area 661.8978 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01033942 393.71142346 -927.72176288 -1519.88003174 592.15826885 -0.07073090 -1064.66148669 530.65114727 2.00633032 34.999986282090 34.999986282090 69.999972564181 -35.075600148890 -3.126272647390 -38.201872796279 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 -530.3605 -530.2817 -530.0974 -530.0948 -530.0057 -529.8397 -529.8227 -30.5800 -30.1972 -30.1153 -30.0990 -29.8089 -29.6408 -29.4168 -16.4384 -16.0375 -15.8288 -15.7680 -15.7159 -15.6193 -15.5614 -13.2596 -12.7096 -12.5789 -12.3839 -12.1524 -11.9984 -11.5523 -10.2564 -10.1509 -10.0011 -9.9547 -9.9016 -9.7815 -9.7257 2.7438 3.9901 4.5258 4.9073 5.9311 6.2211 6.8358 8.1035 8.4033 8.8965 8.9627 9.0915 9.3280 9.8959 22.0228 22.7075 23.0380 23.3405 24.0997 24.1546 24.8484 25.2974 25.4377 25.7963 26.2906 26.6290 26.7530 27.1512 27.6297 27.8408 28.1965 29.0781 29.5293 29.8597 30.4832 30.8617 30.9805 31.8148 31.8825 32.1168 32.9538 33.1670 33.8930 35.0867 35.7545 35.9180 38.1852 38.6063 40.2849 45.4687 47.9967 48.0499 48.1748 48.2689 48.3204 48.4170 48.4620 48.5894 48.6511 48.7741 48.8148 48.8779 48.9915 49.0550 49.2736 49.3682 49.4748 49.5546 50.0982 51.0710 51.8012 53.1632 53.4214 53.6392 54.1937 55.3424 55.4654 67.5566 68.2001 68.4405 69.3546 69.6080 69.6877 70.3763 73.3950 73.8959 74.1876 74.2407 74.7068 75.1093 75.4242 685.7477 691.1416 691.7081 692.7440 694.8677 695.3412 696.3630 -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 -0.914304 0.459952 0.458408 0.469157 -0.915952 0.451523 -0.898325 0.471132 0.456939 0.471776 -0.897058 0.468725 -0.911206 0.460712 0.456809 -0.942961 0.449068 0.448586 -0.938724 0.449447 0.446297 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 8.9143 0.5400 0.5416 0.5308 8.9160 0.5485 8.8983 0.5289 0.5431 0.5282 8.8971 0.5313 8.9112 0.5393 0.5432 8.9430 0.5509 0.5514 8.9387 0.5506 0.5537 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 -0.9143 0.4600 0.4584 0.4692 -0.9160 0.4515 -0.8983 0.4711 0.4569 0.4718 -0.8971 0.4687 -0.9112 0.4607 0.4568 -0.9430 0.4491 0.4486 -0.9387 0.4494 0.4463 1.6299 0.7727 0.8184 0.7659 1.6204 0.8262 1.6902 0.8025 0.7765 0.7632 1.6809 0.8007 1.6277 0.8106 0.7776 1.5992 0.8252 0.8203 1.6019 0.8189 0.8267 1.6299 0.7727 0.8184 0.7659 1.6204 0.8262 1.6902 0.8025 0.7765 0.7632 1.6809 0.8007 1.6277 0.8106 0.7776 1.5992 0.8252 0.8203 1.6019 0.8189 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7740 0.6480 0.1758 0.1709 0.7631 0.6623 0.7753 0.1482 0.1627 0.6230 0.7608 0.1398 0.1279 0.6554 0.1178 0.1115 0.6815 0.7740 0.1411 0.6795 0.7018 0.7071 0.6863 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 6 13 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007623427 -533.958327740659 0.16993 0.00340 0.17333 -0.51662 0.03731 -0.47931 -2.98783 -0.39439 -3.38222 3.42041 8.69399 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:-.8644,-2.0317,-1.3975;-.4827,-2.5974,-2.0765;-.2206,-2.0784,-.65;2.8041,.5968,-.9739;-.343,-.5307,2.5777;-.0218,.3414,2.257;-.2763,.4931,-2.0437;-.539,-.4511,-1.8971;-1.2615,-.5612,2.2919;-.294,.6338,-2.9956;1.9783,.4365,-.5075;1.2661,.5091,-1.1781;-1.7884,1.7635,-.1026;-1.3251,1.3697,-.8685;-2.1735,1.0053,.3494;.9723,-1.9624,.5959;.4885,-1.5382,1.3353;1.4789,-1.2252,.21;.5129,1.8419,1.4858;1.1504,1.4627,.8565;-.301,1.9412,.9528; 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 393.7570560107 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 3.287e-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:-.8644,-2.0317,-1.3975;-.4827,-2.5974,-2.0765;-.2206,-2.0784,-.65;2.8041,.5968,-.9739;-.343,-.5307,2.5777;-.0218,.3414,2.257;-.2763,.4931,-2.0437;-.539,-.4511,-1.8971;-1.2615,-.5612,2.2919;-.294,.6338,-2.9956;1.9783,.4365,-.5075;1.2661,.5091,-1.1781;-1.7884,1.7635,-.1026;-1.3251,1.3697,-.8685;-2.1735,1.0053,.3494;.9723,-1.9624,.5959;.4885,-1.5382,1.3353;1.4789,-1.2252,.21;.5129,1.8419,1.4858;1.1504,1.4627,.8565;-.301,1.9412,.9528; 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 1540 GEPOL Volume 818.0287 GEPOL Surface-area 661.7564 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036560 393.75705601 -927.76742162 -1519.96733955 592.19991794 -0.07078460 -1064.67496152 530.66459591 2.00630487 34.999984150593 34.999984150593 69.999968301186 -35.077231780023 -3.126401883276 -38.203633663298 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 -530.3670 -530.2860 -530.0946 -530.0854 -530.0078 -529.8416 -529.8200 -30.5854 -30.2010 -30.1289 -30.1038 -29.8184 -29.6443 -29.4202 -16.4412 -16.0367 -15.8456 -15.7785 -15.7219 -15.6198 -15.5643 -13.2612 -12.7083 -12.5785 -12.3882 -12.1540 -12.0048 -11.5569 -10.2606 -10.1516 -10.0004 -9.9580 -9.9030 -9.7838 -9.7278 2.7484 3.9935 4.5255 4.9128 5.9388 6.2209 6.8419 8.1102 8.4124 8.9179 8.9681 9.0948 9.3313 9.9083 22.0354 22.7130 23.0350 23.3408 24.0869 24.1626 24.8531 25.3192 25.4344 25.8066 26.2909 26.6384 26.7595 27.1546 27.6308 27.8337 28.1969 29.0819 29.5208 29.8433 30.4929 30.8636 30.9887 31.8209 31.9044 32.1145 32.9563 33.1690 33.9092 35.0866 35.7397 35.9356 38.1851 38.6107 40.2898 45.4781 47.9937 48.0498 48.1780 48.2647 48.3135 48.4089 48.4615 48.5889 48.6515 48.7756 48.8141 48.8710 48.9880 49.0526 49.2733 49.3552 49.4728 49.5524 50.1070 51.0611 51.8043 53.1548 53.4212 53.6384 54.1928 55.3376 55.4809 67.6220 68.2502 68.4797 69.3658 69.6141 69.6892 70.3877 73.4001 73.9692 74.1974 74.2776 74.7320 75.0966 75.4623 685.7553 691.1562 691.7319 692.7475 694.8913 695.3419 696.3729 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 -0.914608 0.459883 0.458502 0.469118 -0.915999 0.451564 -0.898416 0.471189 0.456924 0.471871 -0.897113 0.468657 -0.911387 0.460794 0.456888 -0.942862 0.449115 0.448664 -0.938570 0.449316 0.446472 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 8.9146 0.5401 0.5415 0.5309 8.9160 0.5484 8.8984 0.5288 0.5431 0.5281 8.8971 0.5313 8.9114 0.5392 0.5431 8.9429 0.5509 0.5513 8.9386 0.5507 0.5535 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 -0.9146 0.4599 0.4585 0.4691 -0.9160 0.4516 -0.8984 0.4712 0.4569 0.4719 -0.8971 0.4687 -0.9114 0.4608 0.4569 -0.9429 0.4491 0.4487 -0.9386 0.4493 0.4465 1.6294 0.7727 0.8183 0.7659 1.6205 0.8262 1.6900 0.8024 0.7765 0.7632 1.6807 0.8007 1.6275 0.8107 0.7774 1.5992 0.8252 0.8202 1.6022 0.8189 0.8265 1.6294 0.7727 0.8183 0.7659 1.6205 0.8262 1.6900 0.8024 0.7765 0.7632 1.6807 0.8007 1.6275 0.8107 0.7774 1.5992 0.8252 0.8202 1.6022 0.8189 0.8265 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7740 0.6477 0.1757 0.1711 0.7632 0.6623 0.7752 0.1485 0.1628 0.6231 0.7607 0.1396 0.1282 0.6557 0.1176 0.1113 0.6814 0.7740 0.1410 0.6793 0.7019 0.7073 0.6862 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 6 13 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007623294 -533.958366836541 0.15477 0.00309 0.15785 -0.50932 0.03852 -0.47080 -2.99889 -0.39325 -3.39214 3.42829 8.71402 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2285,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; 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 393.7451341457 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 3.281e-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 0.018 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2285,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; 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 1537 GEPOL Volume 817.9124 GEPOL Surface-area 661.7465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034510 393.74513415 -927.75547925 -1519.93749087 592.18201162 -0.07054864 -1064.68130972 530.67096462 2.00629275 34.999986380082 34.999986380082 69.999972760165 -35.078151807565 -3.126451991861 -38.204603799426 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 -530.3632 -530.2841 -530.0864 -530.0796 -530.0048 -529.8465 -529.8226 -30.5853 -30.2023 -30.1362 -30.1042 -29.8218 -29.6474 -29.4224 -16.4368 -16.0340 -15.8591 -15.7868 -15.7236 -15.6219 -15.5658 -13.2636 -12.7097 -12.5790 -12.3929 -12.1499 -12.0035 -11.5577 -10.2601 -10.1497 -9.9997 -9.9607 -9.9031 -9.7835 -9.7270 2.7504 3.9976 4.5268 4.9160 5.9451 6.2181 6.8476 8.1133 8.4149 8.9227 8.9698 9.0946 9.3304 9.9197 22.0425 22.7128 23.0350 23.3225 24.0753 24.1743 24.8503 25.3226 25.4315 25.8072 26.2907 26.6433 26.7658 27.1690 27.6299 27.8237 28.1922 29.0907 29.5233 29.8336 30.4997 30.8585 30.9805 31.8356 31.9101 32.1165 32.9659 33.1709 33.9238 35.0878 35.7423 35.9432 38.1621 38.5992 40.3050 45.4831 47.9890 48.0528 48.1812 48.2650 48.3116 48.4031 48.4618 48.5898 48.6529 48.7768 48.8055 48.8694 48.9847 49.0448 49.2705 49.3539 49.4730 49.5496 50.1056 51.0664 51.8143 53.1599 53.4241 53.6466 54.1870 55.3218 55.4842 67.6385 68.2616 68.4747 69.3450 69.5989 69.6747 70.3874 73.4081 73.9851 74.2498 74.3405 74.7373 75.1115 75.4690 685.7631 691.1602 691.7409 692.7354 694.8878 695.3449 696.3650 -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 -0.914999 0.459851 0.458669 0.468920 -0.916076 0.451632 -0.898417 0.471077 0.456857 0.471846 -0.897089 0.468435 -0.911411 0.460847 0.456969 -0.942692 0.449414 0.448629 -0.938281 0.449254 0.446564 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 8.9150 0.5401 0.5413 0.5311 8.9161 0.5484 8.8984 0.5289 0.5431 0.5282 8.8971 0.5316 8.9114 0.5392 0.5430 8.9427 0.5506 0.5514 8.9383 0.5507 0.5534 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 -0.9150 0.4599 0.4587 0.4689 -0.9161 0.4516 -0.8984 0.4711 0.4569 0.4718 -0.8971 0.4684 -0.9114 0.4608 0.4570 -0.9427 0.4494 0.4486 -0.9383 0.4493 0.4466 1.6288 0.7728 0.8182 0.7661 1.6205 0.8262 1.6898 0.8027 0.7766 0.7632 1.6803 0.8009 1.6275 0.8107 0.7773 1.5996 0.8250 0.8202 1.6027 0.8189 0.8264 1.6288 0.7728 0.8182 0.7661 1.6205 0.8262 1.6898 0.8027 0.7766 0.7632 1.6803 0.8009 1.6275 0.8107 0.7773 1.5996 0.8250 0.8202 1.6027 0.8189 0.8264 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7740 0.6473 0.1756 0.1713 0.7635 0.6620 0.7753 0.1486 0.1631 0.6234 0.7607 0.1392 0.1281 0.6563 0.1169 0.1109 0.6815 0.7740 0.1410 0.6789 0.7025 0.7077 0.6861 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 6 13 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007622044 -533.958376712403 0.16562 0.00324 0.16886 -0.49826 0.03867 -0.45959 -2.98734 -0.38960 -3.37693 3.41225 8.67324 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2285,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; 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 393.7451341457 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 3.281e-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 0.018 sec Total time needed 0.023 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2285,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; 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 1537 GEPOL Volume 817.9124 GEPOL Surface-area 661.7465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01031901 393.74513415 -927.75545315 -1519.93581786 592.18036471 -0.07054855 -1064.67948800 530.66916900 2.00629611 34.999986377372 34.999986377372 69.999972754744 -35.078102869673 -3.126450137134 -38.204553006806 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 -530.3610 -530.2862 -530.0837 -530.0726 -530.0031 -529.8465 -529.8202 -30.5844 -30.2017 -30.1341 -30.1039 -29.8203 -29.6467 -29.4217 -16.4362 -16.0336 -15.8571 -15.7857 -15.7230 -15.6218 -15.5655 -13.2631 -12.7086 -12.5782 -12.3924 -12.1493 -12.0022 -11.5573 -10.2594 -10.1499 -9.9984 -9.9585 -9.9023 -9.7830 -9.7268 2.7509 3.9982 4.5270 4.9165 5.9457 6.2182 6.8481 8.1139 8.4156 8.9237 8.9703 9.0950 9.3307 9.9205 22.0428 22.7134 23.0353 23.3229 24.0755 24.1748 24.8510 25.3235 25.4320 25.8077 26.2916 26.6442 26.7661 27.1695 27.6308 27.8241 28.1930 29.0911 29.5238 29.8335 30.5004 30.8593 30.9813 31.8364 31.9109 32.1168 32.9665 33.1716 33.9247 35.0886 35.7428 35.9441 38.1626 38.5996 40.3055 45.4839 47.9907 48.0530 48.1820 48.2658 48.3128 48.4030 48.4621 48.5905 48.6535 48.7771 48.8068 48.8705 48.9849 49.0453 49.2710 49.3554 49.4738 49.5496 50.1062 51.0673 51.8147 53.1606 53.4245 53.6474 54.1876 55.3219 55.4850 67.6398 68.2627 68.4755 69.3453 69.5994 69.6749 70.3880 73.4082 73.9860 74.2504 74.3419 74.7377 75.1119 75.4699 685.7648 691.1619 691.7449 692.7352 694.8904 695.3461 696.3666 -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 -0.914979 0.459837 0.458666 0.468904 -0.916060 0.451634 -0.898393 0.471060 0.456844 0.471825 -0.897117 0.468441 -0.911335 0.460822 0.456959 -0.942650 0.449417 0.448610 -0.938285 0.449258 0.446542 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 8.9150 0.5402 0.5413 0.5311 8.9161 0.5484 8.8984 0.5289 0.5432 0.5282 8.8971 0.5316 8.9113 0.5392 0.5430 8.9426 0.5506 0.5514 8.9383 0.5507 0.5535 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 -0.9150 0.4598 0.4587 0.4689 -0.9161 0.4516 -0.8984 0.4711 0.4568 0.4718 -0.8971 0.4684 -0.9113 0.4608 0.4570 -0.9426 0.4494 0.4486 -0.9383 0.4493 0.4465 1.6288 0.7728 0.8182 0.7661 1.6205 0.8262 1.6899 0.8027 0.7766 0.7632 1.6803 0.8009 1.6276 0.8108 0.7773 1.5997 0.8250 0.8202 1.6027 0.8189 0.8264 1.6288 0.7728 0.8182 0.7661 1.6205 0.8262 1.6899 0.8027 0.7766 0.7632 1.6803 0.8009 1.6276 0.8108 0.7773 1.5997 0.8250 0.8202 1.6027 0.8189 0.8264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7740 0.6473 0.1756 0.1713 0.7635 0.6620 0.7753 0.1486 0.1631 0.6234 0.7608 0.1392 0.1281 0.6563 0.1169 0.1109 0.6815 0.7740 0.1411 0.6788 0.7026 0.7077 0.6860 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 6 13 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007622044 -533.958350618986 0.16562 0.00306 0.16868 -0.49826 0.03849 -0.45977 -2.98734 -0.38944 -3.37677 3.41210 8.67288