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:-1.5039,2.2587,-.3966;-.6199,2.0954,.0245;-2.0332,2.6813,.2891;1.7482,.8274,-2.1019;-.786,-1.8129,.3021;-1.4573,-1.2192,-.1303;-2.5422,-.1727,-.7967;-2.5011,-.3115,-1.7491;-1.248,-2.6278,.5229;-2.1735,.7358,-.6518;2.2561,.5778,-1.3234;2.0418,-.3731,-1.1839;1.6485,-2.0386,-.8884;2.2253,-2.2655,-.1478;.7468,-1.9976,-.4995;.2246,-.3427,2.3681;-.16,-.9163,1.6712;-.5332,-.0313,2.8754;.8672,1.7816,.7149;1.3883,1.3655,-.0068;.6716,1.0483,1.3349; 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 382.5767020362 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 3.046e-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 0.019 sec Total time needed 0.024 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:-1.5039,2.2587,-.3966;-.6199,2.0954,.0245;-2.0332,2.6813,.2891;1.7482,.8274,-2.1019;-.786,-1.8129,.3021;-1.4573,-1.2192,-.1303;-2.5422,-.1727,-.7967;-2.5011,-.3115,-1.7491;-1.248,-2.6278,.5229;-2.1735,.7358,-.6518;2.2561,.5778,-1.3234;2.0418,-.3731,-1.1839;1.6485,-2.0386,-.8884;2.2253,-2.2655,-.1478;.7468,-1.9976,-.4995;.2246,-.3427,2.3681;-.16,-.9163,1.6712;-.5332,-.0313,2.8754;.8672,1.7816,.7149;1.3883,1.3655,-.0068;.6716,1.0483,1.3349; 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 1546 GEPOL Volume 818.2360 GEPOL Surface-area 674.6606 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00683979 382.57670204 -916.58354183 -1498.22500508 581.64146325 -0.06568955 -1064.68085891 530.67401912 2.00628035 34.999995565776 34.999995565776 69.999991131552 -35.083190259531 -3.127459909637 -38.210650169168 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 -530.3548 -530.0801 -530.0674 -530.0096 -529.9697 -529.9537 -529.6632 -30.5366 -30.1686 -30.1233 -30.0130 -29.7031 -29.6088 -29.2997 -16.2000 -15.9744 -15.8858 -15.8208 -15.7744 -15.7355 -15.5935 -13.2514 -12.9439 -12.7271 -12.1392 -11.9383 -11.8141 -11.4066 -10.2106 -10.0096 -9.9647 -9.9268 -9.8728 -9.8432 -9.6399 3.0656 4.3497 4.5085 4.7772 5.3260 5.4952 6.7791 7.9854 8.2205 8.7114 9.4109 9.7659 9.9054 10.3709 22.4048 22.6335 23.0443 23.2844 23.6559 24.2659 24.6787 25.1736 25.3209 25.6248 26.0436 26.2246 26.9624 27.0952 27.5414 27.8162 28.3187 28.4672 28.7714 28.9882 30.8270 31.0815 31.5696 32.0823 32.3691 32.5395 32.8834 33.2395 33.5346 33.7616 34.0004 35.2994 35.9696 37.8791 40.2681 46.9178 47.8531 48.1443 48.2541 48.3310 48.3882 48.4501 48.5036 48.6497 48.6800 48.7132 48.7474 48.8272 48.9005 48.9655 49.1423 49.2094 49.3393 49.4861 49.6473 50.7875 51.8639 52.5586 53.2585 53.6740 54.0501 54.2126 55.7426 68.2786 68.6453 68.8520 69.1517 69.2625 69.7780 71.5350 74.4458 74.6530 75.0432 75.3137 75.7098 76.3025 76.8139 687.4678 689.3450 691.0458 694.5337 695.2069 696.0782 696.7864 -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 -0.923802 0.460016 0.456941 0.456313 -0.901555 0.476830 -0.918918 0.460313 0.471029 0.464738 -0.917321 0.457964 -0.914278 0.459091 0.467516 -0.915556 0.463215 0.457042 -0.958069 0.450882 0.447608 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 8.9238 0.5400 0.5431 0.5437 8.9016 0.5232 8.9189 0.5397 0.5290 0.5353 8.9173 0.5420 8.9143 0.5409 0.5325 8.9156 0.5368 0.5430 8.9581 0.5491 0.5524 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 -0.9238 0.4600 0.4569 0.4563 -0.9016 0.4768 -0.9189 0.4603 0.4710 0.4647 -0.9173 0.4580 -0.9143 0.4591 0.4675 -0.9156 0.4632 0.4570 -0.9581 0.4509 0.4476 1.6158 0.8187 0.7751 0.7756 1.6911 0.7989 1.6272 0.7721 0.7628 0.8119 1.6202 0.8177 1.6301 0.7730 0.8047 1.6231 0.8090 0.7755 1.5813 0.8241 0.8274 1.6158 0.8187 0.7751 0.7756 1.6911 0.7989 1.6272 0.7721 0.7628 0.8119 1.6202 0.8177 1.6301 0.7730 0.8047 1.6231 0.8090 0.7755 1.5813 0.8241 0.8274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6324 0.7759 0.1741 0.1853 0.7770 0.6110 0.7607 0.1378 0.1389 0.1845 0.7728 0.6377 0.6576 0.1553 0.1600 0.7745 0.6652 0.6668 0.7766 0.1508 0.6700 0.6764 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006926518 -533.958135274964 -1.85847 -0.18454 -2.04300 -1.24107 -0.33256 -1.57363 0.23916 -0.04182 0.19734 2.58633 6.57393 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:-1.5048,2.2575,-.3985;-.62,2.0955,.0208;-2.032,2.6756,.2893;1.7476,.8275,-2.1022;-.7851,-1.8081,.3047;-1.4575,-1.217,-.1292;-2.5417,-.1736,-.7996;-2.4976,-.3107,-1.751;-1.2458,-2.6238,.5255;-2.1738,.7344,-.6552;2.2553,.5791,-1.3238;2.0433,-.3721,-1.1853;1.6456,-2.0358,-.8915;2.2219,-2.2712,-.1572;.7483,-1.9946,-.4961;.2252,-.343,2.3737;-.1585,-.9176,1.6777;-.5343,-.0278,2.873;.866,1.779,.7174;1.3863,1.3631,-.0042;.6718,1.0464,1.3384; 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 382.6683412364 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 3.040e-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 0.013 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.5048,2.2575,-.3985;-.62,2.0955,.0208;-2.032,2.6756,.2893;1.7476,.8275,-2.1022;-.7851,-1.8081,.3047;-1.4575,-1.217,-.1292;-2.5417,-.1736,-.7996;-2.4976,-.3107,-1.751;-1.2458,-2.6238,.5255;-2.1738,.7344,-.6552;2.2553,.5791,-1.3238;2.0433,-.3721,-1.1853;1.6456,-2.0358,-.8915;2.2219,-2.2712,-.1572;.7483,-1.9946,-.4961;.2252,-.343,2.3737;-.1585,-.9176,1.6777;-.5343,-.0278,2.873;.866,1.779,.7174;1.3863,1.3631,-.0042;.6718,1.0464,1.3384; 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 1546 GEPOL Volume 817.9818 GEPOL Surface-area 674.5227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00684912 382.66834124 -916.67519035 -1498.39378495 581.71859459 -0.06562802 -1064.70792055 530.70107143 2.00622908 34.999992126723 34.999992126723 69.999984253445 -35.086425969736 -3.127677937090 -38.214103906826 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 -530.3546 -530.0762 -530.0702 -530.0099 -529.9687 -529.9560 -529.6627 -30.5462 -30.1893 -30.1302 -30.0317 -29.7210 -29.6225 -29.3082 -16.1965 -15.9865 -15.8911 -15.8261 -15.7844 -15.7428 -15.5963 -13.2608 -12.9484 -12.7411 -12.1492 -11.9440 -11.8256 -11.4160 -10.2121 -10.0143 -9.9722 -9.9319 -9.8776 -9.8465 -9.6404 3.0718 4.3626 4.5133 4.7867 5.3426 5.5068 6.7851 7.9964 8.2313 8.7135 9.4253 9.7728 9.9046 10.3751 22.3993 22.6202 23.0447 23.2737 23.6478 24.2743 24.6888 25.1737 25.3241 25.6225 26.0533 26.2471 26.9832 27.1078 27.5663 27.8332 28.3341 28.4675 28.7847 29.0014 30.8389 31.0867 31.5764 32.0939 32.3689 32.5426 32.8850 33.2340 33.5431 33.7714 34.0084 35.3115 35.9816 37.8958 40.2681 46.9268 47.8518 48.1333 48.2338 48.3170 48.3859 48.4437 48.4934 48.6375 48.6722 48.7091 48.7387 48.8215 48.9004 48.9621 49.1362 49.2024 49.3306 49.4797 49.6398 50.7736 51.8444 52.5605 53.2666 53.6775 54.0629 54.2247 55.7416 68.3469 68.7312 68.8652 69.1848 69.2932 69.7884 71.5509 74.4526 74.6900 75.0765 75.3659 75.7339 76.2828 76.8612 687.4810 689.3537 691.0615 694.5356 695.2097 696.0889 696.7746 -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 -0.923680 0.459974 0.456967 0.456265 -0.901605 0.476859 -0.918814 0.460322 0.470940 0.464795 -0.917430 0.458162 -0.914367 0.459033 0.467535 -0.915464 0.463239 0.456984 -0.958123 0.450869 0.447542 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 8.9237 0.5400 0.5430 0.5437 8.9016 0.5231 8.9188 0.5397 0.5291 0.5352 8.9174 0.5418 8.9144 0.5410 0.5325 8.9155 0.5368 0.5430 8.9581 0.5491 0.5525 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 -0.9237 0.4600 0.4570 0.4563 -0.9016 0.4769 -0.9188 0.4603 0.4709 0.4648 -0.9174 0.4582 -0.9144 0.4590 0.4675 -0.9155 0.4632 0.4570 -0.9581 0.4509 0.4475 1.6160 0.8188 0.7750 0.7756 1.6909 0.7989 1.6274 0.7721 0.7628 0.8119 1.6201 0.8175 1.6300 0.7729 0.8047 1.6234 0.8090 0.7755 1.5811 0.8241 0.8275 1.6160 0.8188 0.7750 0.7756 1.6909 0.7989 1.6274 0.7721 0.7628 0.8119 1.6201 0.8175 1.6300 0.7729 0.8047 1.6234 0.8090 0.7755 1.5811 0.8241 0.8275 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6330 0.7759 0.1739 0.1849 0.7771 0.6110 0.7608 0.1377 0.1388 0.1845 0.7729 0.6380 0.6578 0.1550 0.1596 0.7746 0.6655 0.6671 0.7767 0.1508 0.6702 0.6765 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006928012 -533.958176313704 -1.84900 -0.18546 -2.03446 -1.25072 -0.33177 -1.58249 0.23237 -0.04235 0.19003 2.58445 6.56916 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:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3433; 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 382.6337964156 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 3.043e-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 0.009 sec Total time needed 0.014 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:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3433; 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 1548 GEPOL Volume 817.9838 GEPOL Surface-area 674.5624 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00682138 382.63379642 -916.64061780 -1498.29559826 581.65498047 -0.06584920 -1064.71575940 530.70893802 2.00621411 34.999991010367 34.999991010367 69.999982020734 -35.087469559147 -3.127690464425 -38.215160023573 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 -530.3519 -530.0714 -530.0704 -530.0072 -529.9654 -529.9558 -529.6620 -30.5499 -30.1999 -30.1328 -30.0411 -29.7295 -29.6294 -29.3140 -16.1907 -15.9804 -15.8862 -15.8232 -15.7839 -15.7431 -15.5987 -13.2664 -12.9465 -12.7464 -12.1592 -11.9489 -11.8374 -11.4278 -10.2113 -10.0165 -9.9734 -9.9349 -9.8773 -9.8470 -9.6447 3.0727 4.3695 4.5165 4.7897 5.3527 5.5129 6.7838 8.0015 8.2303 8.7125 9.4257 9.7697 9.9093 10.3665 22.4010 22.6184 23.0381 23.2752 23.6372 24.2849 24.7044 25.1805 25.3311 25.6299 26.0659 26.2647 27.0024 27.1203 27.5821 27.8542 28.3412 28.4758 28.8059 29.0154 30.8505 31.0895 31.5837 32.0945 32.3844 32.5390 32.8705 33.2292 33.5363 33.7659 34.0119 35.3193 35.9831 37.8892 40.2874 46.9291 47.8459 48.1202 48.2180 48.3077 48.3875 48.4377 48.4877 48.6263 48.6777 48.7082 48.7364 48.8226 48.9019 48.9613 49.1331 49.2030 49.3310 49.4770 49.6339 50.7583 51.8330 52.5553 53.2711 53.6747 54.0662 54.2442 55.7403 68.3511 68.7621 68.8899 69.2015 69.3143 69.7978 71.5499 74.4457 74.7372 75.0623 75.3261 75.7083 76.2583 76.8415 687.4883 689.3556 691.0647 694.5445 695.2073 696.0916 696.7663 -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 -0.923310 0.459741 0.456956 0.456155 -0.901522 0.476786 -0.918432 0.460322 0.470795 0.464689 -0.917441 0.458065 -0.913992 0.458981 0.467251 -0.915223 0.463140 0.456879 -0.957978 0.450631 0.447508 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 8.9233 0.5403 0.5430 0.5438 8.9015 0.5232 8.9184 0.5397 0.5292 0.5353 8.9174 0.5419 8.9140 0.5410 0.5327 8.9152 0.5369 0.5431 8.9580 0.5494 0.5525 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 -0.9233 0.4597 0.4570 0.4562 -0.9015 0.4768 -0.9184 0.4603 0.4708 0.4647 -0.9174 0.4581 -0.9140 0.4590 0.4673 -0.9152 0.4631 0.4569 -0.9580 0.4506 0.4475 1.6164 0.8191 0.7749 0.7757 1.6910 0.7989 1.6280 0.7720 0.7629 0.8120 1.6199 0.8176 1.6305 0.7730 0.8050 1.6238 0.8090 0.7755 1.5809 0.8244 0.8276 1.6164 0.8191 0.7749 0.7757 1.6910 0.7989 1.6280 0.7720 0.7629 0.8120 1.6199 0.8176 1.6305 0.7730 0.8050 1.6238 0.8090 0.7755 1.5809 0.8244 0.8276 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6339 0.7760 0.1736 0.1844 0.7772 0.6111 0.7609 0.1376 0.1389 0.1845 0.7730 0.6385 0.6580 0.1546 0.1595 0.7748 0.6661 0.6673 0.7769 0.1510 0.6709 0.6764 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006928758 -533.958188761317 -1.86292 -0.18703 -2.04995 -1.24399 -0.33056 -1.57455 0.23079 -0.04274 0.18805 2.59169 6.58756 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:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3433; 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 382.6337964156 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 3.043e-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 0.011 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:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3433; 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 1548 GEPOL Volume 817.9838 GEPOL Surface-area 674.5624 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00681316 382.63379642 -916.64060957 -1498.29521177 581.65460220 -0.06585041 -1064.71518150 530.70836834 2.00621517 34.999991011042 34.999991011042 69.999982022084 -35.087452966475 -3.127690020361 -38.215142986836 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 -530.3530 -530.0686 -530.0657 -530.0068 -529.9656 -529.9546 -529.6605 -30.5492 -30.1982 -30.1321 -30.0402 -29.7282 -29.6285 -29.3130 -16.1906 -15.9789 -15.8850 -15.8224 -15.7829 -15.7423 -15.5979 -13.2660 -12.9464 -12.7457 -12.1592 -11.9485 -11.8368 -11.4273 -10.2110 -10.0155 -9.9718 -9.9341 -9.8769 -9.8467 -9.6438 3.0734 4.3704 4.5169 4.7903 5.3536 5.5133 6.7841 8.0020 8.2310 8.7128 9.4263 9.7703 9.9098 10.3671 22.4016 22.6190 23.0387 23.2760 23.6377 24.2855 24.7053 25.1812 25.3318 25.6305 26.0669 26.2655 27.0032 27.1209 27.5832 27.8551 28.3418 28.4763 28.8064 29.0161 30.8507 31.0900 31.5845 32.0954 32.3851 32.5396 32.8710 33.2296 33.5367 33.7667 34.0123 35.3202 35.9837 37.8898 40.2880 46.9300 47.8463 48.1208 48.2193 48.3083 48.3877 48.4381 48.4880 48.6269 48.6784 48.7089 48.7377 48.8230 48.9024 48.9620 49.1340 49.2037 49.3318 49.4776 49.6345 50.7590 51.8334 52.5559 53.2715 53.6755 54.0667 54.2447 55.7406 68.3520 68.7632 68.8904 69.2021 69.3149 69.7979 71.5506 74.4460 74.7383 75.0629 75.3271 75.7092 76.2590 76.8421 687.4897 689.3560 691.0666 694.5455 695.2088 696.0924 696.7675 -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 -0.923283 0.459699 0.456971 0.456158 -0.901539 0.476782 -0.918391 0.460308 0.470788 0.464684 -0.917455 0.458043 -0.913924 0.458987 0.467212 -0.915211 0.463133 0.456883 -0.957959 0.450612 0.447503 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 8.9233 0.5403 0.5430 0.5438 8.9015 0.5232 8.9184 0.5397 0.5292 0.5353 8.9175 0.5420 8.9139 0.5410 0.5328 8.9152 0.5369 0.5431 8.9580 0.5494 0.5525 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 -0.9233 0.4597 0.4570 0.4562 -0.9015 0.4768 -0.9184 0.4603 0.4708 0.4647 -0.9175 0.4580 -0.9139 0.4590 0.4672 -0.9152 0.4631 0.4569 -0.9580 0.4506 0.4475 1.6165 0.8191 0.7749 0.7757 1.6910 0.7989 1.6280 0.7721 0.7629 0.8120 1.6199 0.8176 1.6306 0.7730 0.8051 1.6239 0.8090 0.7755 1.5810 0.8244 0.8276 1.6165 0.8191 0.7749 0.7757 1.6910 0.7989 1.6280 0.7721 0.7629 0.8120 1.6199 0.8176 1.6306 0.7730 0.8051 1.6239 0.8090 0.7755 1.5810 0.8244 0.8276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6339 0.7760 0.1736 0.1843 0.7772 0.6111 0.7609 0.1376 0.1389 0.1845 0.7730 0.6386 0.6580 0.1546 0.1596 0.7748 0.6661 0.6673 0.7769 0.1510 0.6710 0.6764 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006928758 -533.958180537517 -1.86292 -0.18719 -2.05012 -1.24399 -0.33048 -1.57447 0.23079 -0.04259 0.18821 2.59179 6.58780