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:-.9628,2.3252,-1.1321;-1.436,2.8466,-.4762;-.0383,2.2814,-.7964;1.7217,1.1961,-.087;-1.9518,-.8496,1.676;-1.9273,-.6216,.7109;-1.8663,-.2579,-.9182;-1.5622,.673,-.9904;-2.314,-1.7403,1.7055;-1.1268,-.7878,-1.2791;1.5844,2.1597,-.2166;2.1358,2.3838,-.9723;.3439,-1.6436,-1.8809;.9446,-1.2987,-1.1871;.5527,-1.1146,-2.6575;.6176,-1.1188,2.3691;.7992,-.3858,2.9658;-.3393,-1.021,2.134;1.8559,-.5285,.1089;1.4209,-.7621,.9728;2.7689,-.824,.1859; 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 381.1986548471 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 3.029e-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 0.008 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:-.9628,2.3252,-1.1321;-1.436,2.8466,-.4762;-.0383,2.2814,-.7964;1.7217,1.1961,-.087;-1.9518,-.8496,1.676;-1.9273,-.6216,.7109;-1.8663,-.2579,-.9182;-1.5622,.673,-.9904;-2.314,-1.7403,1.7055;-1.1268,-.7878,-1.2791;1.5844,2.1597,-.2166;2.1358,2.3838,-.9723;.3439,-1.6436,-1.8809;.9446,-1.2987,-1.1871;.5527,-1.1146,-2.6575;.6176,-1.1188,2.3691;.7992,-.3858,2.9658;-.3393,-1.021,2.134;1.8559,-.5285,.1089;1.4209,-.7621,.9728;2.7689,-.824,.1859; 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 818.5789 GEPOL Surface-area 675.1797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00687425 381.19865485 -915.20552910 -1495.69292974 580.48740064 -0.06444680 -1064.70409102 530.69721677 2.00623643 35.000022928530 35.000022928530 70.000045857060 -35.085899393811 -3.127508623343 -38.213408017153 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 -530.3700 -530.0720 -530.0561 -530.0190 -529.9517 -529.9486 -529.6677 -30.5533 -30.1826 -30.1250 -30.0398 -29.7073 -29.6280 -29.3148 -16.2033 -15.8985 -15.8638 -15.8174 -15.7912 -15.7591 -15.5869 -13.2751 -12.9530 -12.7519 -12.2295 -11.8805 -11.8448 -11.4025 -10.2274 -10.0151 -9.9477 -9.9295 -9.8740 -9.8365 -9.6613 3.1193 4.3386 4.5442 4.7294 5.3341 5.4908 6.7998 7.9755 8.2540 8.6532 9.4334 9.7586 9.8914 10.3864 22.2735 22.5594 23.2949 23.4293 23.7515 24.2037 24.5532 24.8935 25.4188 25.9033 26.0530 26.3039 26.8157 27.2650 27.5441 27.8875 28.0016 28.7197 28.8580 29.3393 30.7590 31.2523 31.6913 31.8678 32.3576 32.4912 32.6533 33.0010 33.5697 33.8763 33.9867 35.1772 35.9170 37.6662 40.4890 46.9161 47.8061 48.0844 48.2336 48.2567 48.3983 48.4132 48.5371 48.6304 48.6761 48.6991 48.7287 48.8225 48.9015 48.9671 49.1133 49.1852 49.3788 49.4938 49.6043 50.9334 51.7327 52.5260 53.3730 53.6383 53.9089 54.2815 55.4984 68.0646 68.9006 69.0571 69.1223 69.2619 70.0166 71.3722 74.0997 74.7085 75.1643 75.4529 75.6937 76.2913 76.6825 687.4009 689.2695 691.1974 694.3981 695.2880 696.0758 696.7267 -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 -0.919313 0.456445 0.458568 0.465630 -0.923392 0.461697 -0.956854 0.450527 0.456820 0.446475 -0.915425 0.459055 -0.914019 0.462504 0.456462 -0.918504 0.460184 0.464744 -0.899448 0.477161 0.470682 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 8.9193 0.5436 0.5414 0.5344 8.9234 0.5383 8.9569 0.5495 0.5432 0.5535 8.9154 0.5409 8.9140 0.5375 0.5435 8.9185 0.5398 0.5353 8.8994 0.5228 0.5293 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 -0.9193 0.4564 0.4586 0.4656 -0.9234 0.4617 -0.9569 0.4505 0.4568 0.4465 -0.9154 0.4591 -0.9140 0.4625 0.4565 -0.9185 0.4602 0.4647 -0.8994 0.4772 0.4707 1.6171 0.7755 0.8172 0.8070 1.6175 0.8165 1.5814 0.8248 0.7749 0.8283 1.6274 0.7733 1.6254 0.8093 0.7759 1.6276 0.7723 0.8116 1.6956 0.7972 0.7630 1.6171 0.7755 0.8172 0.8070 1.6175 0.8165 1.5814 0.8248 0.7749 0.8283 1.6274 0.7733 1.6254 0.8093 0.7759 1.6276 0.7723 0.8116 1.6956 0.7972 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7771 0.6561 0.1542 0.1611 0.6623 0.1438 0.6347 0.7761 0.1738 0.1815 0.6708 0.6794 0.1493 0.7747 0.6707 0.7771 0.1372 0.7731 0.6381 0.1843 0.6106 0.7611 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.006820809 -533.958218714328 1.96318 0.35570 2.31887 0.54256 -0.02000 0.52256 0.18008 0.11784 0.29792 2.39562 6.08918 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:-.9627,2.3292,-1.1329;-1.4358,2.8368,-.4671;-.0374,2.2827,-.7995;1.7234,1.1966,-.0874;-1.9516,-.8493,1.6745;-1.9274,-.6224,.7091;-1.868,-.2553,-.9201;-1.5613,.6745,-.9917;-2.3148,-1.7397,1.7059;-1.1288,-.7862,-1.2801;1.5851,2.1605,-.2143;2.1335,2.3859,-.9718;.343,-1.6435,-1.8759;.946,-1.294,-1.1867;.5526,-1.1241,-2.6582;.6178,-1.1176,2.3696;.7984,-.382,2.9629;-.3388,-1.0217,2.1328;1.8573,-.5279,.1091;1.4204,-.7661,.9709;2.7699,-.8249,.1862; 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 381.1728084512 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 3.032e-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:-.9627,2.3292,-1.1329;-1.4358,2.8368,-.4671;-.0374,2.2827,-.7995;1.7234,1.1966,-.0874;-1.9516,-.8493,1.6745;-1.9274,-.6224,.7091;-1.868,-.2553,-.9201;-1.5613,.6745,-.9917;-2.3148,-1.7397,1.7059;-1.1288,-.7862,-1.2801;1.5851,2.1605,-.2143;2.1335,2.3859,-.9718;.343,-1.6435,-1.8759;.946,-1.294,-1.1867;.5526,-1.1241,-2.6582;.6178,-1.1176,2.3696;.7984,-.382,2.9629;-.3388,-1.0217,2.1328;1.8573,-.5279,.1091;1.4204,-.7661,.9709;2.7699,-.8249,.1862; 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 1541 GEPOL Volume 818.4554 GEPOL Surface-area 675.1045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00688233 381.17280845 -915.17969078 -1495.63265000 580.45295922 -0.06447969 -1064.70733633 530.70045400 2.00623031 35.000022358360 35.000022358360 70.000044716719 -35.086222888987 -3.127502150466 -38.213725039453 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 -530.3730 -530.0723 -530.0555 -530.0142 -529.9533 -529.9527 -529.6714 -30.5548 -30.1833 -30.1274 -30.0423 -29.7103 -29.6295 -29.3196 -16.2043 -15.8989 -15.8643 -15.8223 -15.7930 -15.7599 -15.5857 -13.2741 -12.9516 -12.7526 -12.2253 -11.8911 -11.8456 -11.4068 -10.2308 -10.0147 -9.9468 -9.9287 -9.8758 -9.8369 -9.6649 3.1198 4.3399 4.5428 4.7300 5.3370 5.4915 6.8010 7.9770 8.2492 8.6606 9.4315 9.7547 9.8879 10.3788 22.2745 22.5618 23.2960 23.4305 23.7594 24.2025 24.5511 24.8941 25.4272 25.9063 26.0536 26.3081 26.8226 27.2643 27.5419 27.8868 28.0021 28.7303 28.8629 29.3374 30.7614 31.2534 31.6859 31.8592 32.3488 32.4785 32.6539 33.0101 33.5624 33.8798 33.9774 35.1878 35.9146 37.6743 40.4954 46.9124 47.8091 48.0829 48.2310 48.2566 48.3891 48.4141 48.5356 48.6286 48.6807 48.6967 48.7297 48.8216 48.8975 48.9638 49.1128 49.1845 49.3767 49.4919 49.6017 50.9304 51.7377 52.5032 53.3706 53.6374 53.9055 54.2817 55.5133 68.0832 68.9231 69.0744 69.1019 69.2559 70.0158 71.3677 74.1172 74.7002 75.1647 75.4459 75.6739 76.2818 76.6633 687.3994 689.2715 691.1918 694.4083 695.2800 696.0703 696.7193 -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 -0.919174 0.456453 0.458403 0.465589 -0.923365 0.461644 -0.956703 0.450311 0.456849 0.446613 -0.915389 0.459016 -0.914238 0.462593 0.456427 -0.918491 0.460188 0.464740 -0.899393 0.477177 0.470749 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 8.9192 0.5435 0.5416 0.5344 8.9234 0.5384 8.9567 0.5497 0.5432 0.5534 8.9154 0.5410 8.9142 0.5374 0.5436 8.9185 0.5398 0.5353 8.8994 0.5228 0.5293 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 -0.9192 0.4565 0.4584 0.4656 -0.9234 0.4616 -0.9567 0.4503 0.4568 0.4466 -0.9154 0.4590 -0.9142 0.4626 0.4564 -0.9185 0.4602 0.4647 -0.8994 0.4772 0.4707 1.6173 0.7754 0.8174 0.8071 1.6175 0.8165 1.5816 0.8250 0.7749 0.8282 1.6275 0.7733 1.6251 0.8092 0.7759 1.6276 0.7723 0.8116 1.6957 0.7972 0.7629 1.6173 0.7754 0.8174 0.8071 1.6175 0.8165 1.5816 0.8250 0.7749 0.8282 1.6275 0.7733 1.6251 0.8092 0.7759 1.6276 0.7723 0.8116 1.6957 0.7972 0.7629 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7771 0.6564 0.1541 0.1610 0.6625 0.1437 0.6348 0.7761 0.1737 0.1814 0.6712 0.6794 0.1493 0.7747 0.6703 0.7772 0.1374 0.7731 0.6382 0.1842 0.6107 0.7611 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.006820434 -533.958242220869 1.96281 0.35577 2.31858 0.51884 -0.02109 0.49775 0.17087 0.11878 0.28964 2.38903 6.07244 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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6734;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; 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 381.1581537530 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 3.033e-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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6734;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; 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 1542 GEPOL Volume 818.5164 GEPOL Surface-area 675.2574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00687500 381.15815375 -915.16502875 -1495.59777531 580.43274655 -0.06452027 -1064.70772889 530.70085389 2.00622954 35.000024564974 35.000024564974 70.000049129947 -35.086269202831 -3.127490127794 -38.213759330625 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 -530.3730 -530.0703 -530.0586 -530.0113 -529.9551 -529.9525 -529.6709 -30.5553 -30.1842 -30.1284 -30.0413 -29.7119 -29.6297 -29.3208 -16.2051 -15.8985 -15.8636 -15.8243 -15.7935 -15.7614 -15.5838 -13.2734 -12.9523 -12.7518 -12.2265 -11.8910 -11.8458 -11.4081 -10.2284 -10.0157 -9.9486 -9.9300 -9.8753 -9.8372 -9.6651 3.1195 4.3406 4.5421 4.7315 5.3370 5.4919 6.8015 7.9759 8.2484 8.6629 9.4287 9.7527 9.8863 10.3786 22.2770 22.5642 23.3009 23.4319 23.7566 24.2053 24.5482 24.8956 25.4274 25.9089 26.0576 26.3078 26.8186 27.2665 27.5413 27.8930 28.0004 28.7314 28.8662 29.3339 30.7642 31.2463 31.6790 31.8618 32.3548 32.4778 32.6561 33.0106 33.5663 33.8765 33.9781 35.1868 35.9193 37.6726 40.5094 46.9147 47.8117 48.0813 48.2315 48.2567 48.3872 48.4123 48.5343 48.6278 48.6781 48.6985 48.7291 48.8220 48.8968 48.9624 49.1127 49.1860 49.3771 49.4925 49.6009 50.9318 51.7379 52.4975 53.3697 53.6352 53.9088 54.2781 55.5169 68.0778 68.9129 69.0817 69.1110 69.2608 70.0085 71.3623 74.1237 74.7166 75.1649 75.4310 75.6629 76.2675 76.6639 687.3992 689.2720 691.1870 694.4098 695.2798 696.0719 696.7140 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 -0.919148 0.456421 0.458382 0.465578 -0.923362 0.461617 -0.956621 0.450262 0.456878 0.446603 -0.915364 0.459036 -0.914294 0.462565 0.456431 -0.918459 0.460177 0.464728 -0.899375 0.477191 0.470756 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 8.9191 0.5436 0.5416 0.5344 8.9234 0.5384 8.9566 0.5497 0.5431 0.5534 8.9154 0.5410 8.9143 0.5374 0.5436 8.9185 0.5398 0.5353 8.8994 0.5228 0.5292 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 -0.9191 0.4564 0.4584 0.4656 -0.9234 0.4616 -0.9566 0.4503 0.4569 0.4466 -0.9154 0.4590 -0.9143 0.4626 0.4564 -0.9185 0.4602 0.4647 -0.8994 0.4772 0.4708 1.6173 0.7754 0.8174 0.8071 1.6175 0.8166 1.5817 0.8250 0.7749 0.8282 1.6275 0.7733 1.6250 0.8093 0.7760 1.6277 0.7723 0.8116 1.6957 0.7972 0.7629 1.6173 0.7754 0.8174 0.8071 1.6175 0.8166 1.5817 0.8250 0.7749 0.8282 1.6275 0.7733 1.6250 0.8093 0.7760 1.6277 0.7723 0.8116 1.6957 0.7972 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7772 0.6566 0.1540 0.1609 0.6626 0.1435 0.6349 0.7760 0.1736 0.1814 0.6714 0.6794 0.1493 0.7747 0.6702 0.7772 0.1375 0.7731 0.6383 0.1842 0.6107 0.7611 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.006820320 -533.958242282889 1.96343 0.35601 2.31944 0.52174 -0.02090 0.50085 0.18009 0.11923 0.29932 2.39171 6.07924 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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6734;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; 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 381.1581537530 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 3.033e-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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6734;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; 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 1542 GEPOL Volume 818.5164 GEPOL Surface-area 675.2574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00687717 381.15815375 -915.16503092 -1495.59807094 580.43304001 -0.06451718 -1064.70778742 530.70091025 2.00622944 35.000024563153 35.000024563153 70.000049126306 -35.086293493305 -3.127491128886 -38.213784622191 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 -530.3740 -530.0737 -530.0557 -530.0110 -529.9521 -529.9515 -529.6718 -30.5554 -30.1837 -30.1280 -30.0414 -29.7113 -29.6299 -29.3207 -16.2052 -15.8984 -15.8635 -15.8245 -15.7929 -15.7608 -15.5838 -13.2735 -12.9522 -12.7515 -12.2266 -11.8911 -11.8453 -11.4081 -10.2284 -10.0162 -9.9481 -9.9293 -9.8751 -9.8369 -9.6651 3.1196 4.3408 4.5423 4.7315 5.3372 5.4919 6.8016 7.9760 8.2484 8.6630 9.4292 9.7526 9.8864 10.3787 22.2771 22.5645 23.3010 23.4321 23.7566 24.2055 24.5484 24.8958 25.4281 25.9093 26.0574 26.3077 26.8188 27.2668 27.5415 27.8930 28.0007 28.7316 28.8663 29.3341 30.7643 31.2465 31.6790 31.8620 32.3550 32.4776 32.6561 33.0106 33.5664 33.8769 33.9780 35.1872 35.9192 37.6727 40.5094 46.9149 47.8117 48.0810 48.2321 48.2566 48.3872 48.4125 48.5341 48.6281 48.6784 48.6981 48.7298 48.8221 48.8971 48.9628 49.1128 49.1858 49.3774 49.4926 49.6013 50.9318 51.7379 52.4977 53.3694 53.6355 53.9090 54.2783 55.5170 68.0780 68.9133 69.0816 69.1114 69.2609 70.0084 71.3624 74.1237 74.7171 75.1648 75.4315 75.6629 76.2679 76.6637 687.3994 689.2720 691.1878 694.4104 695.2807 696.0708 696.7141 -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 -0.919116 0.456415 0.458350 0.465551 -0.923336 0.461597 -0.956596 0.450259 0.456871 0.446577 -0.915335 0.459025 -0.914310 0.462588 0.456426 -0.918452 0.460201 0.464718 -0.899374 0.477178 0.470763 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 8.9191 0.5436 0.5416 0.5344 8.9233 0.5384 8.9566 0.5497 0.5431 0.5534 8.9153 0.5410 8.9143 0.5374 0.5436 8.9185 0.5398 0.5353 8.8994 0.5228 0.5292 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 -0.9191 0.4564 0.4584 0.4656 -0.9233 0.4616 -0.9566 0.4503 0.4569 0.4466 -0.9153 0.4590 -0.9143 0.4626 0.4564 -0.9185 0.4602 0.4647 -0.8994 0.4772 0.4708 1.6173 0.7754 0.8174 0.8071 1.6175 0.8166 1.5817 0.8250 0.7749 0.8283 1.6275 0.7733 1.6250 0.8093 0.7760 1.6277 0.7722 0.8116 1.6957 0.7972 0.7629 1.6173 0.7754 0.8174 0.8071 1.6175 0.8166 1.5817 0.8250 0.7749 0.8283 1.6275 0.7733 1.6250 0.8093 0.7760 1.6277 0.7722 0.8116 1.6957 0.7972 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7772 0.6566 0.1539 0.1609 0.6626 0.1435 0.6349 0.7761 0.1736 0.1814 0.6714 0.6794 0.1493 0.7747 0.6702 0.7772 0.1376 0.7731 0.6383 0.1842 0.6107 0.7611 0 1 0 2 0 7 2 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.006820320 -533.958244454325 1.96343 0.35599 2.31942 0.52174 -0.02086 0.50088 0.18009 0.11910 0.29919 2.39168 6.07917