Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6774,-1.2773,-.0103;1.5756,-2.3232,.1348;-.6025,-1.7556,-.2584;.6772,-.4921,1.1523;1.1014,-.4659,-1.1962;2.0621,-.0713,-1.1596;.4523,.276,-1.5292;-2.5549,2.3706,-.1615;-1.1106,.3037,1.9845;-.3849,1.3438,-2.0733;-.1663,2.1525,-1.5928;3.4262,.4789,-1.0948;3.3479,1.4379,-1.0325;-1.3397,1.1834,-1.8707;3.7596,.1888,-.21;-2.2218,2.8925,.5945;-2.9884,3.3878,.9056;-1.9837,.6563,2.1907;-2.0329,1.4969,1.686;-2.9502,1.0828,-1.3869;-3.203,.3385,-.7832;-3.666,1.186,-2.0219;4.1643,-.4053,1.3394;4.0488,-1.3577,1.2503;3.4136,-.13,1.8769;-3.4791,-.8015,.4312;-2.9815,-.3286,1.1384;-2.8924,-1.5207,.1759; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 913.0025128972 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 2.036e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6774,-1.2773,-.0103;1.5756,-2.3232,.1348;-.6025,-1.7556,-.2584;.6772,-.4921,1.1523;1.1014,-.4659,-1.1962;2.0621,-.0713,-1.1596;.4523,.276,-1.5292;-2.5549,2.3706,-.1615;-1.1106,.3037,1.9845;-.3849,1.3438,-2.0733;-.1663,2.1525,-1.5928;3.4262,.4789,-1.0948;3.3479,1.4379,-1.0325;-1.3397,1.1834,-1.8707;3.7596,.1888,-.21;-2.2218,2.8925,.5945;-2.9884,3.3878,.9056;-1.9837,.6563,2.1907;-2.0329,1.4969,1.686;-2.9502,1.0828,-1.3869;-3.203,.3385,-.7832;-3.666,1.186,-2.0219;4.1643,-.4053,1.3394;4.0488,-1.3577,1.2503;3.4136,-.13,1.8769;-3.4791,-.8015,.4312;-2.9815,-.3286,1.1384;-2.8924,-1.5207,.1759; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2003 GEPOL Volume 1282.0339 GEPOL Surface-area 963.7641 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30680247 913.00251290 -1847.30931537 -3114.16300574 1266.85369038 -0.08145020 -1862.82229847 928.51549601 2.00623717 55.999988084115 55.999988084115 111.999976168229 -59.251958029612 -5.079774755353 -64.331732784965 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7475 -681.7018 -681.6092 -531.1247 -530.6699 -530.6242 -530.6134 -530.4336 -530.1603 -530.1435 -530.0339 -192.2901 -35.7265 -34.4297 -34.3760 -31.4598 -30.7939 -30.6460 -30.4097 -30.2189 -30.0937 -30.0289 -29.6425 -17.7613 -17.3671 -16.4237 -16.3457 -16.3144 -16.2059 -16.0950 -15.8888 -15.8368 -15.7880 -15.3334 -15.0557 -13.6196 -13.2296 -13.0786 -12.9700 -12.7896 -12.6674 -12.4592 -12.3982 -12.1525 -12.0790 -12.0043 -11.6227 -11.5571 -11.3632 -10.5287 -10.4457 -10.3644 -10.3348 -10.0885 -10.0517 -9.8745 2.8799 3.3675 4.2668 4.6749 4.8059 5.2346 5.5324 6.0736 6.6662 7.1064 7.7349 7.9703 8.2205 8.4868 8.7600 8.9970 9.1834 9.5753 10.2162 10.5400 11.4621 12.9341 14.0777 14.9392 21.8583 22.1165 22.8216 22.8471 23.3766 23.6338 23.7480 24.2978 24.8228 24.9252 25.2059 25.3630 25.5130 26.2961 26.5813 26.7318 27.0848 27.3271 27.5188 27.8228 28.2825 28.3917 29.0499 29.6736 29.9454 30.2526 30.3858 30.8331 31.0429 31.3160 31.3880 31.6416 32.0126 32.2377 32.5936 32.7135 32.9922 33.1987 33.3980 33.7015 33.8212 34.0805 34.1533 34.4792 35.0493 35.5182 35.9561 36.3302 36.5655 36.8747 37.2865 38.0356 38.8161 39.9437 40.7821 41.6653 42.8711 44.9871 46.0495 46.4394 46.9220 47.4258 47.6447 47.8103 47.9121 48.0027 48.1387 48.2008 48.2593 48.2859 48.3159 48.3932 48.5047 48.5293 48.5833 48.6880 48.7520 48.8382 49.0405 49.0835 49.2129 49.3373 49.5704 50.1025 50.3151 51.8666 52.2437 52.4384 52.7792 53.1055 53.7393 53.9123 54.7938 56.1397 57.0752 60.4894 64.9352 66.9118 67.0225 67.7977 68.1064 68.6806 68.8911 69.2956 69.7168 69.9182 69.9643 72.4903 73.3524 73.8233 74.6424 74.7390 74.8918 75.7702 76.7651 80.5020 82.5788 87.9947 88.9374 89.0535 270.2877 686.8014 687.7122 691.7864 693.1331 693.9055 695.1829 696.5054 698.5649 890.3271 891.5055 899.2735 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704953 -0.391495 -0.393741 -0.404566 -0.816650 0.526670 0.532052 0.462962 0.455161 -0.905365 0.474687 -0.901170 0.476021 0.486443 0.479057 -0.908306 0.461692 -0.925661 0.453735 -0.900361 0.473021 0.475183 -0.864728 0.474958 0.474669 -0.914459 0.458086 0.457153 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2950 9.3915 9.3937 9.4046 8.8167 0.4733 0.4679 0.5370 0.5448 8.9054 0.5253 8.9012 0.5240 0.5136 0.5209 8.9083 0.5383 8.9257 0.5463 8.9004 0.5270 0.5248 8.8647 0.5250 0.5253 8.9145 0.5419 0.5428 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7050 -0.3915 -0.3937 -0.4046 -0.8167 0.5267 0.5321 0.4630 0.4552 -0.9054 0.4747 -0.9012 0.4760 0.4864 0.4791 -0.9083 0.4617 -0.9257 0.4537 -0.9004 0.4730 0.4752 -0.8647 0.4750 0.4747 -0.9145 0.4581 0.4572 3.6632 1.0066 1.0083 1.0032 1.8160 0.7425 0.7363 0.8060 0.7990 1.6689 0.7611 1.6724 0.7588 0.7877 0.7945 1.6340 0.7718 1.6160 0.8211 1.6904 0.8028 0.7601 1.6977 0.7614 0.7624 1.6348 0.8174 0.7866 3.6632 1.0066 1.0083 1.0032 1.8160 0.7425 0.7363 0.8060 0.7990 1.6689 0.7611 1.6724 0.7588 0.7877 0.7945 1.6340 0.7718 1.6160 0.8211 1.6904 0.8028 0.7601 1.6977 0.7614 0.7624 1.6348 0.8174 0.7866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9688 0.9449 0.9029 0.7681 0.4986 0.4949 0.2384 0.2345 0.6786 0.1223 0.7409 0.7568 0.6323 0.7581 0.6352 0.1518 0.1583 0.7730 0.1516 0.6707 0.1609 0.6194 0.7571 0.1795 0.7560 0.7552 0.6572 0.7601 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010815356 -934.226221191241 -7.32100 7.05877 -0.26223 16.22954 -13.22828 3.00127 -2.16633 1.37975 -0.78658 3.11369 7.91437 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6755,-1.2765,-.0108;1.5716,-2.3239,.137;-.6053,-1.753,-.2595;.6756,-.489,1.1497;1.1014,-.4677,-1.1977;2.062,-.0733,-1.1602;.453,.2747,-1.5307;-2.5517,2.3736,-.161;-1.1121,.3048,1.986;-.3846,1.342,-2.0754;-.1642,2.1497,-1.5967;3.4259,.4791,-1.0937;3.3465,1.4379,-1.0314;-1.3388,1.1835,-1.8709;3.7599,.1897,-.2091;-2.223,2.8947,.5969;-2.9925,3.3809,.9092;-1.9856,.6565,2.191;-2.0339,1.4973,1.6872;-2.9491,1.084,-1.3855;-3.2008,.337,-.7851;-3.6641,1.1868,-2.0214;4.1688,-.4048,1.3385;4.0524,-1.3572,1.2505;3.4194,-.129,1.8777;-3.481,-.8014,.4315;-2.9827,-.3295,1.1385;-2.8939,-1.5196,.1746; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 912.9360855870 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 2.036e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6755,-1.2765,-.0108;1.5716,-2.3239,.137;-.6053,-1.753,-.2595;.6756,-.489,1.1497;1.1014,-.4677,-1.1977;2.062,-.0733,-1.1602;.453,.2747,-1.5307;-2.5517,2.3736,-.161;-1.1121,.3048,1.986;-.3846,1.342,-2.0754;-.1642,2.1497,-1.5967;3.4259,.4791,-1.0937;3.3465,1.4379,-1.0314;-1.3388,1.1835,-1.8709;3.7599,.1897,-.2091;-2.223,2.8947,.5969;-2.9925,3.3809,.9092;-1.9856,.6565,2.191;-2.0339,1.4973,1.6872;-2.9491,1.084,-1.3855;-3.2008,.337,-.7851;-3.6641,1.1868,-2.0214;4.1688,-.4048,1.3385;4.0524,-1.3572,1.2505;3.4194,-.129,1.8777;-3.481,-.8014,.4315;-2.9827,-.3295,1.1385;-2.8939,-1.5196,.1746; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2002 GEPOL Volume 1281.8903 GEPOL Surface-area 964.0612 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30677694 912.93608559 -1847.24286253 -3114.01946745 1266.77660492 -0.08152100 -1862.83487261 928.52809566 2.00622349 55.999988957374 55.999988957374 111.999977914747 -59.253473598197 -5.079850818081 -64.333324416279 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7488 -681.7047 -681.6081 -531.1281 -530.6705 -530.6198 -530.6103 -530.4389 -530.1568 -530.1400 -530.0360 -192.2897 -35.7277 -34.4300 -34.3779 -31.4629 -30.7970 -30.6501 -30.4154 -30.2216 -30.1041 -30.0347 -29.6492 -17.7615 -17.3683 -16.4299 -16.3452 -16.3152 -16.2048 -16.0965 -15.8962 -15.8374 -15.7945 -15.3348 -15.0565 -13.6221 -13.2310 -13.0804 -12.9713 -12.7908 -12.6690 -12.4593 -12.4021 -12.1537 -12.0848 -12.0054 -11.6271 -11.5579 -11.3652 -10.5285 -10.4481 -10.3644 -10.3368 -10.0890 -10.0550 -9.8757 2.8825 3.3667 4.2700 4.6808 4.8077 5.2423 5.5365 6.0726 6.6678 7.1079 7.7399 7.9702 8.2189 8.4893 8.7624 9.0003 9.1838 9.5716 10.2162 10.5397 11.4622 12.9338 14.0704 14.9396 21.8627 22.1147 22.8209 22.8410 23.3813 23.6386 23.7484 24.3005 24.8249 24.9283 25.2147 25.3636 25.5139 26.2957 26.5877 26.7402 27.1007 27.3346 27.5239 27.8230 28.2819 28.3963 29.0410 29.6676 29.9392 30.2547 30.3816 30.8363 31.0437 31.3225 31.3855 31.6419 32.0115 32.2399 32.5922 32.7130 33.0020 33.2039 33.4002 33.7003 33.8146 34.0767 34.1527 34.4728 35.0562 35.5059 35.9480 36.3301 36.5747 36.8650 37.2879 38.0193 38.8287 39.9510 40.7797 41.6636 42.8643 44.9942 46.0495 46.4322 46.9235 47.4276 47.6416 47.8115 47.9064 47.9992 48.1326 48.1988 48.2626 48.2839 48.3136 48.3906 48.5029 48.5249 48.5737 48.6852 48.7520 48.8347 49.0396 49.0814 49.2140 49.3377 49.5655 50.0970 50.2982 51.8692 52.2458 52.4335 52.7812 53.1069 53.7340 53.9163 54.8099 56.1406 57.0657 60.4896 64.9343 66.9130 67.0364 67.8093 68.1340 68.6957 68.9126 69.3014 69.7223 69.9215 69.9604 72.4857 73.3695 73.8206 74.6489 74.7455 74.9097 75.7897 76.7580 80.4926 82.5753 87.9962 88.9360 89.0549 270.2903 686.8046 687.7110 691.7896 693.1279 693.9058 695.1876 696.5035 698.5626 890.3320 891.4983 899.2736 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704740 -0.391409 -0.394039 -0.404184 -0.816577 0.526688 0.532127 0.462978 0.455179 -0.905354 0.474699 -0.901276 0.475959 0.486477 0.479050 -0.908300 0.461657 -0.925598 0.453716 -0.900309 0.472918 0.475177 -0.864685 0.474978 0.474699 -0.914456 0.458041 0.457104 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2953 9.3914 9.3940 9.4042 8.8166 0.4733 0.4679 0.5370 0.5448 8.9054 0.5253 8.9013 0.5240 0.5135 0.5210 8.9083 0.5383 8.9256 0.5463 8.9003 0.5271 0.5248 8.8647 0.5250 0.5253 8.9145 0.5420 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7047 -0.3914 -0.3940 -0.4042 -0.8166 0.5267 0.5321 0.4630 0.4552 -0.9054 0.4747 -0.9013 0.4760 0.4865 0.4790 -0.9083 0.4617 -0.9256 0.4537 -0.9003 0.4729 0.4752 -0.8647 0.4750 0.4747 -0.9145 0.4580 0.4571 3.6635 1.0068 1.0079 1.0036 1.8162 0.7426 0.7362 0.8060 0.7989 1.6689 0.7610 1.6722 0.7589 0.7878 0.7945 1.6340 0.7717 1.6161 0.8211 1.6905 0.8029 0.7600 1.6977 0.7613 0.7623 1.6348 0.8175 0.7867 3.6635 1.0068 1.0079 1.0036 1.8162 0.7426 0.7362 0.8060 0.7989 1.6689 0.7610 1.6722 0.7589 0.7878 0.7945 1.6340 0.7717 1.6161 0.8211 1.6905 0.8029 0.7600 1.6977 0.7613 0.7623 1.6348 0.8175 0.7867 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9691 0.9444 0.9036 0.7681 0.4989 0.4950 0.2382 0.2343 0.6789 0.1221 0.7410 0.7568 0.6324 0.7581 0.6352 0.1518 0.1584 0.7731 0.1515 0.6709 0.1607 0.6198 0.7572 0.1793 0.7561 0.7553 0.6575 0.7601 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010812470 -934.226234069279 -7.29350 7.04354 -0.24997 16.21241 -13.22138 2.99103 -2.16283 1.37635 -0.78647 3.10279 7.88666 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6755,-1.2765,-.0108;1.5716,-2.3239,.137;-.6053,-1.753,-.2595;.6756,-.489,1.1497;1.1014,-.4677,-1.1977;2.062,-.0733,-1.1602;.453,.2747,-1.5307;-2.5517,2.3736,-.161;-1.1121,.3048,1.986;-.3846,1.342,-2.0754;-.1642,2.1497,-1.5967;3.4259,.4791,-1.0937;3.3465,1.4379,-1.0314;-1.3388,1.1835,-1.8709;3.7599,.1897,-.2091;-2.223,2.8947,.5969;-2.9925,3.3809,.9092;-1.9856,.6565,2.191;-2.0339,1.4973,1.6872;-2.9491,1.084,-1.3855;-3.2008,.337,-.7851;-3.6641,1.1868,-2.0214;4.1688,-.4048,1.3385;4.0524,-1.3572,1.2505;3.4194,-.129,1.8777;-3.481,-.8014,.4315;-2.9827,-.3295,1.1385;-2.8939,-1.5196,.1746; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 912.9360855870 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 2.036e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6755,-1.2765,-.0108;1.5716,-2.3239,.137;-.6053,-1.753,-.2595;.6756,-.489,1.1497;1.1014,-.4677,-1.1977;2.062,-.0733,-1.1602;.453,.2747,-1.5307;-2.5517,2.3736,-.161;-1.1121,.3048,1.986;-.3846,1.342,-2.0754;-.1642,2.1497,-1.5967;3.4259,.4791,-1.0937;3.3465,1.4379,-1.0314;-1.3388,1.1835,-1.8709;3.7599,.1897,-.2091;-2.223,2.8947,.5969;-2.9925,3.3809,.9092;-1.9856,.6565,2.191;-2.0339,1.4973,1.6872;-2.9491,1.084,-1.3855;-3.2008,.337,-.7851;-3.6641,1.1868,-2.0214;4.1688,-.4048,1.3385;4.0524,-1.3572,1.2505;3.4194,-.129,1.8777;-3.481,-.8014,.4315;-2.9827,-.3295,1.1385;-2.8939,-1.5196,.1746; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2002 GEPOL Volume 1281.8903 GEPOL Surface-area 964.0612 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30674098 912.93608559 -1847.24282656 -3114.01743269 1266.77460613 -0.08152207 -1862.83246336 928.52572239 2.00622602 55.999988955872 55.999988955872 111.999977911744 -59.253406605447 -5.079848551913 -64.333255157360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7484 -681.7040 -681.6089 -531.1271 -530.6710 -530.6138 -530.6099 -530.4363 -530.1482 -530.1401 -530.0330 -192.2894 -35.7276 -34.4298 -34.3781 -31.4623 -30.7963 -30.6491 -30.4139 -30.2208 -30.1016 -30.0332 -29.6476 -17.7612 -17.3679 -16.4280 -16.3445 -16.3143 -16.2050 -16.0960 -15.8940 -15.8371 -15.7931 -15.3347 -15.0564 -13.6212 -13.2304 -13.0803 -12.9711 -12.7897 -12.6686 -12.4592 -12.4012 -12.1534 -12.0835 -12.0051 -11.6258 -11.5578 -11.3648 -10.5281 -10.4465 -10.3643 -10.3356 -10.0884 -10.0521 -9.8746 2.8833 3.3669 4.2707 4.6818 4.8083 5.2434 5.5370 6.0727 6.6682 7.1082 7.7404 7.9707 8.2193 8.4900 8.7629 9.0008 9.1847 9.5724 10.2166 10.5401 11.4625 12.9339 14.0706 14.9398 21.8633 22.1152 22.8212 22.8414 23.3825 23.6394 23.7488 24.3011 24.8253 24.9286 25.2161 25.3644 25.5145 26.2962 26.5887 26.7410 27.1018 27.3353 27.5246 27.8237 28.2823 28.3970 29.0419 29.6683 29.9397 30.2551 30.3821 30.8364 31.0444 31.3234 31.3867 31.6425 32.0118 32.2404 32.5926 32.7136 33.0031 33.2049 33.4010 33.7006 33.8151 34.0773 34.1534 34.4738 35.0565 35.5062 35.9480 36.3304 36.5752 36.8653 37.2880 38.0192 38.8294 39.9514 40.7799 41.6641 42.8648 44.9945 46.0497 46.4323 46.9239 47.4286 47.6424 47.8118 47.9073 47.9999 48.1336 48.1996 48.2635 48.2848 48.3141 48.3913 48.5036 48.5258 48.5750 48.6868 48.7525 48.8353 49.0398 49.0820 49.2160 49.3381 49.5664 50.0979 50.2995 51.8694 52.2462 52.4341 52.7819 53.1073 53.7349 53.9169 54.8116 56.1411 57.0657 60.4897 64.9342 66.9133 67.0365 67.8100 68.1359 68.6968 68.9137 69.3019 69.7229 69.9218 69.9611 72.4855 73.3715 73.8217 74.6495 74.7461 74.9105 75.7911 76.7585 80.4931 82.5755 87.9963 88.9360 89.0551 270.2905 686.8074 687.7114 691.7933 693.1316 693.9075 695.1900 696.5059 698.5640 890.3321 891.4983 899.2737 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704737 -0.391418 -0.394039 -0.404177 -0.816569 0.526684 0.532103 0.462931 0.455159 -0.905278 0.474687 -0.901272 0.475950 0.486441 0.479047 -0.908181 0.461625 -0.925564 0.453684 -0.900274 0.472896 0.475158 -0.864690 0.474981 0.474702 -0.914463 0.458033 0.457106 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2953 9.3914 9.3940 9.4042 8.8166 0.4733 0.4679 0.5371 0.5448 8.9053 0.5253 8.9013 0.5240 0.5136 0.5210 8.9082 0.5384 8.9256 0.5463 8.9003 0.5271 0.5248 8.8647 0.5250 0.5253 8.9145 0.5420 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7047 -0.3914 -0.3940 -0.4042 -0.8166 0.5267 0.5321 0.4629 0.4552 -0.9053 0.4747 -0.9013 0.4760 0.4864 0.4790 -0.9082 0.4616 -0.9256 0.4537 -0.9003 0.4729 0.4752 -0.8647 0.4750 0.4747 -0.9145 0.4580 0.4571 3.6635 1.0068 1.0079 1.0037 1.8162 0.7426 0.7362 0.8061 0.7989 1.6690 0.7610 1.6722 0.7589 0.7878 0.7945 1.6342 0.7718 1.6161 0.8212 1.6905 0.8030 0.7601 1.6977 0.7613 0.7623 1.6348 0.8175 0.7867 3.6635 1.0068 1.0079 1.0037 1.8162 0.7426 0.7362 0.8061 0.7989 1.6690 0.7610 1.6722 0.7589 0.7878 0.7945 1.6342 0.7718 1.6161 0.8212 1.6905 0.8030 0.7601 1.6977 0.7613 0.7623 1.6348 0.8175 0.7867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9691 0.9444 0.9037 0.7680 0.4989 0.4950 0.2382 0.2344 0.6790 0.1220 0.7410 0.7568 0.6325 0.7581 0.6352 0.1518 0.1584 0.7731 0.1515 0.6709 0.1607 0.6198 0.7572 0.1793 0.7561 0.7553 0.6575 0.7601 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010812470 -934.226198101791 -7.29350 7.04348 -0.25002 16.21241 -13.22104 2.99137 -2.16283 1.37641 -0.78642 3.10310 7.88746