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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2842,.5833,1.9068;-.2895,.9048,2.814;.6388,.7326,1.5756;-1.0718,1.6566,.7559;1.9383,-3.0252,.8071;-1.1407,.8756,-1.2854;1.446,-.7198,-1.2162;1.9738,-.7263,-2.0205;-2.5245,-1.8289,-.6901;-1.9912,-1.949,.1323;.5386,-.4113,-1.4848;-2.3662,-2.6304,-1.1982;1.2329,-3.0714,.1557;1.3507,-2.2646,-.3897;-1.3191,2.2171,-.0105;-2.2009,2.5577,.1658;-.9935,.1052,-1.8617;-1.571,-.5944,-1.4814;1.1389,3.3849,-.4892;1.3028,3.1305,-1.4024;.2135,3.116,-.335;-.9714,-2.0975,1.4992;-.1802,-2.4842,1.0678;-.72,-1.1734,1.69;2.0984,1.0683,.7791;1.982,.4264,.0493;1.8588,1.9244,.3722; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.4591725189 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 3.177e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2842,.5833,1.9068;-.2895,.9048,2.814;.6388,.7326,1.5756;-1.0718,1.6566,.7559;1.9383,-3.0252,.8071;-1.1407,.8756,-1.2854;1.446,-.7198,-1.2162;1.9738,-.7263,-2.0205;-2.5245,-1.8289,-.6901;-1.9912,-1.949,.1323;.5386,-.4113,-1.4848;-2.3662,-2.6304,-1.1982;1.2329,-3.0714,.1557;1.3507,-2.2646,-.3897;-1.3191,2.2171,-.0105;-2.2009,2.5577,.1658;-.9935,.1052,-1.8617;-1.571,-.5944,-1.4814;1.1389,3.3849,-.4892;1.3028,3.1305,-1.4024;.2135,3.116,-.335;-.9714,-2.0975,1.4992;-.1802,-2.4842,1.0678;-.72,-1.1734,1.69;2.0984,1.0683,.7791;1.982,.4264,.0493;1.8588,1.9244,.3722; 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 1948 GEPOL Volume 1040.4512 GEPOL Surface-area 828.3036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59286609 605.45917252 -1292.05203860 -2152.95030446 860.89826585 -0.07459792 -1368.88924440 682.29637832 2.00629710 44.999921103146 44.999921103146 89.999842206293 -45.103873724221 -4.024013042504 -49.127886766724 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3748 -530.3723 -530.3061 -530.0864 -530.0189 -529.9404 -529.8338 -529.8053 -529.7172 -30.6201 -30.3772 -30.1969 -30.1112 -30.0079 -29.9782 -29.5438 -29.4986 -29.3717 -16.4617 -16.1333 -15.9917 -15.8605 -15.7924 -15.7420 -15.6891 -15.6677 -15.6064 -13.1928 -13.1693 -12.9285 -12.5256 -12.3249 -12.0504 -11.9402 -11.7890 -11.4061 -10.2706 -10.1619 -10.1336 -9.9703 -9.9243 -9.8567 -9.8085 -9.8006 -9.6716 2.7828 3.9975 4.4214 4.6478 5.0803 5.1517 6.5869 6.6743 6.8321 7.9083 8.4444 8.6609 9.0979 9.3505 9.3882 9.7601 9.9271 10.0843 22.1949 22.4937 22.9724 23.2604 23.5347 23.7880 23.9320 24.3459 24.5215 24.9648 25.2929 25.8389 25.9325 26.3568 26.4766 26.7876 27.0103 27.4779 27.6653 27.9433 28.2884 28.6468 29.0814 29.3179 30.1845 30.5874 30.9280 31.2837 31.4346 31.8101 32.0138 32.2115 32.4172 32.8745 33.2063 33.4688 33.8057 34.1833 34.5169 35.6819 36.0944 36.8050 39.3739 39.5710 40.4914 46.7306 47.6435 47.7658 48.1129 48.1899 48.2795 48.3576 48.4174 48.4490 48.4623 48.5126 48.5871 48.6178 48.6625 48.7679 48.8260 48.8975 48.9484 49.0935 49.1290 49.1844 49.3962 49.4247 49.5593 49.9680 50.5850 51.4357 52.7457 52.9601 53.2503 53.5851 53.7026 54.1010 54.9961 55.6075 55.9482 67.7869 68.4310 68.8924 69.1520 69.4473 69.7403 70.4228 71.0221 71.2773 73.2645 74.3149 74.4425 74.8611 74.8701 75.1218 75.5182 75.6821 76.3314 687.4847 688.9817 689.5229 692.8586 693.8937 694.9061 696.2012 696.4162 696.7126 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.895888 0.470535 0.467952 0.471259 0.457374 0.452104 -0.900868 0.468958 -0.920269 0.456424 0.471275 0.455626 -0.914355 0.463010 -0.894682 0.472511 -0.948959 0.452329 -0.908616 0.457585 0.459817 -0.951926 0.447719 0.453175 -0.944272 0.456356 0.445825 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8959 0.5295 0.5320 0.5287 0.5426 0.5479 8.9009 0.5310 8.9203 0.5436 0.5287 0.5444 8.9144 0.5370 8.8947 0.5275 8.9490 0.5477 8.9086 0.5424 0.5402 8.9519 0.5523 0.5468 8.9443 0.5436 0.5542 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8959 0.4705 0.4680 0.4713 0.4574 0.4521 -0.9009 0.4690 -0.9203 0.4564 0.4713 0.4556 -0.9144 0.4630 -0.8947 0.4725 -0.9490 0.4523 -0.9086 0.4576 0.4598 -0.9519 0.4477 0.4532 -0.9443 0.4564 0.4458 1.6935 0.7633 0.8074 0.7987 0.7750 0.8178 1.6890 0.7645 1.6172 0.8217 0.8059 0.7763 1.6264 0.8095 1.6912 0.7629 1.5953 0.8243 1.6304 0.7751 0.8108 1.5882 0.8277 0.8170 1.6017 0.8142 0.8279 1.6935 0.7633 0.8074 0.7987 0.7750 0.8178 1.6890 0.7645 1.6172 0.8217 0.8059 0.7763 1.6264 0.8095 1.6912 0.7629 1.5953 0.8243 1.6304 0.7751 0.8108 1.5882 0.8277 0.8170 1.6017 0.8142 0.8279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7621 0.6205 0.1456 0.1248 0.1850 0.6479 0.7764 0.1231 0.6945 0.7627 0.6115 0.1392 0.1321 0.6466 0.7777 0.1612 0.1746 0.1901 0.6683 0.1527 0.7598 0.1251 0.6631 0.7763 0.6849 0.1410 0.6744 0.6916 0.6820 0.6873 0 1 0 2 0 3 0 23 2 24 3 14 4 12 5 14 5 16 6 7 6 10 6 13 6 25 8 9 8 11 8 17 9 21 10 16 12 13 12 22 14 15 14 20 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010499989 -686.523593077529 0.51516 0.02037 0.53554 0.65199 0.28646 0.93845 -0.26081 0.01515 -0.24566 1.10807 2.81650 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2862,.5802,1.9054;-.2967,.9019,2.8127;.6366,.7377,1.5767;-1.0661,1.6684,.7646;1.9415,-3.0241,.8054;-1.1485,.876,-1.2904;1.4468,-.7216,-1.2186;1.9749,-.7257,-2.023;-2.5264,-1.8285,-.6879;-1.9924,-1.9444,.1351;.5406,-.4083,-1.4865;-2.3638,-2.6297,-1.1951;1.2334,-3.0698,.1558;1.3507,-2.2637,-.3906;-1.3206,2.2082,-.0157;-2.1966,2.5607,.1691;-.9928,.1022,-1.8619;-1.5676,-.5992,-1.4808;1.1385,3.3851,-.4871;1.3097,3.1372,-1.401;.2138,3.1091,-.3385;-.972,-2.0999,1.4997;-.1805,-2.4859,1.069;-.7217,-1.176,1.6909;2.0958,1.0661,.7782;1.9793,.4264,.0466;1.8597,1.9244,.3732; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.5401330871 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 3.173e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2862,.5802,1.9054;-.2967,.9019,2.8127;.6366,.7377,1.5767;-1.0661,1.6684,.7646;1.9415,-3.0241,.8054;-1.1485,.876,-1.2904;1.4468,-.7216,-1.2186;1.9749,-.7257,-2.023;-2.5264,-1.8285,-.6879;-1.9924,-1.9444,.1351;.5406,-.4083,-1.4865;-2.3638,-2.6297,-1.1951;1.2334,-3.0698,.1558;1.3507,-2.2637,-.3906;-1.3206,2.2082,-.0157;-2.1966,2.5607,.1691;-.9928,.1022,-1.8619;-1.5676,-.5992,-1.4808;1.1385,3.3851,-.4871;1.3097,3.1372,-1.401;.2138,3.1091,-.3385;-.972,-2.0999,1.4997;-.1805,-2.4859,1.069;-.7217,-1.176,1.6909;2.0958,1.0661,.7782;1.9793,.4264,.0466;1.8597,1.9244,.3732; 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 1948 GEPOL Volume 1040.3583 GEPOL Surface-area 828.0952 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59295583 605.54013309 -1292.13308891 -2153.14340635 861.01031744 -0.07469161 -1368.88442597 682.29147014 2.00630447 44.999920185110 44.999920185110 89.999840370220 -45.103168694639 -4.024044892278 -49.127213586916 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3852 -530.3794 -530.3070 -530.0856 -530.0180 -529.9414 -529.8341 -529.8010 -529.7124 -30.6196 -30.3748 -30.1950 -30.1090 -30.0041 -29.9731 -29.5399 -29.4930 -29.3697 -16.4471 -16.1306 -15.9870 -15.8576 -15.7852 -15.7423 -15.6901 -15.6664 -15.6047 -13.1921 -13.1714 -12.9353 -12.5165 -12.3240 -12.0531 -11.9374 -11.7985 -11.4014 -10.2584 -10.1726 -10.1331 -9.9693 -9.9210 -9.8518 -9.8067 -9.8014 -9.6711 2.7858 3.9947 4.4203 4.6483 5.0771 5.1449 6.5935 6.6708 6.8350 7.8970 8.4468 8.6568 9.0940 9.3474 9.3874 9.7663 9.9335 10.0903 22.1797 22.4860 22.9952 23.2588 23.5255 23.7939 23.9310 24.3423 24.5062 24.9595 25.2921 25.8427 25.9193 26.3525 26.4859 26.7930 27.0055 27.4702 27.6541 27.9382 28.2872 28.6627 29.0795 29.3222 30.1894 30.5928 30.9128 31.2933 31.4376 31.8453 32.0223 32.1888 32.4379 32.8626 33.1919 33.4634 33.7969 34.1900 34.5049 35.6906 36.1012 36.7772 39.3440 39.5591 40.4926 46.7333 47.6505 47.7772 48.1207 48.1846 48.2665 48.3554 48.4203 48.4523 48.4613 48.5164 48.5900 48.6213 48.6614 48.7679 48.8293 48.9006 48.9449 49.0915 49.1337 49.1822 49.3963 49.4216 49.5657 49.9690 50.5987 51.4257 52.7419 52.9594 53.2335 53.5765 53.7068 54.0958 54.9824 55.6132 55.9097 67.7930 68.4346 68.8958 69.1491 69.3969 69.7528 70.4179 71.0490 71.2826 73.2660 74.2213 74.4598 74.8012 74.9243 75.1504 75.5241 75.6826 76.3439 687.4737 688.9770 689.5338 692.8694 693.8813 694.9231 696.2036 696.4136 696.7264 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.895917 0.470517 0.468102 0.471120 0.457318 0.452546 -0.900964 0.468941 -0.920381 0.456434 0.471367 0.455597 -0.914536 0.463084 -0.894188 0.472476 -0.949603 0.452208 -0.908735 0.457688 0.459668 -0.951878 0.447756 0.453333 -0.944202 0.456310 0.445936 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8959 0.5295 0.5319 0.5289 0.5427 0.5475 8.9010 0.5311 8.9204 0.5436 0.5286 0.5444 8.9145 0.5369 8.8942 0.5275 8.9496 0.5478 8.9087 0.5423 0.5403 8.9519 0.5522 0.5467 8.9442 0.5437 0.5541 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8959 0.4705 0.4681 0.4711 0.4573 0.4525 -0.9010 0.4689 -0.9204 0.4564 0.4714 0.4556 -0.9145 0.4631 -0.8942 0.4725 -0.9496 0.4522 -0.9087 0.4577 0.4597 -0.9519 0.4478 0.4533 -0.9442 0.4563 0.4459 1.6937 0.7633 0.8072 0.7987 0.7750 0.8174 1.6889 0.7645 1.6171 0.8217 0.8057 0.7764 1.6262 0.8095 1.6921 0.7628 1.5946 0.8244 1.6302 0.7750 0.8109 1.5884 0.8277 0.8168 1.6018 0.8143 0.8277 1.6937 0.7633 0.8072 0.7987 0.7750 0.8174 1.6889 0.7645 1.6171 0.8217 0.8057 0.7764 1.6262 0.8095 1.6921 0.7628 1.5946 0.8244 1.6302 0.7750 0.8109 1.5884 0.8277 0.8168 1.6018 0.8143 0.8277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7621 0.6202 0.1461 0.1248 0.1852 0.6478 0.7765 0.1237 0.6936 0.7628 0.6112 0.1394 0.1323 0.6463 0.7777 0.1614 0.1748 0.1904 0.6681 0.1526 0.7599 0.1252 0.6630 0.7762 0.6848 0.1409 0.6745 0.6915 0.6819 0.6873 0 1 0 2 0 3 0 23 2 24 3 14 4 12 5 14 5 16 6 7 6 10 6 13 6 25 8 9 8 11 8 17 9 21 10 16 12 13 12 22 14 15 14 20 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010497772 -686.523620704304 0.53277 0.02151 0.55427 0.69982 0.28857 0.98839 -0.24859 0.01681 -0.23178 1.15666 2.94000 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2901,.5813,1.9052;-.3006,.9037,2.8124;.634,.7339,1.5769;-1.0709,1.6567,.7568;1.946,-3.0216,.8023;-1.1543,.8771,-1.2927;1.4474,-.7216,-1.222;1.975,-.723,-2.027;-2.5271,-1.8279,-.6828;-1.9915,-1.945,.1393;.5399,-.4109,-1.4894;-2.363,-2.6274,-1.1923;1.2345,-3.0661,.1558;1.3514,-2.2607,-.3919;-1.3194,2.2017,-.0224;-2.1871,2.5702,.1745;-.9926,.1004,-1.8608;-1.566,-.6016,-1.479;1.1407,3.3868,-.4836;1.3188,3.147,-1.3986;.2169,3.1036,-.3403;-.9725,-2.1011,1.5022;-.1809,-2.4867,1.0716;-.7236,-1.1769,1.6926;2.091,1.065,.7787;1.9747,.4257,.0466;1.8586,1.9244,.3737; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.6722086076 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 3.167e-02 Time for diagonalization 0.009 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2901,.5813,1.9052;-.3006,.9037,2.8124;.634,.7339,1.5769;-1.0709,1.6567,.7568;1.946,-3.0216,.8023;-1.1543,.8771,-1.2927;1.4474,-.7216,-1.222;1.975,-.723,-2.027;-2.5271,-1.8279,-.6828;-1.9915,-1.945,.1393;.5399,-.4109,-1.4894;-2.363,-2.6274,-1.1923;1.2345,-3.0661,.1558;1.3514,-2.2607,-.3919;-1.3194,2.2017,-.0224;-2.1871,2.5702,.1745;-.9926,.1004,-1.8608;-1.566,-.6016,-1.479;1.1407,3.3868,-.4836;1.3188,3.147,-1.3986;.2169,3.1036,-.3403;-.9725,-2.1011,1.5022;-.1809,-2.4867,1.0716;-.7236,-1.1769,1.6926;2.091,1.065,.7787;1.9747,.4257,.0466;1.8586,1.9244,.3737; 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 1944 GEPOL Volume 1040.2505 GEPOL Surface-area 827.7399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59306456 605.67220861 -1292.26527317 -2153.42252511 861.15725195 -0.07462180 -1368.87855746 682.28549290 2.00631344 44.999919773130 44.999919773130 89.999839546260 -45.102433740278 -4.024111472373 -49.126545212651 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3947 -530.3763 -530.3060 -530.0848 -530.0157 -529.9391 -529.8340 -529.7982 -529.7155 -30.6192 -30.3712 -30.1923 -30.1078 -30.0014 -29.9673 -29.5354 -29.4885 -29.3684 -16.4337 -16.1294 -15.9839 -15.8519 -15.7911 -15.7387 -15.6905 -15.6640 -15.5990 -13.1947 -13.1772 -12.9359 -12.5138 -12.3201 -12.0533 -11.9377 -11.8024 -11.3976 -10.2659 -10.1640 -10.1318 -9.9676 -9.9182 -9.8478 -9.8041 -9.7993 -9.6728 2.7883 3.9938 4.4194 4.6500 5.0745 5.1372 6.5978 6.6700 6.8350 7.8984 8.4507 8.6623 9.0976 9.3542 9.3888 9.7652 9.9432 10.0955 22.1828 22.4786 22.9970 23.2594 23.4995 23.8014 23.9308 24.3359 24.4990 24.9547 25.2884 25.8450 25.9228 26.3530 26.4953 26.7935 27.0069 27.4713 27.6490 27.9338 28.2925 28.6692 29.0782 29.3307 30.2094 30.5908 30.9215 31.3023 31.4307 31.8498 32.0089 32.1823 32.4305 32.8512 33.2036 33.4632 33.8021 34.1992 34.4960 35.6854 36.1075 36.7712 39.3462 39.5426 40.4825 46.7302 47.6474 47.7822 48.1162 48.1858 48.2579 48.3542 48.4217 48.4538 48.4662 48.5223 48.5953 48.6217 48.6601 48.7629 48.8336 48.9039 48.9422 49.0937 49.1363 49.1822 49.3975 49.4199 49.5692 49.9727 50.6165 51.4183 52.7464 52.9659 53.2389 53.5646 53.7059 54.0865 54.9793 55.6093 55.8952 67.7974 68.4421 68.9045 69.1585 69.4268 69.7545 70.4317 71.0410 71.2825 73.2442 74.2163 74.4845 74.8364 74.9111 75.1536 75.5380 75.6851 76.3569 687.4748 688.9782 689.5361 692.8751 693.9042 694.9385 696.2121 696.4156 696.7367 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.895959 0.470530 0.468228 0.471249 0.457229 0.453022 -0.901100 0.468905 -0.920561 0.456464 0.471447 0.455492 -0.914741 0.463109 -0.893924 0.472458 -0.950111 0.452102 -0.908874 0.457753 0.459587 -0.951609 0.447889 0.453373 -0.944273 0.456341 0.445973 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8960 0.5295 0.5318 0.5288 0.5428 0.5470 8.9011 0.5311 8.9206 0.5435 0.5286 0.5445 8.9147 0.5369 8.8939 0.5275 8.9501 0.5479 8.9089 0.5422 0.5404 8.9516 0.5521 0.5466 8.9443 0.5437 0.5540 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8960 0.4705 0.4682 0.4712 0.4572 0.4530 -0.9011 0.4689 -0.9206 0.4565 0.4714 0.4555 -0.9147 0.4631 -0.8939 0.4725 -0.9501 0.4521 -0.9089 0.4578 0.4596 -0.9516 0.4479 0.4534 -0.9443 0.4563 0.4460 1.6936 0.7633 0.8070 0.7985 0.7751 0.8169 1.6888 0.7646 1.6169 0.8217 0.8056 0.7764 1.6258 0.8094 1.6931 0.7628 1.5942 0.8245 1.6300 0.7750 0.8110 1.5889 0.8276 0.8168 1.6017 0.8143 0.8278 1.6936 0.7633 0.8070 0.7985 0.7751 0.8169 1.6888 0.7646 1.6169 0.8217 0.8056 0.7764 1.6258 0.8094 1.6931 0.7628 1.5942 0.8245 1.6300 0.7750 0.8110 1.5889 0.8276 0.8168 1.6017 0.8143 0.8278 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7620 0.6198 0.1466 0.1248 0.1853 0.6472 0.7765 0.1244 0.6924 0.7628 0.6107 0.1396 0.1324 0.6459 0.7777 0.1614 0.1752 0.1907 0.6678 0.1524 0.7600 0.1254 0.6629 0.7761 0.6845 0.1412 0.6747 0.6915 0.6818 0.6870 0 1 0 2 0 3 0 23 2 24 3 14 4 12 5 14 5 16 6 7 6 10 6 13 6 25 8 9 8 11 8 17 9 21 10 16 12 13 12 22 14 15 14 20 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010500707 -686.523653199183 0.54418 0.02214 0.56632 0.70870 0.29246 1.00116 -0.25394 0.01827 -0.23567 1.17413 2.98440 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0297;-2.1783,2.5754,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.103,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.8316249828 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 3.161e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0297;-2.1783,2.5754,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.103,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; 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 1944 GEPOL Volume 1040.0058 GEPOL Surface-area 827.3507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59314342 605.83162498 -1292.42476841 -2153.73936495 861.31459655 -0.07466144 -1368.87946262 682.28631920 2.00631234 44.999919007022 44.999919007022 89.999838014044 -45.102712305570 -4.024249019453 -49.126961325024 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3936 -530.3754 -530.3023 -530.0808 -530.0125 -529.9339 -529.8360 -529.7910 -529.7193 -30.6220 -30.3703 -30.1937 -30.1082 -30.0023 -29.9661 -29.5356 -29.4879 -29.3677 -16.4352 -16.1286 -15.9838 -15.8525 -15.7966 -15.7360 -15.6904 -15.6621 -15.5982 -13.1988 -13.1776 -12.9391 -12.5108 -12.3211 -12.0547 -11.9376 -11.8043 -11.3955 -10.2655 -10.1621 -10.1303 -9.9668 -9.9172 -9.8469 -9.8054 -9.7983 -9.6721 2.7918 3.9965 4.4209 4.6543 5.0784 5.1364 6.6063 6.6713 6.8411 7.9021 8.4544 8.6702 9.1083 9.3640 9.3924 9.7671 9.9561 10.1012 22.1817 22.4795 23.0011 23.2582 23.4910 23.8005 23.9319 24.3335 24.4926 24.9516 25.2884 25.8418 25.9201 26.3544 26.5039 26.7992 27.0109 27.4723 27.6452 27.9347 28.3022 28.6777 29.0752 29.3358 30.2311 30.5921 30.9220 31.3136 31.4346 31.8720 32.0154 32.1858 32.4390 32.8558 33.2145 33.4694 33.8038 34.2137 34.4908 35.6892 36.1155 36.7668 39.3430 39.5376 40.4874 46.7346 47.6495 47.7855 48.1164 48.1823 48.2531 48.3538 48.4229 48.4549 48.4667 48.5232 48.5936 48.6209 48.6613 48.7602 48.8355 48.9068 48.9396 49.0909 49.1436 49.1805 49.3988 49.4194 49.5690 49.9811 50.6155 51.4174 52.7603 52.9744 53.2397 53.5539 53.7046 54.0809 54.9817 55.6096 55.8849 67.8056 68.4553 68.9215 69.1754 69.4590 69.7785 70.4492 71.0714 71.3012 73.2818 74.2163 74.4991 74.8156 74.9357 75.1693 75.5739 75.6926 76.3819 687.4788 688.9942 689.5445 692.8872 693.9284 694.9545 696.2230 696.4302 696.7574 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896003 0.470539 0.468365 0.471235 0.457171 0.453367 -0.901207 0.468859 -0.920622 0.456491 0.471452 0.455394 -0.914815 0.463137 -0.893726 0.472422 -0.950383 0.451950 -0.908834 0.457752 0.459533 -0.951584 0.447941 0.453465 -0.944313 0.456354 0.446058 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8960 0.5295 0.5316 0.5288 0.5428 0.5466 8.9012 0.5311 8.9206 0.5435 0.5285 0.5446 8.9148 0.5369 8.8937 0.5276 8.9504 0.5480 8.9088 0.5422 0.5405 8.9516 0.5521 0.5465 8.9443 0.5436 0.5539 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8960 0.4705 0.4684 0.4712 0.4572 0.4534 -0.9012 0.4689 -0.9206 0.4565 0.4715 0.4554 -0.9148 0.4631 -0.8937 0.4724 -0.9504 0.4520 -0.9088 0.4578 0.4595 -0.9516 0.4479 0.4535 -0.9443 0.4564 0.4461 1.6937 0.7633 0.8068 0.7985 0.7751 0.8167 1.6886 0.7646 1.6168 0.8217 0.8056 0.7765 1.6257 0.8094 1.6936 0.7628 1.5940 0.8246 1.6300 0.7750 0.8110 1.5890 0.8276 0.8167 1.6017 0.8144 0.8277 1.6937 0.7633 0.8068 0.7985 0.7751 0.8167 1.6886 0.7646 1.6168 0.8217 0.8056 0.7765 1.6257 0.8094 1.6936 0.7628 1.5940 0.8246 1.6300 0.7750 0.8110 1.5890 0.8276 0.8167 1.6017 0.8144 0.8277 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7620 0.6194 0.1470 0.1248 0.1856 0.6467 0.7766 0.1250 0.6916 0.7628 0.6103 0.1398 0.1324 0.6457 0.7778 0.1614 0.1755 0.1911 0.6677 0.1524 0.7601 0.1256 0.6631 0.7762 0.6844 0.1413 0.6746 0.6914 0.6818 0.6868 0 1 0 2 0 3 0 23 2 24 3 14 4 12 5 14 5 16 6 7 6 10 6 13 6 25 8 9 8 11 8 17 9 21 10 16 12 13 12 22 14 15 14 20 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010505608 -686.523667804037 0.55365 0.02267 0.57631 0.73571 0.29563 1.03133 -0.25159 0.01892 -0.23267 1.20413 3.06065 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0297;-2.1783,2.5754,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.103,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.8316249828 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 3.161e-02 Time for diagonalization 0.015 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 0.036 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0297;-2.1783,2.5754,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.103,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; 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 1944 GEPOL Volume 1040.0058 GEPOL Surface-area 827.3507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59314822 605.83162498 -1292.42477320 -2153.73969417 861.31492097 -0.07466228 -1368.87981245 682.28666423 2.00631184 44.999919009987 44.999919009987 89.999838019974 -45.102721957923 -4.024249545751 -49.126971503674 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3955 -530.3764 -530.3031 -530.0807 -530.0123 -529.9351 -529.8350 -529.7921 -529.7187 -30.6224 -30.3706 -30.1941 -30.1083 -30.0022 -29.9662 -29.5355 -29.4880 -29.3678 -16.4357 -16.1288 -15.9840 -15.8524 -15.7965 -15.7363 -15.6903 -15.6623 -15.5984 -13.1990 -13.1779 -12.9392 -12.5111 -12.3210 -12.0549 -11.9377 -11.8044 -11.3956 -10.2660 -10.1626 -10.1305 -9.9665 -9.9172 -9.8470 -9.8052 -9.7984 -9.6722 2.7917 3.9965 4.4209 4.6542 5.0784 5.1364 6.6063 6.6714 6.8412 7.9019 8.4543 8.6701 9.1080 9.3638 9.3924 9.7670 9.9558 10.1010 22.1816 22.4794 23.0012 23.2582 23.4909 23.8005 23.9319 24.3333 24.4925 24.9515 25.2883 25.8417 25.9200 26.3544 26.5038 26.7992 27.0108 27.4723 27.6452 27.9347 28.3020 28.6775 29.0752 29.3356 30.2308 30.5919 30.9220 31.3137 31.4345 31.8717 32.0153 32.1854 32.4388 32.8556 33.2144 33.4692 33.8039 34.2135 34.4905 35.6891 36.1154 36.7667 39.3430 39.5375 40.4872 46.7345 47.6494 47.7854 48.1162 48.1821 48.2528 48.3536 48.4228 48.4549 48.4667 48.5230 48.5935 48.6206 48.6611 48.7601 48.8356 48.9066 48.9396 49.0908 49.1436 49.1804 49.3988 49.4195 49.5688 49.9813 50.6154 51.4172 52.7601 52.9743 53.2396 53.5536 53.7044 54.0809 54.9814 55.6096 55.8847 67.8058 68.4554 68.9214 69.1753 69.4587 69.7784 70.4493 71.0711 71.3009 73.2815 74.2165 74.4991 74.8156 74.9355 75.1691 75.5735 75.6924 76.3818 687.4783 688.9937 689.5442 692.8869 693.9277 694.9539 696.2232 696.4300 696.7569 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896022 0.470554 0.468364 0.471251 0.457171 0.453401 -0.901231 0.468862 -0.920645 0.456501 0.471464 0.455397 -0.914814 0.463138 -0.893764 0.472435 -0.950392 0.451951 -0.908852 0.457767 0.459529 -0.951567 0.447930 0.453467 -0.944298 0.456352 0.446051 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8960 0.5294 0.5316 0.5287 0.5428 0.5466 8.9012 0.5311 8.9206 0.5435 0.5285 0.5446 8.9148 0.5369 8.8938 0.5276 8.9504 0.5480 8.9089 0.5422 0.5405 8.9516 0.5521 0.5465 8.9443 0.5436 0.5539 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8960 0.4706 0.4684 0.4713 0.4572 0.4534 -0.9012 0.4689 -0.9206 0.4565 0.4715 0.4554 -0.9148 0.4631 -0.8938 0.4724 -0.9504 0.4520 -0.9089 0.4578 0.4595 -0.9516 0.4479 0.4535 -0.9443 0.4564 0.4461 1.6937 0.7633 0.8068 0.7985 0.7751 0.8167 1.6886 0.7646 1.6168 0.8216 0.8056 0.7765 1.6257 0.8094 1.6936 0.7628 1.5940 0.8246 1.6300 0.7750 0.8110 1.5890 0.8276 0.8167 1.6018 0.8144 0.8277 1.6937 0.7633 0.8068 0.7985 0.7751 0.8167 1.6886 0.7646 1.6168 0.8216 0.8056 0.7765 1.6257 0.8094 1.6936 0.7628 1.5940 0.8246 1.6300 0.7750 0.8110 1.5890 0.8276 0.8167 1.6018 0.8144 0.8277 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7620 0.6193 0.1471 0.1248 0.1856 0.6467 0.7766 0.1250 0.6915 0.7628 0.6102 0.1398 0.1324 0.6456 0.7778 0.1614 0.1755 0.1911 0.6677 0.1524 0.7601 0.1256 0.6631 0.7762 0.6844 0.1414 0.6746 0.6914 0.6817 0.6868 0 1 0 2 0 3 0 23 2 24 3 14 4 12 5 14 5 16 6 7 6 10 6 13 6 25 8 9 8 11 8 17 9 21 10 16 12 13 12 22 14 15 14 20 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010505608 -686.523672595757 0.55365 0.02259 0.57624 0.73571 0.29556 1.03127 -0.25159 0.01893 -0.23266 1.20403 3.06041