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:2.2823,-.6062,.919;1.6911,-1.1616,.3737;1.8929,-.6692,1.8165;-2.3408,.8905,-.5543;1.0988,-1.6778,3.6562;-1.4259,-.2389,-2.1559;-1.2821,-1.1074,1.6695;-1.3734,-.1688,1.421;-1.3056,1.553,.7528;-1.5621,2.2674,1.3429;-.7978,-1.4986,.917;-.3501,1.684,.5574;.8948,-.8041,3.3051;.0653,-.9334,2.7931;-2.8393,.3597,-1.2051;-3.0668,-.4391,-.7195;-.6069,-.591,-2.5621;-.0016,.1798,-2.6152;1.3167,1.7289,.1177;1.7348,.8837,.4373;1.8292,2.4458,.5048;.3052,-1.9681,-.4759;.3528,-2.8968,-.7231;-.0128,-1.4842,-1.2826;1.1348,1.549,-2.5989;1.9677,1.1676,-2.8935;1.2459,1.6659,-1.6317; 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 608.1587478175 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 3.090e-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 0.029 sec Total time needed 0.040 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:2.2823,-.6062,.919;1.6911,-1.1616,.3737;1.8929,-.6692,1.8165;-2.3408,.8905,-.5543;1.0988,-1.6778,3.6562;-1.4259,-.2389,-2.1559;-1.2821,-1.1074,1.6695;-1.3734,-.1688,1.421;-1.3056,1.553,.7528;-1.5621,2.2674,1.3429;-.7978,-1.4986,.917;-.3501,1.684,.5574;.8948,-.8041,3.3051;.0653,-.9334,2.7931;-2.8393,.3597,-1.2051;-3.0668,-.4391,-.7195;-.6069,-.591,-2.5621;-.0016,.1798,-2.6152;1.3167,1.7289,.1177;1.7348,.8837,.4373;1.8292,2.4458,.5048;.3052,-1.9681,-.4759;.3528,-2.8968,-.7231;-.0128,-1.4842,-1.2826;1.1348,1.549,-2.5989;1.9677,1.1676,-2.8935;1.2459,1.6659,-1.6317; 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 1957 GEPOL Volume 1044.7527 GEPOL Surface-area 832.9382 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59312082 608.15874782 -1294.75186864 -2158.42218680 863.67031816 -0.07262555 -1368.87471177 682.28159095 2.00631928 45.000023862757 45.000023862757 90.000047725515 -45.102387668315 -4.023892654695 -49.126280323010 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 -530.3983 -530.3249 -530.1817 -530.1070 -530.0147 -529.9843 -529.8577 -529.8253 -529.7414 -30.6137 -30.2738 -30.2605 -30.1454 -29.9595 -29.9113 -29.6193 -29.4902 -29.3710 -16.3282 -16.0973 -16.0026 -15.8976 -15.8661 -15.8052 -15.6686 -15.6497 -15.5957 -13.3573 -13.2106 -12.9780 -12.3489 -12.2291 -12.1176 -11.9178 -11.7325 -11.3346 -10.2764 -10.1647 -10.0993 -9.9852 -9.9233 -9.8888 -9.8440 -9.7658 -9.7014 2.7727 4.1892 4.3129 4.4764 4.9257 5.3710 6.4874 6.6912 7.0401 7.7992 8.3863 8.7093 9.1792 9.2523 9.4799 9.6726 10.0413 10.0930 22.1019 22.4547 22.6981 22.9521 23.3207 23.8273 24.1651 24.6616 24.7321 25.0211 25.3510 25.5383 26.0435 26.3472 26.4017 26.5976 26.8904 27.2823 27.4571 27.9737 28.3325 28.7264 28.9834 29.7520 29.8410 30.1486 30.8963 31.3008 31.6243 31.9041 32.0697 32.3177 32.5431 32.9019 33.4367 33.8621 34.0314 34.4269 34.7136 35.6514 36.4999 36.6054 38.8480 39.7000 40.2679 46.9422 47.5614 47.8639 48.0382 48.2202 48.3184 48.3630 48.4233 48.4648 48.5241 48.6051 48.6227 48.6992 48.7434 48.7868 48.8020 48.9263 48.9338 49.0508 49.1012 49.2242 49.3328 49.4098 49.5586 50.2512 51.0852 51.2354 52.3317 52.9955 53.1377 53.5653 53.9677 54.5283 54.8864 55.4763 56.1752 67.7932 68.1624 68.7077 69.3250 69.6671 69.7467 70.3119 70.4644 71.1134 73.8189 74.3664 74.3964 74.8260 74.9320 75.2235 75.5732 76.0314 76.2231 688.2320 688.4820 689.4307 693.0181 693.7444 695.0830 695.6597 696.4735 696.7847 -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 -0.943933 0.455953 0.449161 0.463604 0.456462 0.449009 -0.944004 0.453156 -0.899742 0.470463 0.450725 0.475915 -0.916642 0.453390 -0.909406 0.455766 -0.952850 0.450665 -0.899341 0.473253 0.472600 -0.904390 0.465960 0.466561 -0.914388 0.457567 0.464486 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 8.9439 0.5440 0.5508 0.5364 0.5435 0.5510 8.9440 0.5468 8.8997 0.5295 0.5493 0.5241 8.9166 0.5466 8.9094 0.5442 8.9528 0.5493 8.8993 0.5267 0.5274 8.9044 0.5340 0.5334 8.9144 0.5424 0.5355 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 -0.9439 0.4560 0.4492 0.4636 0.4565 0.4490 -0.9440 0.4532 -0.8997 0.4705 0.4507 0.4759 -0.9166 0.4534 -0.9094 0.4558 -0.9528 0.4507 -0.8993 0.4733 0.4726 -0.9044 0.4660 0.4666 -0.9144 0.4576 0.4645 1.6051 0.8144 0.8262 0.8075 0.7761 0.8246 1.5986 0.8168 1.6849 0.7640 0.8209 0.7961 1.6194 0.8229 1.6328 0.7793 1.5890 0.8245 1.6941 0.8033 0.7616 1.6761 0.7675 0.8113 1.6263 0.7748 0.8072 1.6051 0.8144 0.8262 0.8075 0.7761 0.8246 1.5986 0.8168 1.6849 0.7640 0.8209 0.7961 1.6194 0.8229 1.6328 0.7793 1.5890 0.8245 1.6941 0.8033 0.7616 1.6761 0.7675 0.8113 1.6263 0.7748 0.8072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6872 0.6757 0.1943 0.1261 0.1508 0.1231 0.6814 0.7776 0.1468 0.6787 0.6932 0.6922 0.1601 0.1208 0.7617 0.6426 0.1262 0.1488 0.6608 0.7735 0.6725 0.1896 0.1530 0.6062 0.7596 0.1370 0.7656 0.6184 0.7761 0.6685 0 1 0 2 0 19 1 21 2 12 3 8 3 14 4 12 5 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 10 21 11 18 12 13 14 15 16 17 16 23 17 24 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010593282 -686.523750296653 0.95508 0.04651 1.00159 -0.17561 0.31399 0.13837 1.16533 0.05440 1.21973 1.58432 4.02703 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:2.2799,-.6027,.9193;1.6891,-1.1602,.3753;1.8911,-.6666,1.8172;-2.3421,.8879,-.5472;1.102,-1.6802,3.6513;-1.424,-.2358,-2.1546;-1.2803,-1.1084,1.6709;-1.3723,-.1698,1.4225;-1.3044,1.5514,.757;-1.561,2.2693,1.3435;-.7957,-1.4981,.9179;-.3499,1.684,.5573;.894,-.8061,3.3072;.0649,-.936,2.794;-2.8381,.3641,-1.2059;-3.0696,-.4388,-.7279;-.6076,-.592,-2.5613;.0016,.1751,-2.6155;1.315,1.7301,.1158;1.7321,.885,.4375;1.8265,2.4476,.5034;.3041,-1.9669,-.4762;.3521,-2.8955,-.7228;-.0127,-1.483,-1.2837;1.136,1.546,-2.6008;1.9692,1.1652,-2.8939;1.2473,1.6645,-1.634; 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 608.2303505006 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 3.083e-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 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.2799,-.6027,.9193;1.6891,-1.1602,.3753;1.8911,-.6666,1.8172;-2.3421,.8879,-.5472;1.102,-1.6802,3.6513;-1.424,-.2358,-2.1546;-1.2803,-1.1084,1.6709;-1.3723,-.1698,1.4225;-1.3044,1.5514,.757;-1.561,2.2693,1.3435;-.7957,-1.4981,.9179;-.3499,1.684,.5573;.894,-.8061,3.3072;.0649,-.936,2.794;-2.8381,.3641,-1.2059;-3.0696,-.4388,-.7279;-.6076,-.592,-2.5613;.0016,.1751,-2.6155;1.315,1.7301,.1158;1.7321,.885,.4375;1.8265,2.4476,.5034;.3041,-1.9669,-.4762;.3521,-2.8955,-.7228;-.0127,-1.483,-1.2837;1.136,1.546,-2.6008;1.9692,1.1652,-2.8939;1.2473,1.6645,-1.634; 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 1956 GEPOL Volume 1044.6134 GEPOL Surface-area 832.6393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59317161 608.23035050 -1294.82352211 -2158.56313360 863.73961148 -0.07269492 -1368.87849040 682.28531879 2.00631386 45.000022490400 45.000022490400 90.000044980800 -45.102770184671 -4.023992900315 -49.126763084986 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 -530.4033 -530.3265 -530.1852 -530.0765 -530.0264 -529.9900 -529.8584 -529.8272 -529.7446 -30.6144 -30.2725 -30.2594 -30.1508 -29.9603 -29.9113 -29.6188 -29.4948 -29.3749 -16.3284 -16.0961 -16.0042 -15.8893 -15.8664 -15.8081 -15.6711 -15.6529 -15.5951 -13.3593 -13.2093 -12.9801 -12.3535 -12.2311 -12.1189 -11.9193 -11.7348 -11.3357 -10.2781 -10.1641 -10.1007 -9.9768 -9.9264 -9.8910 -9.8453 -9.7676 -9.7034 2.7746 4.1913 4.3132 4.4788 4.9280 5.3689 6.4970 6.6939 7.0377 7.8017 8.3882 8.7118 9.1899 9.2570 9.4836 9.6787 10.0483 10.1009 22.0996 22.4497 22.6937 22.9508 23.3185 23.8260 24.1677 24.6644 24.7359 25.0187 25.3442 25.5332 26.0391 26.3524 26.4023 26.5998 26.8944 27.2841 27.4649 27.9729 28.3407 28.7262 28.9866 29.7440 29.8484 30.1484 30.9026 31.3013 31.6355 31.9065 32.0840 32.3230 32.5395 32.8979 33.4405 33.8567 34.0331 34.4250 34.7226 35.6525 36.4943 36.6068 38.8442 39.6929 40.2909 46.9464 47.5603 47.8627 48.0390 48.2225 48.3153 48.3617 48.4193 48.4658 48.5226 48.6029 48.6230 48.6974 48.7425 48.7850 48.8113 48.9239 48.9324 49.0529 49.0969 49.2233 49.3336 49.4097 49.5579 50.2526 51.0738 51.2342 52.3342 52.9921 53.1347 53.5667 53.9747 54.5270 54.8814 55.4818 56.1786 67.8237 68.1806 68.7356 69.3383 69.6670 69.7634 70.3020 70.4812 71.1191 73.8162 74.3893 74.3962 74.8336 74.9354 75.2426 75.5961 76.0611 76.2561 688.2401 688.4873 689.4445 693.0341 693.7579 695.0900 695.6723 696.4888 696.7948 -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 -0.943665 0.455976 0.449126 0.463496 0.456373 0.449018 -0.944156 0.453272 -0.899839 0.470498 0.450775 0.475938 -0.916963 0.453496 -0.909088 0.455692 -0.952851 0.450808 -0.899510 0.473377 0.472572 -0.904627 0.465924 0.466718 -0.914423 0.457579 0.464484 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 8.9437 0.5440 0.5509 0.5365 0.5436 0.5510 8.9442 0.5467 8.8998 0.5295 0.5492 0.5241 8.9170 0.5465 8.9091 0.5443 8.9529 0.5492 8.8995 0.5266 0.5274 8.9046 0.5341 0.5333 8.9144 0.5424 0.5355 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 -0.9437 0.4560 0.4491 0.4635 0.4564 0.4490 -0.9442 0.4533 -0.8998 0.4705 0.4508 0.4759 -0.9170 0.4535 -0.9091 0.4557 -0.9529 0.4508 -0.8995 0.4734 0.4726 -0.9046 0.4659 0.4667 -0.9144 0.4576 0.4645 1.6056 0.8144 0.8262 0.8076 0.7761 0.8247 1.5985 0.8166 1.6848 0.7640 0.8209 0.7961 1.6190 0.8228 1.6332 0.7792 1.5890 0.8244 1.6940 0.8031 0.7616 1.6758 0.7675 0.8111 1.6263 0.7748 0.8072 1.6056 0.8144 0.8262 0.8076 0.7761 0.8247 1.5985 0.8166 1.6848 0.7640 0.8209 0.7961 1.6190 0.8228 1.6332 0.7792 1.5890 0.8244 1.6940 0.8031 0.7616 1.6758 0.7675 0.8111 1.6263 0.7748 0.8072 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6872 0.6757 0.1946 0.1260 0.1507 0.1232 0.6814 0.7776 0.1471 0.6785 0.6931 0.6920 0.1606 0.1208 0.7617 0.6423 0.1263 0.1491 0.6604 0.7737 0.6724 0.1899 0.1529 0.6057 0.7596 0.1369 0.7656 0.6178 0.7761 0.6686 0 1 0 2 0 19 1 21 2 12 3 8 3 14 4 12 5 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 10 21 11 18 12 13 14 15 16 17 16 23 17 24 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010595455 -686.523775019620 0.95863 0.04615 1.00479 -0.18024 0.31470 0.13446 1.15558 0.05058 1.20616 1.57560 4.00485 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:2.2759,-.5953,.9194;1.6853,-1.1539,.3759;1.8877,-.6618,1.8175;-2.3378,.8883,-.5471;1.1035,-1.6864,3.6476;-1.4241,-.2387,-2.1547;-1.2767,-1.1103,1.6736;-1.3686,-.1711,1.4264;-1.3044,1.5491,.7614;-1.5615,2.2685,1.3462;-.7929,-1.498,.919;-.3491,1.6806,.5633;.8941,-.8118,3.3087;.0644,-.9403,2.7953;-2.8361,.3689,-1.2082;-3.0721,-.4342,-.7317;-.6063,-.5927,-2.5598;.001,.1754,-2.6133;1.3107,1.7327,.1124;1.7285,.8878,.435;1.8202,2.4513,.5008;.3033,-1.9642,-.4766;.3521,-2.893,-.7214;-.016,-1.4819,-1.2846;1.1414,1.5422,-2.6055;1.974,1.1574,-2.8944;1.2505,1.6616,-1.6389; 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 608.3590861170 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 3.071e-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 0.008 sec Total time needed 0.017 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:2.2759,-.5953,.9194;1.6853,-1.1539,.3759;1.8877,-.6618,1.8175;-2.3378,.8883,-.5471;1.1035,-1.6864,3.6476;-1.4241,-.2387,-2.1547;-1.2767,-1.1103,1.6736;-1.3686,-.1711,1.4264;-1.3044,1.5491,.7614;-1.5615,2.2685,1.3462;-.7929,-1.498,.919;-.3491,1.6806,.5633;.8941,-.8118,3.3087;.0644,-.9403,2.7953;-2.8361,.3689,-1.2082;-3.0721,-.4342,-.7317;-.6063,-.5927,-2.5598;.001,.1754,-2.6133;1.3107,1.7327,.1124;1.7285,.8878,.435;1.8202,2.4513,.5008;.3033,-1.9642,-.4766;.3521,-2.893,-.7214;-.016,-1.4819,-1.2846;1.1414,1.5422,-2.6055;1.974,1.1574,-2.8944;1.2505,1.6616,-1.6389; 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 1958 GEPOL Volume 1044.3069 GEPOL Surface-area 832.0763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59320090 608.35908612 -1294.95228702 -2158.81140116 863.85911415 -0.07270319 -1368.88040722 682.28720632 2.00631112 45.000017369569 45.000017369569 90.000034739138 -45.103198736196 -4.024156270443 -49.127355006638 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 -530.3911 -530.3216 -530.1723 -530.0951 -530.0213 -529.9768 -529.8670 -529.8267 -529.7522 -30.6126 -30.2707 -30.2568 -30.1544 -29.9578 -29.9132 -29.6169 -29.4980 -29.3772 -16.3259 -16.0928 -16.0019 -15.8845 -15.8641 -15.8090 -15.6722 -15.6574 -15.5928 -13.3608 -13.2120 -12.9809 -12.3568 -12.2345 -12.1180 -11.9201 -11.7372 -11.3375 -10.2706 -10.1642 -10.0963 -9.9802 -9.9276 -9.8881 -9.8469 -9.7682 -9.7054 2.7768 4.1945 4.3152 4.4830 4.9316 5.3683 6.5037 6.6985 7.0392 7.8081 8.3912 8.7200 9.1922 9.2614 9.4944 9.6839 10.0655 10.1131 22.1004 22.4368 22.6932 22.9471 23.3068 23.8253 24.1714 24.6647 24.7299 25.0117 25.3437 25.5374 26.0293 26.3535 26.3937 26.5997 26.9019 27.2882 27.4727 27.9774 28.3501 28.7233 28.9970 29.7532 29.8499 30.1525 30.9222 31.3066 31.6488 31.9183 32.0947 32.3327 32.5344 32.8941 33.4535 33.8510 34.0453 34.4342 34.7387 35.6588 36.4887 36.6151 38.8378 39.6998 40.3032 46.9518 47.5570 47.8642 48.0429 48.2188 48.3158 48.3615 48.4156 48.4681 48.5222 48.6019 48.6276 48.6976 48.7424 48.7862 48.8090 48.9259 48.9346 49.0524 49.0934 49.2210 49.3333 49.4087 49.5564 50.2503 51.0782 51.2418 52.3303 52.9812 53.1264 53.5642 53.9762 54.5173 54.8734 55.4812 56.1806 67.8241 68.2018 68.7641 69.3588 69.6813 69.7834 70.3086 70.5002 71.1289 73.8280 74.3983 74.4365 74.8487 74.9398 75.2749 75.5952 76.0851 76.3141 688.2534 688.4996 689.4521 693.0610 693.7649 695.1092 695.6989 696.5138 696.8190 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 -0.943579 0.456035 0.449112 0.463580 0.456222 0.449166 -0.944124 0.453296 -0.899872 0.470487 0.450807 0.475912 -0.917107 0.453501 -0.909450 0.455830 -0.952556 0.450857 -0.899607 0.473507 0.472477 -0.904801 0.465809 0.466835 -0.914237 0.457545 0.464357 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 8.9436 0.5440 0.5509 0.5364 0.5438 0.5508 8.9441 0.5467 8.8999 0.5295 0.5492 0.5241 8.9171 0.5465 8.9095 0.5442 8.9526 0.5491 8.8996 0.5265 0.5275 8.9048 0.5342 0.5332 8.9142 0.5425 0.5356 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 -0.9436 0.4560 0.4491 0.4636 0.4562 0.4492 -0.9441 0.4533 -0.8999 0.4705 0.4508 0.4759 -0.9171 0.4535 -0.9095 0.4558 -0.9526 0.4509 -0.8996 0.4735 0.4725 -0.9048 0.4658 0.4668 -0.9142 0.4575 0.4644 1.6058 0.8143 0.8262 0.8076 0.7762 0.8245 1.5988 0.8166 1.6848 0.7640 0.8209 0.7962 1.6189 0.8228 1.6329 0.7790 1.5895 0.8244 1.6939 0.8029 0.7617 1.6756 0.7676 0.8110 1.6264 0.7748 0.8073 1.6058 0.8143 0.8262 0.8076 0.7762 0.8245 1.5988 0.8166 1.6848 0.7640 0.8209 0.7962 1.6189 0.8228 1.6329 0.7790 1.5895 0.8244 1.6939 0.8029 0.7617 1.6756 0.7676 0.8110 1.6264 0.7748 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6870 0.6756 0.1950 0.1261 0.1509 0.1235 0.6811 0.7778 0.1471 0.6784 0.6929 0.6917 0.1612 0.1210 0.7617 0.6417 0.1266 0.1496 0.6598 0.7737 0.6724 0.1905 0.1529 0.6051 0.7597 0.1368 0.7657 0.6170 0.7762 0.6689 0 1 0 2 0 19 1 21 2 12 3 8 3 14 4 12 5 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 10 21 11 18 12 13 14 15 16 17 16 23 17 24 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010601121 -686.523742270712 0.95001 0.04515 0.99516 -0.18778 0.31399 0.12622 1.15713 0.04664 1.20377 1.56695 3.98286 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:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8173;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0054,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; 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 608.5198857325 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 3.061e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.066 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:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8173;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0054,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; 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 1959 GEPOL Volume 1044.0312 GEPOL Surface-area 831.4649 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59329224 608.51988573 -1295.11317797 -2159.13760388 864.02442592 -0.07260295 -1368.88089526 682.28760302 2.00631067 45.000015744618 45.000015744618 90.000031489236 -45.103301477033 -4.024329351151 -49.127630828184 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 -530.3967 -530.3255 -530.1755 -530.0897 -530.0257 -529.9693 -529.8651 -529.8253 -529.7447 -30.6139 -30.2704 -30.2563 -30.1538 -29.9544 -29.9142 -29.6146 -29.4957 -29.3736 -16.3277 -16.0924 -16.0016 -15.8812 -15.8627 -15.8077 -15.6704 -15.6579 -15.5888 -13.3672 -13.2151 -12.9814 -12.3563 -12.2346 -12.1173 -11.9188 -11.7387 -11.3357 -10.2726 -10.1622 -10.0956 -9.9795 -9.9282 -9.8829 -9.8480 -9.7657 -9.7029 2.7802 4.1961 4.3181 4.4855 4.9323 5.3700 6.5077 6.6998 7.0495 7.8111 8.3884 8.7299 9.1926 9.2684 9.5109 9.6924 10.0759 10.1199 22.0995 22.4243 22.6962 22.9385 23.2965 23.8269 24.1686 24.6644 24.7291 25.0093 25.3382 25.5331 26.0198 26.3537 26.3961 26.6002 26.9059 27.2895 27.4782 27.9751 28.3569 28.7244 29.0023 29.7505 29.8580 30.1497 30.9399 31.2979 31.6602 31.9344 32.1116 32.3406 32.5343 32.8973 33.4614 33.8685 34.0449 34.4415 34.7558 35.6569 36.4921 36.6084 38.8276 39.7020 40.3040 46.9569 47.5571 47.8689 48.0455 48.2140 48.3166 48.3634 48.4151 48.4680 48.5231 48.5997 48.6279 48.6996 48.7440 48.7860 48.8101 48.9232 48.9338 49.0546 49.0939 49.2244 49.3358 49.4066 49.5603 50.2441 51.0895 51.2535 52.3339 52.9703 53.1194 53.5588 53.9828 54.5160 54.8598 55.4691 56.1618 67.8019 68.2196 68.7904 69.3748 69.6927 69.8098 70.3189 70.5277 71.1274 73.8300 74.3999 74.4730 74.8483 74.9681 75.2630 75.6188 76.1164 76.3549 688.2587 688.5091 689.4586 693.0788 693.7629 695.1278 695.7233 696.5415 696.8445 -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 -0.943545 0.456066 0.449126 0.463505 0.456110 0.449356 -0.944281 0.453345 -0.899938 0.470453 0.450921 0.475954 -0.917441 0.453639 -0.909358 0.455861 -0.952375 0.450907 -0.899833 0.473742 0.472416 -0.905099 0.465775 0.467008 -0.914138 0.457556 0.464264 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 8.9435 0.5439 0.5509 0.5365 0.5439 0.5506 8.9443 0.5467 8.8999 0.5295 0.5491 0.5240 8.9174 0.5464 8.9094 0.5441 8.9524 0.5491 8.8998 0.5263 0.5276 8.9051 0.5342 0.5330 8.9141 0.5424 0.5357 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 -0.9435 0.4561 0.4491 0.4635 0.4561 0.4494 -0.9443 0.4533 -0.8999 0.4705 0.4509 0.4760 -0.9174 0.4536 -0.9094 0.4559 -0.9524 0.4509 -0.8998 0.4737 0.4724 -0.9051 0.4658 0.4670 -0.9141 0.4576 0.4643 1.6060 0.8143 0.8263 0.8076 0.7764 0.8244 1.5989 0.8166 1.6849 0.7641 0.8208 0.7961 1.6185 0.8227 1.6330 0.7789 1.5899 0.8244 1.6937 0.8025 0.7618 1.6753 0.7676 0.8107 1.6265 0.7748 0.8073 1.6060 0.8143 0.8263 0.8076 0.7764 0.8244 1.5989 0.8166 1.6849 0.7641 0.8208 0.7961 1.6185 0.8227 1.6330 0.7789 1.5899 0.8244 1.6937 0.8025 0.7618 1.6753 0.7676 0.8107 1.6265 0.7748 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6868 0.6754 0.1955 0.1263 0.1512 0.1237 0.6811 0.7778 0.1473 0.6780 0.6926 0.6913 0.1620 0.1214 0.7617 0.6411 0.1270 0.1503 0.6589 0.7737 0.6724 0.1912 0.1529 0.6042 0.7597 0.1367 0.7657 0.6161 0.7762 0.6691 0 1 0 2 0 19 1 21 2 12 3 8 3 14 4 12 5 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 10 21 11 18 12 13 14 15 16 17 16 23 17 24 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010606434 -686.523746424251 0.96248 0.04429 1.00677 -0.17765 0.31457 0.13692 1.14814 0.04126 1.18940 1.56429 3.97612 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:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8173;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0054,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; 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 608.5198857325 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 3.061e-02 Time for diagonalization 0.010 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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8173;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0054,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; 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 1959 GEPOL Volume 1044.0312 GEPOL Surface-area 831.4649 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59336910 608.51988573 -1295.11325484 -2159.13743932 864.02418448 -0.07259335 -1368.88104063 682.28767152 2.00631068 45.000015743422 45.000015743422 90.000031486844 -45.103139864778 -4.024331303268 -49.127471168046 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 -530.3972 -530.3243 -530.1742 -530.0939 -530.0224 -529.9746 -529.8669 -529.8266 -529.7513 -30.6143 -30.2712 -30.2567 -30.1547 -29.9551 -29.9145 -29.6152 -29.4971 -29.3751 -16.3278 -16.0927 -16.0019 -15.8816 -15.8626 -15.8086 -15.6722 -15.6594 -15.5896 -13.3674 -13.2155 -12.9819 -12.3572 -12.2351 -12.1182 -11.9192 -11.7391 -11.3362 -10.2721 -10.1622 -10.0951 -9.9810 -9.9281 -9.8839 -9.8487 -9.7671 -9.7044 2.7798 4.1960 4.3179 4.4852 4.9322 5.3699 6.5071 6.6995 7.0491 7.8109 8.3880 8.7294 9.1921 9.2678 9.5105 9.6914 10.0751 10.1193 22.0993 22.4238 22.6959 22.9379 23.2962 23.8265 24.1683 24.6638 24.7278 25.0087 25.3377 25.5327 26.0194 26.3535 26.3955 26.5997 26.9055 27.2888 27.4778 27.9748 28.3563 28.7235 29.0016 29.7500 29.8578 30.1497 30.9391 31.2980 31.6595 31.9339 32.1106 32.3404 32.5339 32.8970 33.4608 33.8678 34.0446 34.4411 34.7554 35.6564 36.4915 36.6078 38.8270 39.7015 40.3032 46.9564 47.5568 47.8686 48.0449 48.2132 48.3164 48.3629 48.4148 48.4677 48.5228 48.5994 48.6278 48.6986 48.7432 48.7862 48.8089 48.9229 48.9332 49.0540 49.0930 49.2233 49.3351 49.4060 49.5591 50.2433 51.0890 51.2529 52.3336 52.9701 53.1190 53.5578 53.9822 54.5157 54.8595 55.4688 56.1614 67.8010 68.2193 68.7901 69.3748 69.6927 69.8093 70.3187 70.5273 71.1258 73.8295 74.3998 74.4720 74.8484 74.9674 75.2618 75.6175 76.1159 76.3543 688.2569 688.5091 689.4566 693.0768 693.7628 695.1274 695.7222 696.5386 696.8424 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 -0.943616 0.456080 0.449194 0.463477 0.456115 0.449384 -0.944409 0.453384 -0.899961 0.470431 0.451000 0.475990 -0.917633 0.453748 -0.909348 0.455875 -0.952445 0.451054 -0.899890 0.473836 0.472411 -0.905201 0.465761 0.467108 -0.914087 0.457554 0.464190 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 8.9436 0.5439 0.5508 0.5365 0.5439 0.5506 8.9444 0.5466 8.9000 0.5296 0.5490 0.5240 8.9176 0.5463 8.9093 0.5441 8.9524 0.5489 8.8999 0.5262 0.5276 8.9052 0.5342 0.5329 8.9141 0.5424 0.5358 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 -0.9436 0.4561 0.4492 0.4635 0.4561 0.4494 -0.9444 0.4534 -0.9000 0.4704 0.4510 0.4760 -0.9176 0.4537 -0.9093 0.4559 -0.9524 0.4511 -0.8999 0.4738 0.4724 -0.9052 0.4658 0.4671 -0.9141 0.4576 0.4642 1.6059 0.8143 0.8262 0.8077 0.7764 0.8244 1.5987 0.8166 1.6849 0.7641 0.8207 0.7961 1.6183 0.8226 1.6330 0.7789 1.5899 0.8242 1.6937 0.8024 0.7618 1.6752 0.7676 0.8106 1.6265 0.7748 0.8074 1.6059 0.8143 0.8262 0.8077 0.7764 0.8244 1.5987 0.8166 1.6849 0.7641 0.8207 0.7961 1.6183 0.8226 1.6330 0.7789 1.5899 0.8242 1.6937 0.8024 0.7618 1.6752 0.7676 0.8106 1.6265 0.7748 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6867 0.6753 0.1956 0.1263 0.1513 0.1238 0.6810 0.7778 0.1473 0.6779 0.6925 0.6911 0.1621 0.1215 0.7617 0.6409 0.1271 0.1505 0.6586 0.7737 0.6723 0.1914 0.1528 0.6040 0.7597 0.1368 0.7657 0.6159 0.7763 0.6691 0 1 0 2 0 19 1 21 2 12 3 8 3 14 4 12 5 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 10 21 11 18 12 13 14 15 16 17 16 23 17 24 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010606434 -686.523823291076 0.96248 0.04385 1.00633 -0.17765 0.31432 0.13667 1.14814 0.04012 1.18827 1.56313 3.97315