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:.2433,-2.0368,-1.6488;.4219,-1.8078,-.7235;-.7078,-1.8262,-1.7732;-2.3951,-.4663,-1.5311;-2.2911,-.1454,1.0354;1.5681,2.1419,.7089;-2.2508,.9162,-.444;-2.7439,1.7353,-.5539;.4208,1.2635,-.3384;.7632,1.0316,-1.2322;-1.2944,1.162,-.4577;.4944,.4158,.1635;-2.1373,-.8193,1.7255;-2.5017,-1.6275,1.3514;-2.3856,-1.3011,-2.0435;-2.3696,-1.023,-2.9674;2.1775,2.4852,1.3982;3.0461,2.4724,.9826;1.2746,.2398,-2.7266;2.231,.1743,-2.6431;.9397,-.6347,-2.4181;.5377,-1.0675,1.0855;1.116,-.708,1.7939;-.3819,-1.0192,1.4232;2.1301,.1986,2.9311;1.5288,.3772,3.6607;2.1799,1.0464,2.4372; 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 595.7089808606 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 3.327e-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 0.007 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:.2433,-2.0368,-1.6488;.4219,-1.8078,-.7235;-.7078,-1.8262,-1.7732;-2.3951,-.4663,-1.5311;-2.2911,-.1454,1.0354;1.5681,2.1419,.7089;-2.2508,.9162,-.444;-2.7439,1.7353,-.5539;.4208,1.2635,-.3384;.7632,1.0316,-1.2322;-1.2944,1.162,-.4577;.4944,.4158,.1635;-2.1373,-.8193,1.7255;-2.5017,-1.6275,1.3514;-2.3856,-1.3011,-2.0435;-2.3696,-1.023,-2.9674;2.1775,2.4852,1.3982;3.0461,2.4724,.9826;1.2746,.2398,-2.7266;2.231,.1743,-2.6431;.9397,-.6347,-2.4181;.5377,-1.0675,1.0855;1.116,-.708,1.7939;-.3819,-1.0192,1.4232;2.1301,.1986,2.9311;1.5288,.3772,3.6607;2.1799,1.0464,2.4372; 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 1936 GEPOL Volume 1048.0313 GEPOL Surface-area 835.0982 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58998661 595.70898086 -1282.29896747 -2133.21993475 850.92096728 -0.07368962 -1368.84965641 682.25966980 2.00634702 44.999969424979 44.999969424979 89.999938849959 -45.097299749848 -4.022427821985 -49.119727571833 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 -530.3877 -530.1383 -530.1360 -530.0859 -530.0790 -530.0486 -530.0175 -529.9258 -529.8524 -30.6083 -30.3029 -30.1876 -30.0889 -30.0530 -29.8404 -29.7647 -29.5786 -29.3616 -16.3788 -16.0760 -15.9599 -15.8844 -15.8212 -15.7872 -15.7587 -15.6557 -15.5381 -13.2811 -13.0040 -12.7153 -12.5769 -12.2684 -12.1825 -11.9655 -11.8760 -11.5060 -10.2497 -10.0744 -10.0502 -9.9793 -9.9706 -9.9356 -9.9305 -9.8377 -9.7227 2.8546 3.9438 4.4107 4.7559 4.9837 5.2057 5.7449 6.6106 7.3030 7.8797 8.3258 8.6717 9.0225 9.1558 9.4735 9.4964 9.6906 9.8465 22.5529 22.6725 22.9401 23.2286 23.4956 23.7401 23.9815 24.1897 24.9808 25.2037 25.2548 25.4309 26.0041 26.2922 26.5718 26.9358 27.1349 27.2360 27.5148 28.0110 28.1060 28.2734 28.4630 29.6918 29.9781 30.3282 30.8838 31.1458 31.5495 31.6606 31.8677 32.2482 32.6128 32.9723 33.4590 33.6818 34.1012 34.3352 34.5150 35.9635 36.3710 37.7018 39.2352 39.4738 39.8478 46.1205 47.3302 47.9105 48.1061 48.2071 48.2641 48.3988 48.4054 48.4769 48.5038 48.5904 48.6326 48.6539 48.7232 48.7969 48.8238 48.8809 48.9430 49.1409 49.2219 49.2849 49.3396 49.4544 49.6044 49.8955 50.9551 51.0155 52.5023 52.8430 53.2805 53.4721 53.6860 54.2706 54.5156 55.5924 56.1104 67.6790 68.1889 68.5400 68.7620 68.7801 69.8072 70.0624 71.3100 71.9644 73.6097 73.8916 74.0985 74.2054 74.4259 74.7765 74.8632 75.4743 75.5901 686.6046 688.9577 690.4999 692.2230 694.1580 694.6400 695.0771 695.7145 697.3746 -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 -0.940158 0.452703 0.450992 0.463057 0.461363 0.462385 -0.897928 0.472994 -0.934077 0.459313 0.473483 0.459089 -0.906548 0.460113 -0.913354 0.459320 -0.911676 0.459052 -0.916445 0.457245 0.454747 -0.941268 0.460459 0.454570 -0.913231 0.458203 0.455596 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 8.9402 0.5473 0.5490 0.5369 0.5386 0.5376 8.8979 0.5270 8.9341 0.5407 0.5265 0.5409 8.9065 0.5399 8.9134 0.5407 8.9117 0.5409 8.9164 0.5428 0.5453 8.9413 0.5395 0.5454 8.9132 0.5418 0.5444 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 -0.9402 0.4527 0.4510 0.4631 0.4614 0.4624 -0.8979 0.4730 -0.9341 0.4593 0.4735 0.4591 -0.9065 0.4601 -0.9134 0.4593 -0.9117 0.4591 -0.9164 0.4572 0.4547 -0.9413 0.4605 0.4546 -0.9132 0.4582 0.4556 1.6012 0.8120 0.8234 0.8088 0.8088 0.8090 1.6908 0.7624 1.6557 0.8175 0.7981 0.8150 1.6357 0.7727 1.6267 0.7735 1.6305 0.7737 1.6237 0.7754 0.8218 1.6294 0.8156 0.8183 1.6266 0.7743 0.8196 1.6012 0.8120 0.8234 0.8088 0.8088 0.8090 1.6908 0.7624 1.6557 0.8175 0.7981 0.8150 1.6357 0.7727 1.6267 0.7735 1.6305 0.7737 1.6237 0.7754 0.8218 1.6294 0.8156 0.8183 1.6266 0.7743 0.8196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7173 0.6729 0.1646 0.1520 0.1343 0.6708 0.1245 0.6833 0.1364 0.6715 0.7593 0.6338 0.6569 0.1607 0.6394 0.1603 0.1644 0.7739 0.1501 0.7745 0.7749 0.1542 0.7765 0.6556 0.6560 0.6666 0.1563 0.7755 0.6649 0 1 0 2 0 20 2 14 3 6 3 14 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 14 15 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010354862 -686.520376346568 -0.34670 -0.23859 -0.58529 1.28296 0.23226 1.51522 -0.51716 0.03221 -0.48495 1.69517 4.30879 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:.2457,-2.0378,-1.6481;.4199,-1.8069,-.7225;-.7047,-1.8285,-1.7768;-2.3976,-.4696,-1.5295;-2.2938,-.1482,1.0335;1.569,2.144,.7133;-2.2509,.9166,-.445;-2.7469,1.7337,-.5564;.4222,1.2664,-.3388;.7658,1.0338,-1.2316;-1.2959,1.1656,-.4555;.4956,.4193,.163;-2.1417,-.8202,1.7254;-2.5033,-1.6292,1.3501;-2.3841,-1.3031,-2.0435;-2.3715,-1.0219,-2.9638;2.182,2.4844,1.3987;3.0472,2.4691,.978;1.275,.2403,-2.7282;2.2314,.1764,-2.6445;.9414,-.6336,-2.4176;.5358,-1.0682,1.0878;1.1148,-.7074,1.7952;-.383,-1.0188,1.4262;2.1294,.1969,2.9306;1.5304,.3805,3.6607;2.1819,1.0434,2.4351; 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 595.5136736652 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 3.339e-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 0.026 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:.2457,-2.0378,-1.6481;.4199,-1.8069,-.7225;-.7047,-1.8285,-1.7768;-2.3976,-.4696,-1.5295;-2.2938,-.1482,1.0335;1.569,2.144,.7133;-2.2509,.9166,-.445;-2.7469,1.7337,-.5564;.4222,1.2664,-.3388;.7658,1.0338,-1.2316;-1.2959,1.1656,-.4555;.4956,.4193,.163;-2.1417,-.8202,1.7254;-2.5033,-1.6292,1.3501;-2.3841,-1.3031,-2.0435;-2.3715,-1.0219,-2.9638;2.182,2.4844,1.3987;3.0472,2.4691,.978;1.275,.2403,-2.7282;2.2314,.1764,-2.6445;.9414,-.6336,-2.4176;.5358,-1.0682,1.0878;1.1148,-.7074,1.7952;-.383,-1.0188,1.4262;2.1294,.1969,2.9306;1.5304,.3805,3.6607;2.1819,1.0434,2.4351; 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 1931 GEPOL Volume 1048.1587 GEPOL Surface-area 835.4273 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58990319 595.51367367 -1282.10357686 -2132.82203744 850.71846059 -0.07372269 -1368.86486224 682.27495905 2.00632435 44.999970048903 44.999970048903 89.999940097805 -45.099067616887 -4.022393666988 -49.121461283875 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 -530.3931 -530.1400 -530.1337 -530.0907 -530.0726 -530.0521 -530.0188 -529.9248 -529.8536 -30.6113 -30.3123 -30.1913 -30.0936 -30.0646 -29.8516 -29.7689 -29.5875 -29.3669 -16.3806 -16.0824 -15.9598 -15.8951 -15.8192 -15.7870 -15.7621 -15.6577 -15.5424 -13.2789 -13.0102 -12.7211 -12.5797 -12.2726 -12.1859 -11.9719 -11.8791 -11.5096 -10.2535 -10.0793 -10.0504 -9.9827 -9.9729 -9.9374 -9.9331 -9.8401 -9.7249 2.8540 3.9456 4.4101 4.7568 4.9965 5.2080 5.7434 6.6105 7.3047 7.8767 8.3238 8.6722 9.0261 9.1538 9.4639 9.4878 9.6854 9.8500 22.5565 22.6799 22.9366 23.2247 23.4909 23.7403 23.9784 24.1863 24.9765 25.2098 25.2628 25.4338 26.0263 26.3049 26.5878 26.9425 27.1389 27.2401 27.5297 28.0143 28.1215 28.2728 28.4605 29.6789 29.9716 30.3301 30.8833 31.1342 31.5407 31.6587 31.8730 32.2455 32.6090 32.9602 33.4584 33.6776 34.0834 34.3365 34.5104 35.9570 36.3664 37.7087 39.2418 39.4736 39.8641 46.1160 47.3284 47.9031 48.1036 48.1960 48.2586 48.3948 48.3990 48.4704 48.4984 48.5837 48.6315 48.6515 48.7208 48.7916 48.8211 48.8789 48.9377 49.1334 49.2168 49.2805 49.3354 49.4529 49.6055 49.8958 50.9523 51.0162 52.5027 52.8470 53.2971 53.4823 53.6932 54.2931 54.5168 55.6015 56.1327 67.6858 68.1937 68.5505 68.7659 68.8026 69.7935 70.0718 71.2791 71.9546 73.6076 73.8875 74.1250 74.2145 74.4307 74.7674 74.8832 75.4887 75.5574 686.6044 688.9558 690.5028 692.2182 694.1523 694.6158 695.0725 695.7032 697.3391 -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 -0.940157 0.452631 0.451090 0.463040 0.461298 0.462360 -0.897865 0.473058 -0.933674 0.459201 0.473409 0.458891 -0.906530 0.460035 -0.913328 0.459208 -0.911561 0.459131 -0.916434 0.457253 0.454684 -0.941420 0.460507 0.454322 -0.913099 0.458255 0.455693 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 8.9402 0.5474 0.5489 0.5370 0.5387 0.5376 8.8979 0.5269 8.9337 0.5408 0.5266 0.5411 8.9065 0.5400 8.9133 0.5408 8.9116 0.5409 8.9164 0.5427 0.5453 8.9414 0.5395 0.5457 8.9131 0.5417 0.5443 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 -0.9402 0.4526 0.4511 0.4630 0.4613 0.4624 -0.8979 0.4731 -0.9337 0.4592 0.4734 0.4589 -0.9065 0.4600 -0.9133 0.4592 -0.9116 0.4591 -0.9164 0.4573 0.4547 -0.9414 0.4605 0.4543 -0.9131 0.4583 0.4557 1.6012 0.8121 0.8232 0.8088 0.8088 0.8091 1.6907 0.7624 1.6560 0.8176 0.7982 0.8151 1.6356 0.7727 1.6267 0.7735 1.6307 0.7736 1.6236 0.7754 0.8219 1.6289 0.8155 0.8185 1.6270 0.7742 0.8194 1.6012 0.8121 0.8232 0.8088 0.8088 0.8091 1.6907 0.7624 1.6560 0.8176 0.7982 0.8151 1.6356 0.7727 1.6267 0.7735 1.6307 0.7736 1.6236 0.7754 0.8219 1.6289 0.8155 0.8185 1.6270 0.7742 0.8194 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7173 0.6733 0.1643 0.1516 0.1340 0.6713 0.1242 0.6836 0.1360 0.6720 0.7593 0.6345 0.6574 0.1601 0.6405 0.1599 0.1636 0.7740 0.1497 0.7746 0.7749 0.1540 0.7766 0.6559 0.6558 0.6673 0.1565 0.7755 0.6649 0 1 0 2 0 20 2 14 3 6 3 14 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 14 15 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010346570 -686.520407744796 -0.35467 -0.23665 -0.59132 1.29078 0.23529 1.52607 -0.51701 0.03270 -0.48431 1.70679 4.33831 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:.2474,-2.0379,-1.6478;.4241,-1.8071,-.7228;-.703,-1.8292,-1.7727;-2.3967,-.4735,-1.5289;-2.3006,-.1517,1.0335;1.5785,2.1452,.7144;-2.2541,.9175,-.4445;-2.7528,1.7323,-.5593;.4227,1.2731,-.3383;.7657,1.0405,-1.2309;-1.3006,1.1677,-.4607;.495,.4261,.1615;-2.1499,-.8242,1.725;-2.5097,-1.6322,1.3459;-2.3873,-1.3074,-2.0413;-2.3716,-1.0253,-2.9592;2.1908,2.4844,1.3987;3.0547,2.4657,.9768;1.2771,.2431,-2.7295;2.2332,.179,-2.6455;.9432,-.6306,-2.4202;.5337,-1.0698,1.0916;1.1112,-.7062,1.7991;-.3849,-1.0206,1.4286;2.1296,.1946,2.9285;1.5338,.3827,3.66;2.1845,1.041,2.4334; 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 595.0090250455 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 3.366e-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 0.007 sec Total time needed 0.016 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:.2474,-2.0379,-1.6478;.4241,-1.8071,-.7228;-.703,-1.8292,-1.7727;-2.3967,-.4735,-1.5289;-2.3006,-.1517,1.0335;1.5785,2.1452,.7144;-2.2541,.9175,-.4445;-2.7528,1.7323,-.5593;.4227,1.2731,-.3383;.7657,1.0405,-1.2309;-1.3006,1.1677,-.4607;.495,.4261,.1615;-2.1499,-.8242,1.725;-2.5097,-1.6322,1.3459;-2.3873,-1.3074,-2.0413;-2.3716,-1.0253,-2.9592;2.1908,2.4844,1.3987;3.0547,2.4657,.9768;1.2771,.2431,-2.7295;2.2332,.179,-2.6455;.9432,-.6306,-2.4202;.5337,-1.0698,1.0916;1.1112,-.7062,1.7991;-.3849,-1.0206,1.4286;2.1296,.1946,2.9285;1.5338,.3827,3.66;2.1845,1.041,2.4334; 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 1933 GEPOL Volume 1048.8713 GEPOL Surface-area 836.4740 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58967509 595.00902505 -1281.59870014 -2131.79767681 850.19897667 -0.07390812 -1368.87428458 682.28460949 2.00630978 44.999966863025 44.999966863025 89.999933726051 -45.100182530373 -4.022125406937 -49.122307937310 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 -530.3951 -530.1475 -530.1313 -530.0913 -530.0688 -530.0568 -530.0200 -529.9143 -529.8560 -30.6125 -30.3217 -30.1935 -30.0961 -30.0760 -29.8624 -29.7730 -29.5975 -29.3737 -16.3813 -16.0850 -15.9539 -15.8959 -15.8163 -15.7849 -15.7643 -15.6584 -15.5474 -13.2716 -13.0086 -12.7253 -12.5844 -12.2760 -12.1916 -11.9827 -11.8797 -11.5162 -10.2571 -10.0845 -10.0499 -9.9869 -9.9750 -9.9427 -9.9366 -9.8413 -9.7268 2.8485 3.9454 4.4071 4.7550 5.0063 5.2083 5.7365 6.6025 7.3001 7.8698 8.3180 8.6639 9.0183 9.1445 9.4357 9.4716 9.6690 9.8522 22.5610 22.6890 22.9368 23.2259 23.4901 23.7456 23.9741 24.1914 24.9689 25.2207 25.2826 25.4433 26.0468 26.3154 26.6077 26.9465 27.1503 27.2468 27.5472 28.0228 28.1277 28.2802 28.4614 29.6641 29.9615 30.3283 30.8751 31.1138 31.5228 31.6538 31.8645 32.2251 32.5988 32.9556 33.4510 33.6660 34.0539 34.3264 34.4853 35.9387 36.3572 37.7076 39.2382 39.4921 39.8616 46.1027 47.3245 47.9012 48.0980 48.1814 48.2501 48.3826 48.3926 48.4636 48.4926 48.5824 48.6332 48.6511 48.7203 48.7883 48.8196 48.8805 48.9329 49.1286 49.2110 49.2748 49.3306 49.4484 49.6100 49.8981 50.9559 51.0093 52.5087 52.8545 53.3106 53.4951 53.6965 54.3062 54.5249 55.6229 56.1564 67.6762 68.1889 68.5382 68.7741 68.8120 69.7643 70.0606 71.2053 71.9230 73.5729 73.8894 74.1193 74.2108 74.3914 74.7412 74.8579 75.4641 75.5095 686.5985 688.9403 690.5061 692.1842 694.1368 694.5876 695.0540 695.6689 697.2680 -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 -0.939834 0.452487 0.450873 0.462766 0.461151 0.462223 -0.897485 0.473140 -0.932816 0.459113 0.473166 0.458393 -0.906545 0.459885 -0.913093 0.459113 -0.911142 0.459159 -0.916298 0.457277 0.454576 -0.941631 0.460426 0.453789 -0.912774 0.458347 0.455733 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 8.9398 0.5475 0.5491 0.5372 0.5388 0.5378 8.8975 0.5269 8.9328 0.5409 0.5268 0.5416 8.9065 0.5401 8.9131 0.5409 8.9111 0.5408 8.9163 0.5427 0.5454 8.9416 0.5396 0.5462 8.9128 0.5417 0.5443 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 -0.9398 0.4525 0.4509 0.4628 0.4612 0.4622 -0.8975 0.4731 -0.9328 0.4591 0.4732 0.4584 -0.9065 0.4599 -0.9131 0.4591 -0.9111 0.4592 -0.9163 0.4573 0.4546 -0.9416 0.4604 0.4538 -0.9128 0.4583 0.4557 1.6013 0.8122 0.8234 0.8090 0.8088 0.8092 1.6908 0.7623 1.6566 0.8176 0.7984 0.8156 1.6352 0.7728 1.6269 0.7735 1.6311 0.7736 1.6235 0.7754 0.8220 1.6279 0.8156 0.8190 1.6276 0.7741 0.8194 1.6013 0.8122 0.8234 0.8090 0.8088 0.8092 1.6908 0.7623 1.6566 0.8176 0.7984 0.8156 1.6352 0.7728 1.6269 0.7735 1.6311 0.7736 1.6235 0.7754 0.8220 1.6279 0.8156 0.8190 1.6276 0.7741 0.8194 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7177 0.6741 0.1635 0.1509 0.1335 0.6721 0.1236 0.6843 0.1354 0.6729 0.7592 0.6361 0.6583 0.1588 0.6428 0.1590 0.1618 0.7742 0.1486 0.7748 0.7750 0.1538 0.7766 0.6569 0.6554 0.6688 0.1569 0.7755 0.6651 0 1 0 2 0 20 2 14 3 6 3 14 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 14 15 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010328915 -686.520422910374 -0.34628 -0.23243 -0.57870 1.29606 0.24059 1.53665 -0.52563 0.03220 -0.49343 1.71454 4.35803 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:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6997,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1563,-.8262,1.7242;-2.5142,-1.6344,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; 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 594.6314019069 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 3.381e-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 0.035 sec Total time needed 0.045 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:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6997,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1563,-.8262,1.7242;-2.5142,-1.6344,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; 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 1934 GEPOL Volume 1049.4591 GEPOL Surface-area 837.3040 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.58953437 594.63140191 -1281.22093627 -2131.04263688 849.82170060 -0.07398123 -1368.86913215 682.27959779 2.00631697 44.999967390355 44.999967390355 89.999934780710 -45.099602829660 -4.021868751313 -49.121471580972 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 -530.3978 -530.1529 -530.1284 -530.0909 -530.0610 -530.0598 -530.0194 -529.9098 -529.8540 -30.6100 -30.3211 -30.1916 -30.0937 -30.0741 -29.8625 -29.7736 -29.5979 -29.3761 -16.3802 -16.0822 -15.9505 -15.8907 -15.8131 -15.7829 -15.7634 -15.6566 -15.5477 -13.2652 -13.0085 -12.7249 -12.5848 -12.2770 -12.1900 -11.9828 -11.8790 -11.5160 -10.2587 -10.0873 -10.0490 -9.9846 -9.9750 -9.9425 -9.9370 -9.8415 -9.7263 2.8444 3.9416 4.4049 4.7527 5.0040 5.2061 5.7327 6.5950 7.2945 7.8605 8.3113 8.6591 9.0117 9.1316 9.4185 9.4558 9.6594 9.8525 22.5715 22.6949 22.9337 23.2276 23.4919 23.7472 23.9729 24.1919 24.9669 25.2276 25.2912 25.4473 26.0538 26.3244 26.6135 26.9485 27.1485 27.2484 27.5562 28.0258 28.1396 28.2779 28.4575 29.6518 29.9500 30.3270 30.8608 31.0919 31.5059 31.6369 31.8599 32.2144 32.5900 32.9428 33.4415 33.6537 34.0310 34.3157 34.4744 35.9280 36.3532 37.7041 39.2405 39.4927 39.8747 46.0929 47.3196 47.8954 48.1003 48.1794 48.2480 48.3843 48.3900 48.4626 48.4915 48.5823 48.6349 48.6519 48.7200 48.7922 48.8202 48.8820 48.9314 49.1256 49.2068 49.2734 49.3300 49.4492 49.6146 49.9024 50.9595 51.0116 52.5116 52.8612 53.3221 53.5084 53.7053 54.3266 54.5328 55.6346 56.1725 67.6632 68.1595 68.5219 68.7510 68.7892 69.7393 70.0450 71.1594 71.8985 73.5643 73.8545 74.0971 74.1836 74.3776 74.7241 74.8483 75.4280 75.5112 686.5912 688.9339 690.4932 692.1659 694.1157 694.5610 695.0406 695.6500 697.2214 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 -0.939853 0.452444 0.450787 0.462641 0.461086 0.462098 -0.897358 0.473164 -0.932526 0.459043 0.473073 0.458229 -0.906572 0.459828 -0.912992 0.459129 -0.910843 0.459226 -0.916258 0.457269 0.454556 -0.941713 0.460430 0.453617 -0.912637 0.458403 0.455730 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 8.9399 0.5476 0.5492 0.5374 0.5389 0.5379 8.8974 0.5268 8.9325 0.5410 0.5269 0.5418 8.9066 0.5402 8.9130 0.5409 8.9108 0.5408 8.9163 0.5427 0.5454 8.9417 0.5396 0.5464 8.9126 0.5416 0.5443 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 -0.9399 0.4524 0.4508 0.4626 0.4611 0.4621 -0.8974 0.4732 -0.9325 0.4590 0.4731 0.4582 -0.9066 0.4598 -0.9130 0.4591 -0.9108 0.4592 -0.9163 0.4573 0.4546 -0.9417 0.4604 0.4536 -0.9126 0.4584 0.4557 1.6011 0.8123 0.8235 0.8091 0.8088 0.8093 1.6908 0.7622 1.6566 0.8177 0.7985 0.8158 1.6350 0.7729 1.6269 0.7735 1.6315 0.7735 1.6234 0.7754 0.8220 1.6275 0.8156 0.8191 1.6278 0.7741 0.8193 1.6011 0.8123 0.8235 0.8091 0.8088 0.8093 1.6908 0.7622 1.6566 0.8177 0.7985 0.8158 1.6350 0.7729 1.6269 0.7735 1.6315 0.7735 1.6234 0.7754 0.8220 1.6275 0.8156 0.8191 1.6278 0.7741 0.8193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7176 0.6745 0.1631 0.1506 0.1332 0.6725 0.1232 0.6847 0.1349 0.6735 0.7592 0.6369 0.6588 0.1582 0.6439 0.1587 0.1609 0.7743 0.1481 0.7748 0.7749 0.1537 0.7766 0.6573 0.6553 0.6695 0.1571 0.7754 0.6652 0 1 0 2 0 20 2 14 3 6 3 14 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 14 15 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010315263 -686.520425092054 -0.35134 -0.23099 -0.58233 1.30489 0.24350 1.54839 -0.52610 0.03261 -0.49349 1.72631 4.38794 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:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6997,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1563,-.8262,1.7242;-2.5142,-1.6344,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; 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 594.6314019069 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 3.381e-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 0.007 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:.2507,-2.0378,-1.6465;.4242,-1.8058,-.7211;-.6997,-1.8315,-1.774;-2.3996,-.4781,-1.5265;-2.3055,-.1539,1.0324;1.5828,2.1488,.716;-2.2569,.9179,-.4464;-2.7576,1.7314,-.5621;.4229,1.2769,-.3385;.7661,1.0433,-1.2306;-1.3045,1.1707,-.4581;.4944,.4307,.1616;-2.1563,-.8262,1.7242;-2.5142,-1.6344,1.3435;-2.387,-1.3113,-2.0398;-2.3728,-1.027,-2.9576;2.1991,2.4835,1.399;3.0613,2.462,.9736;1.2784,.2451,-2.731;2.2346,.1823,-2.6466;.9456,-.6282,-2.4202;.5317,-1.071,1.0937;1.1096,-.7059,1.8003;-.3866,-1.0201,1.4306;2.1295,.1925,2.9278;1.5351,.3847,3.6594;2.1888,1.0386,2.4325; 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 1934 GEPOL Volume 1049.4591 GEPOL Surface-area 837.3040 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58957365 594.63140191 -1281.22097556 -2131.04394708 849.82297152 -0.07397386 -1368.87033170 682.28075805 2.00631531 44.999967343284 44.999967343284 89.999934686568 -45.099619066424 -4.021863042810 -49.121482109234 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 -530.1471 -530.1316 -530.0946 -530.0712 -530.0573 -530.0200 -529.9136 -529.8529 -30.6090 -30.3213 -30.1918 -30.0942 -30.0751 -29.8633 -29.7732 -29.5982 -29.3759 -16.3793 -16.0821 -15.9507 -15.8926 -15.8132 -15.7826 -15.7635 -15.6563 -15.5469 -13.2649 -13.0090 -12.7252 -12.5847 -12.2773 -12.1910 -11.9834 -11.8789 -11.5165 -10.2579 -10.0871 -10.0499 -9.9866 -9.9757 -9.9429 -9.9373 -9.8418 -9.7264 2.8444 3.9412 4.4049 4.7528 5.0031 5.2057 5.7327 6.5952 7.2943 7.8606 8.3111 8.6590 9.0118 9.1317 9.4194 9.4566 9.6598 9.8524 22.5721 22.6947 22.9337 23.2273 23.4919 23.7472 23.9728 24.1918 24.9668 25.2276 25.2908 25.4470 26.0525 26.3245 26.6137 26.9484 27.1484 27.2483 27.5562 28.0252 28.1390 28.2778 28.4572 29.6520 29.9507 30.3271 30.8607 31.0915 31.5062 31.6361 31.8598 32.2144 32.5899 32.9431 33.4409 33.6541 34.0303 34.3154 34.4746 35.9278 36.3531 37.7040 39.2409 39.4927 39.8748 46.0931 47.3193 47.8953 48.1003 48.1791 48.2481 48.3841 48.3905 48.4627 48.4921 48.5817 48.6347 48.6520 48.7202 48.7905 48.8204 48.8818 48.9311 49.1250 49.2065 49.2730 49.3294 49.4491 49.6142 49.9017 50.9595 51.0117 52.5116 52.8612 53.3223 53.5086 53.7052 54.3266 54.5322 55.6342 56.1724 67.6630 68.1591 68.5215 68.7508 68.7882 69.7398 70.0448 71.1601 71.8986 73.5647 73.8540 74.0969 74.1831 74.3778 74.7244 74.8477 75.4290 75.5111 686.5912 688.9312 690.4926 692.1637 694.1139 694.5600 695.0414 695.6488 697.2230 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 -0.939800 0.452391 0.450753 0.462643 0.461031 0.462068 -0.897220 0.473163 -0.932232 0.458951 0.472936 0.458072 -0.906532 0.459795 -0.913017 0.459150 -0.910789 0.459233 -0.916207 0.457273 0.454496 -0.941650 0.460436 0.453509 -0.912606 0.458391 0.455764 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 8.9398 0.5476 0.5492 0.5374 0.5390 0.5379 8.8972 0.5268 8.9322 0.5410 0.5271 0.5419 8.9065 0.5402 8.9130 0.5409 8.9108 0.5408 8.9162 0.5427 0.5455 8.9417 0.5396 0.5465 8.9126 0.5416 0.5442 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 -0.9398 0.4524 0.4508 0.4626 0.4610 0.4621 -0.8972 0.4732 -0.9322 0.4590 0.4729 0.4581 -0.9065 0.4598 -0.9130 0.4591 -0.9108 0.4592 -0.9162 0.4573 0.4545 -0.9417 0.4604 0.4535 -0.9126 0.4584 0.4558 1.6012 0.8124 0.8235 0.8091 0.8088 0.8093 1.6909 0.7623 1.6569 0.8177 0.7986 0.8159 1.6350 0.7729 1.6269 0.7735 1.6316 0.7735 1.6235 0.7754 0.8220 1.6276 0.8156 0.8192 1.6279 0.7741 0.8193 1.6012 0.8124 0.8235 0.8091 0.8088 0.8093 1.6909 0.7623 1.6569 0.8177 0.7986 0.8159 1.6350 0.7729 1.6269 0.7735 1.6316 0.7735 1.6235 0.7754 0.8220 1.6276 0.8156 0.8192 1.6279 0.7741 0.8193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7176 0.6746 0.1630 0.1505 0.1331 0.6726 0.1231 0.6848 0.1348 0.6736 0.7592 0.6372 0.6589 0.1580 0.6443 0.1586 0.1607 0.7743 0.1479 0.7748 0.7749 0.1536 0.7766 0.6574 0.6552 0.6698 0.1571 0.7755 0.6653 0 1 0 2 0 20 2 14 3 6 3 14 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 14 15 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010315263 -686.520464375504 -0.35134 -0.23041 -0.58175 1.30489 0.24412 1.54901 -0.52610 0.03270 -0.49339 1.72665 4.38879