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:-1.8071,-2.9737,1.0225;-1.7123,-3.4933,.2205;-.8816,-2.8093,1.3237;-3.2938,-.3552,.125;2.0314,-.2538,-.1871;.7987,2.1781,-3.0128;2.8329,1.3497,.097;2.0537,1.9383,.0737;-.5298,-.4752,-2.0104;-.3839,.4619,-2.2539;3.1086,1.3434,1.015;-1.2377,-.4551,-1.3418;1.5855,-1.1015,-.3837;.8336,-.8703,-.9733;-2.3445,-.5084,.1378;-2.2184,-1.4318,.4727;-.0744,2.1929,-2.6093;.0883,2.4827,-1.6876;-.6604,1.002,1.6384;.0984,.4094,1.6633;-1.3358,.5026,1.1316;.7211,-2.3942,1.7808;.6051,-1.739,2.4753;1.0521,-1.8899,.9957;.4728,2.7804,-.0056;-.0225,2.1875,.612;.3968,3.6693,.3529; 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 597.3234597132 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 3.131e-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 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8071,-2.9737,1.0225;-1.7123,-3.4933,.2205;-.8816,-2.8093,1.3237;-3.2938,-.3552,.125;2.0314,-.2538,-.1871;.7987,2.1781,-3.0128;2.8329,1.3497,.097;2.0537,1.9383,.0737;-.5298,-.4752,-2.0104;-.3839,.4619,-2.2539;3.1086,1.3434,1.015;-1.2377,-.4551,-1.3418;1.5855,-1.1015,-.3837;.8336,-.8703,-.9733;-2.3445,-.5084,.1378;-2.2184,-1.4318,.4727;-.0744,2.1929,-2.6093;.0883,2.4827,-1.6876;-.6604,1.002,1.6384;.0984,.4094,1.6633;-1.3358,.5026,1.1316;.7211,-2.3942,1.7808;.6051,-1.739,2.4753;1.0521,-1.8899,.9957;.4728,2.7804,-.0056;-.0225,2.1875,.612;.3968,3.6693,.3529; 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 1960 GEPOL Volume 1048.9373 GEPOL Surface-area 847.4831 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58755371 597.32345971 -1283.91101343 -2136.44006799 852.52905456 -0.08552148 -1368.90348389 682.31593018 2.00626048 44.999995384883 44.999995384883 89.999990769766 -45.108267169797 -4.021796493783 -49.130063663580 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 -530.3762 -530.3129 -530.1629 -530.0660 -530.0412 -530.0172 -529.9680 -529.6919 -529.6641 -30.6028 -30.4182 -30.1739 -30.0605 -29.9908 -29.9110 -29.6830 -29.5424 -29.2614 -16.3314 -16.2057 -15.9516 -15.9046 -15.8563 -15.8283 -15.8126 -15.6659 -15.5508 -13.2511 -13.1242 -12.9144 -12.5164 -12.1839 -12.0733 -11.8283 -11.6746 -11.4016 -10.2450 -10.2232 -10.0374 -10.0238 -9.9523 -9.9184 -9.8806 -9.6731 -9.6316 2.5381 3.8225 4.1503 4.9354 5.0609 5.0762 6.0573 6.6710 7.2728 7.9813 8.0528 8.7533 8.9805 9.3889 9.5425 9.8850 9.9662 10.2491 22.2616 22.6368 22.7797 23.1582 23.3610 23.5373 23.8245 24.5314 24.8691 25.1758 25.2094 25.3738 25.9247 26.1642 26.3605 26.6237 27.0052 27.4418 27.7574 27.8037 28.2170 28.4242 28.6452 29.1467 29.4500 30.4332 30.7774 31.0756 31.4670 31.7980 31.9752 32.1827 32.8246 33.0724 33.2339 33.4080 33.6225 33.7812 34.5199 35.3564 36.4597 36.6737 37.3977 39.9645 40.1280 47.3330 47.4474 47.8809 48.1170 48.2219 48.2707 48.3671 48.4560 48.4849 48.4966 48.5279 48.6639 48.7157 48.7418 48.8095 48.8301 48.8399 48.9427 49.0035 49.0526 49.1972 49.2474 49.4118 49.4883 49.6830 50.4683 51.2832 52.1470 52.9748 53.3214 53.4960 53.6017 54.0425 54.7397 55.4345 56.3048 67.9255 68.4790 68.6881 68.7518 69.1424 69.7198 69.9181 70.6307 72.0194 74.1782 74.2847 74.4624 74.9483 75.1474 75.4897 75.5629 75.8303 76.3116 687.8014 688.7807 689.5336 692.4282 694.0548 695.3074 695.6297 695.9442 697.1821 -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 -0.915566 0.459621 0.461724 0.470535 0.448785 0.457307 -0.911918 0.460466 -0.950500 0.447661 0.458409 0.450897 -0.959676 0.447993 -0.900003 0.471416 -0.914290 0.464559 -0.915567 0.452951 0.466966 -0.924000 0.459247 0.464315 -0.897918 0.474604 0.471981 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 8.9156 0.5404 0.5383 0.5295 0.5512 0.5427 8.9119 0.5395 8.9505 0.5523 0.5416 0.5491 8.9597 0.5520 8.9000 0.5286 8.9143 0.5354 8.9156 0.5470 0.5330 8.9240 0.5408 0.5357 8.8979 0.5254 0.5280 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 -0.9156 0.4596 0.4617 0.4705 0.4488 0.4573 -0.9119 0.4605 -0.9505 0.4477 0.4584 0.4509 -0.9597 0.4480 -0.9000 0.4714 -0.9143 0.4646 -0.9156 0.4530 0.4670 -0.9240 0.4592 0.4643 -0.8979 0.4746 0.4720 1.6293 0.7728 0.8144 0.7639 0.8262 0.7748 1.6269 0.8115 1.5854 0.8281 0.7742 0.8178 1.5765 0.8300 1.6880 0.8029 1.6265 0.8072 1.6310 0.7914 0.8074 1.6193 0.7754 0.8136 1.6941 0.7987 0.7626 1.6293 0.7728 0.8144 0.7639 0.8262 0.7748 1.6269 0.8115 1.5854 0.8281 0.7742 0.8178 1.5765 0.8300 1.6880 0.8029 1.6265 0.8072 1.6310 0.7914 0.8074 1.6193 0.7754 0.8136 1.6941 0.7987 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7738 0.6478 0.1759 0.1670 0.7614 0.1447 0.6806 0.7766 0.6762 0.7756 0.1330 0.6781 0.6971 0.1655 0.1505 0.1191 0.6638 0.1727 0.6238 0.1448 0.6709 0.1346 0.7604 0.6621 0.1695 0.7700 0.6378 0.6256 0.7602 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010333097 -686.522587114426 -0.34218 -0.23264 -0.57482 1.77402 0.33106 2.10508 1.38936 0.22371 1.61307 2.71362 6.89749 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:-1.8056,-2.9689,1.028;-1.7165,-3.4956,.2277;-.8775,-2.8063,1.3228;-3.2939,-.355,.1208;2.0279,-.2496,-.1905;.7973,2.1762,-3.0131;2.8334,1.3509,.0971;2.0552,1.9421,.0733;-.5302,-.4762,-2.011;-.3861,.4618,-2.2526;3.1012,1.3375,1.0204;-1.2401,-.4575,-1.3451;1.5871,-1.1,-.3872;.833,-.872,-.9752;-2.3443,-.5096,.1341;-2.2186,-1.4327,.4702;-.0752,2.1926,-2.608;.0906,2.4822,-1.6869;-.6614,1.0025,1.6369;.0958,.4086,1.6692;-1.3328,.5017,1.1241;.7255,-2.3957,1.7796;.611,-1.7433,2.477;1.0461,-1.882,.9956;.4749,2.7811,-.0043;-.0205,2.1855,.6113;.4005,3.6692,.3584; 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 597.3033112140 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 3.127e-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 0.012 sec Total time needed 0.022 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:-1.8056,-2.9689,1.028;-1.7165,-3.4956,.2277;-.8775,-2.8063,1.3228;-3.2939,-.355,.1208;2.0279,-.2496,-.1905;.7973,2.1762,-3.0131;2.8334,1.3509,.0971;2.0552,1.9421,.0733;-.5302,-.4762,-2.011;-.3861,.4618,-2.2526;3.1012,1.3375,1.0204;-1.2401,-.4575,-1.3451;1.5871,-1.1,-.3872;.833,-.872,-.9752;-2.3443,-.5096,.1341;-2.2186,-1.4327,.4702;-.0752,2.1926,-2.608;.0906,2.4822,-1.6869;-.6614,1.0025,1.6369;.0958,.4086,1.6692;-1.3328,.5017,1.1241;.7255,-2.3957,1.7796;.611,-1.7433,2.477;1.0461,-1.882,.9956;.4749,2.7811,-.0043;-.0205,2.1855,.6113;.4005,3.6692,.3584; 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 1961 GEPOL Volume 1049.1245 GEPOL Surface-area 847.6203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58770815 597.30331121 -1283.89101937 -2136.39814730 852.50712793 -0.08598195 -1368.88610075 682.29839260 2.00628657 44.999990263210 44.999990263210 89.999980526420 -45.105862053805 -4.021682681679 -49.127544735485 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 -530.3777 -530.3133 -530.1659 -530.0720 -530.0468 -530.0166 -529.9773 -529.6910 -529.6604 -30.5970 -30.4117 -30.1686 -30.0581 -29.9790 -29.9065 -29.6753 -29.5403 -29.2604 -16.3195 -16.2023 -15.9424 -15.8853 -15.8474 -15.8169 -15.7968 -15.6588 -15.5483 -13.2517 -13.1236 -12.9134 -12.5167 -12.1872 -12.0732 -11.8291 -11.6853 -11.4021 -10.2432 -10.2221 -10.0342 -10.0213 -9.9460 -9.9179 -9.8824 -9.6736 -9.6328 2.5332 3.8171 4.1437 4.9304 5.0501 5.0664 6.0552 6.6693 7.2717 7.9806 8.0427 8.7501 8.9786 9.3956 9.5473 9.8840 9.9691 10.2496 22.2696 22.6304 22.7804 23.1421 23.3609 23.5272 23.8266 24.5207 24.8692 25.1736 25.2067 25.3841 25.9231 26.1607 26.3470 26.6319 27.0081 27.4431 27.7598 27.8037 28.2131 28.4289 28.6638 29.1516 29.4524 30.4321 30.7852 31.0668 31.4678 31.7980 31.9745 32.1759 32.8181 33.0607 33.2306 33.4046 33.6191 33.7704 34.5052 35.3560 36.4652 36.6563 37.3875 39.9818 40.1342 47.3319 47.4525 47.8868 48.1201 48.2250 48.2712 48.3725 48.4620 48.4889 48.4965 48.5274 48.6627 48.7194 48.7496 48.8117 48.8332 48.8434 48.9508 49.0009 49.0519 49.1978 49.2449 49.4105 49.4874 49.6759 50.4602 51.2774 52.1399 52.9779 53.3103 53.4914 53.5910 54.0391 54.7592 55.4284 56.3160 67.9435 68.4582 68.6698 68.7314 69.1493 69.7038 69.8894 70.6307 72.0359 74.1297 74.2853 74.4371 74.9266 75.1505 75.4825 75.5622 75.8599 76.1868 687.8015 688.7780 689.5387 692.4180 694.0708 695.3216 695.6476 695.9610 697.2086 -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 -0.915460 0.459678 0.461693 0.470586 0.448406 0.457294 -0.911794 0.460379 -0.950601 0.447597 0.458347 0.450976 -0.959704 0.447959 -0.900096 0.471563 -0.914189 0.464535 -0.915514 0.453043 0.466955 -0.923722 0.459221 0.464218 -0.897984 0.474600 0.472011 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 8.9155 0.5403 0.5383 0.5294 0.5516 0.5427 8.9118 0.5396 8.9506 0.5524 0.5417 0.5490 8.9597 0.5520 8.9001 0.5284 8.9142 0.5355 8.9155 0.5470 0.5330 8.9237 0.5408 0.5358 8.8980 0.5254 0.5280 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 -0.9155 0.4597 0.4617 0.4706 0.4484 0.4573 -0.9118 0.4604 -0.9506 0.4476 0.4583 0.4510 -0.9597 0.4480 -0.9001 0.4716 -0.9142 0.4645 -0.9155 0.4530 0.4670 -0.9237 0.4592 0.4642 -0.8980 0.4746 0.4720 1.6295 0.7728 0.8144 0.7639 0.8267 0.7748 1.6272 0.8116 1.5854 0.8282 0.7743 0.8178 1.5763 0.8301 1.6880 0.8027 1.6266 0.8072 1.6312 0.7911 0.8073 1.6197 0.7753 0.8136 1.6941 0.7987 0.7626 1.6295 0.7728 0.8144 0.7639 0.8267 0.7748 1.6272 0.8116 1.5854 0.8282 0.7743 0.8178 1.5763 0.8301 1.6880 0.8027 1.6266 0.8072 1.6312 0.7911 0.8073 1.6197 0.7753 0.8136 1.6941 0.7987 0.7626 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7738 0.6475 0.1763 0.1673 0.7614 0.1451 0.6807 0.7767 0.6759 0.7757 0.1334 0.6782 0.6968 0.1656 0.1505 0.1194 0.6639 0.1727 0.6232 0.1450 0.6710 0.1346 0.7606 0.6618 0.1699 0.7703 0.6377 0.6252 0.7602 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010335396 -686.522703467735 -0.36289 -0.23571 -0.59860 1.76233 0.32799 2.09032 1.39609 0.22602 1.62211 2.71275 6.89526 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:-1.8068,-2.9627,1.0333;-1.7151,-3.4952,.2357;-.8792,-2.799,1.3296;-3.2932,-.3543,.1127;2.0266,-.2471,-.1979;.7962,2.1742,-3.0104;2.8314,1.3514,.0989;2.0536,1.9448,.0766;-.5335,-.479,-2.0152;-.3875,.4593,-2.2549;3.0926,1.3326,1.026;-1.2431,-.4582,-1.3491;1.5834,-1.097,-.391;.8275,-.868,-.9762;-2.3435,-.5107,.1272;-2.2181,-1.4322,.469;-.0764,2.191,-2.6056;.0902,2.4807,-1.6846;-.6625,1.0016,1.6326;.0923,.405,1.6713;-1.3321,.4988,1.1173;.725,-2.3965,1.7788;.6195,-1.7389,2.4732;1.061,-1.8873,.998;.478,2.7815,-.0018;-.0161,2.1838,.6139;.4069,3.6688,.3652; 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 597.4599692873 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 3.125e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8068,-2.9627,1.0333;-1.7151,-3.4952,.2357;-.8792,-2.799,1.3296;-3.2932,-.3543,.1127;2.0266,-.2471,-.1979;.7962,2.1742,-3.0104;2.8314,1.3514,.0989;2.0536,1.9448,.0766;-.5335,-.479,-2.0152;-.3875,.4593,-2.2549;3.0926,1.3326,1.026;-1.2431,-.4582,-1.3491;1.5834,-1.097,-.391;.8275,-.868,-.9762;-2.3435,-.5107,.1272;-2.2181,-1.4322,.469;-.0764,2.191,-2.6056;.0902,2.4807,-1.6846;-.6625,1.0016,1.6326;.0923,.405,1.6713;-1.3321,.4988,1.1173;.725,-2.3965,1.7788;.6195,-1.7389,2.4732;1.061,-1.8873,.998;.478,2.7815,-.0018;-.0161,2.1838,.6139;.4069,3.6688,.3652; 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 1963 GEPOL Volume 1049.0880 GEPOL Surface-area 847.2994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58781702 597.45996929 -1284.04778630 -2136.72679507 852.67900877 -0.08594559 -1368.87746185 682.28964483 2.00629963 44.999990951358 44.999990951358 89.999981902716 -45.104501942229 -4.021708533116 -49.126210475345 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 -530.3793 -530.3136 -530.1703 -530.0759 -530.0506 -530.0198 -529.9902 -529.6865 -529.6556 -30.5946 -30.4088 -30.1658 -30.0579 -29.9706 -29.9035 -29.6694 -29.5388 -29.2571 -16.3138 -16.2016 -15.9331 -15.8770 -15.8393 -15.8022 -15.7751 -15.6529 -15.5449 -13.2553 -13.1283 -12.9257 -12.5222 -12.1930 -12.0773 -11.8315 -11.6835 -11.4007 -10.2422 -10.2190 -10.0350 -10.0217 -9.9418 -9.9193 -9.8877 -9.6672 -9.6294 2.5306 3.8149 4.1379 4.9269 5.0420 5.0605 6.0576 6.6690 7.2769 7.9788 8.0467 8.7499 8.9915 9.4031 9.5530 9.8901 9.9725 10.2340 22.2546 22.6075 22.7671 23.1305 23.3572 23.5171 23.8082 24.5139 24.8640 25.1681 25.1966 25.3759 25.9199 26.1485 26.3496 26.6332 27.0080 27.4402 27.7654 27.8012 28.2185 28.4388 28.6757 29.1864 29.4699 30.4529 30.7990 31.0631 31.4803 31.7972 31.9656 32.1755 32.8081 33.0514 33.2298 33.4085 33.6225 33.7775 34.5019 35.3619 36.4568 36.6767 37.3880 40.0009 40.1288 47.3389 47.4576 47.8738 48.1186 48.2201 48.2667 48.3730 48.4668 48.4870 48.4903 48.5240 48.6652 48.7126 48.7576 48.8164 48.8370 48.8444 48.9549 49.0062 49.0553 49.2040 49.2398 49.4086 49.4910 49.6732 50.4578 51.2669 52.1361 52.9695 53.2956 53.4722 53.5935 54.0416 54.7292 55.4372 56.3122 67.9605 68.4463 68.6536 68.7032 69.1078 69.6979 69.8704 70.6643 72.0621 74.1204 74.2894 74.4653 74.9108 75.1278 75.4541 75.5660 75.8956 76.2323 687.8010 688.7776 689.5504 692.4265 694.0829 695.3512 695.6595 695.9780 697.1796 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 -0.915551 0.459699 0.461951 0.470634 0.448212 0.457330 -0.911986 0.460415 -0.950766 0.447498 0.458090 0.451149 -0.960110 0.447791 -0.900229 0.471870 -0.914037 0.464467 -0.915466 0.453007 0.466945 -0.923004 0.459453 0.463933 -0.898121 0.474809 0.472019 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 8.9156 0.5403 0.5380 0.5294 0.5518 0.5427 8.9120 0.5396 8.9508 0.5525 0.5419 0.5489 8.9601 0.5522 8.9002 0.5281 8.9140 0.5355 8.9155 0.5470 0.5331 8.9230 0.5405 0.5361 8.8981 0.5252 0.5280 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 -0.9156 0.4597 0.4620 0.4706 0.4482 0.4573 -0.9120 0.4604 -0.9508 0.4475 0.4581 0.4511 -0.9601 0.4478 -0.9002 0.4719 -0.9140 0.4645 -0.9155 0.4530 0.4669 -0.9230 0.4595 0.4639 -0.8981 0.4748 0.4720 1.6296 0.7728 0.8141 0.7639 0.8269 0.7747 1.6270 0.8115 1.5854 0.8282 0.7745 0.8177 1.5755 0.8303 1.6880 0.8023 1.6269 0.8072 1.6314 0.7911 0.8072 1.6211 0.7750 0.8137 1.6942 0.7985 0.7626 1.6296 0.7728 0.8141 0.7639 0.8269 0.7747 1.6270 0.8115 1.5854 0.8282 0.7745 0.8177 1.5755 0.8303 1.6880 0.8023 1.6269 0.8072 1.6314 0.7911 0.8072 1.6211 0.7750 0.8137 1.6942 0.7985 0.7626 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7738 0.6470 0.1770 0.1675 0.7613 0.1454 0.6806 0.7766 0.6750 0.7760 0.1343 0.6783 0.6962 0.1660 0.1504 0.1200 0.6637 0.1722 0.6222 0.1454 0.6713 0.1343 0.7606 0.6613 0.1703 0.7701 0.6389 0.6245 0.7601 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010340552 -686.522717446913 -0.33959 -0.23989 -0.57948 1.75503 0.32292 2.07795 1.41586 0.22950 1.64535 2.71309 6.89613 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:-1.8059,-2.9596,1.0374;-1.7167,-3.4937,.241;-.8772,-2.7975,1.3317;-3.2922,-.3543,.1098;2.0248,-.2453,-.1986;.7961,2.1732,-3.0091;2.8308,1.3513,.1006;2.0528,1.9445,.0779;-.534,-.4797,-2.0172;-.389,.4589,-2.2558;3.0898,1.332,1.0277;-1.2437,-.4602,-1.3508;1.5833,-1.096,-.3927;.8283,-.8683,-.9797;-2.3426,-.5107,.1247;-2.2171,-1.432,.4678;-.0765,2.1906,-2.6042;.0905,2.4805,-1.6834;-.6635,1.0012,1.6307;.0909,.404,1.6697;-1.333,.4986,1.1153;.7288,-2.3972,1.778;.623,-1.7406,2.4734;1.0558,-1.8847,.9957;.4798,2.7811,0;-.0155,2.1833,.6147;.409,3.668,.3678; 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 597.5420355206 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 3.123e-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 0.021 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:-1.8059,-2.9596,1.0374;-1.7167,-3.4937,.241;-.8772,-2.7975,1.3317;-3.2922,-.3543,.1098;2.0248,-.2453,-.1986;.7961,2.1732,-3.0091;2.8308,1.3513,.1006;2.0528,1.9445,.0779;-.534,-.4797,-2.0172;-.389,.4589,-2.2558;3.0898,1.332,1.0277;-1.2437,-.4602,-1.3508;1.5833,-1.096,-.3927;.8283,-.8683,-.9797;-2.3426,-.5107,.1247;-2.2171,-1.432,.4678;-.0765,2.1906,-2.6042;.0905,2.4805,-1.6834;-.6635,1.0012,1.6307;.0909,.404,1.6697;-1.333,.4986,1.1153;.7288,-2.3972,1.778;.623,-1.7406,2.4734;1.0558,-1.8847,.9957;.4798,2.7811,0;-.0155,2.1833,.6147;.409,3.668,.3678; 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 1962 GEPOL Volume 1049.0036 GEPOL Surface-area 847.1802 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58789600 597.54203552 -1284.12993152 -2136.88448831 852.75455679 -0.08607207 -1368.88296168 682.29506568 2.00629175 44.999990616443 44.999990616443 89.999981232886 -45.104882970254 -4.021783853371 -49.126666823625 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 -530.3841 -530.3167 -530.1736 -530.0846 -530.0610 -530.0221 -529.9872 -529.6846 -529.6517 -30.5988 -30.4134 -30.1690 -30.0598 -29.9759 -29.9054 -29.6726 -29.5396 -29.2551 -16.3182 -16.2045 -15.9343 -15.8757 -15.8413 -15.8049 -15.7784 -15.6512 -15.5440 -13.2589 -13.1309 -12.9251 -12.5260 -12.1964 -12.0797 -11.8330 -11.6876 -11.4011 -10.2433 -10.2203 -10.0368 -10.0248 -9.9454 -9.9202 -9.8885 -9.6680 -9.6279 2.5302 3.8150 4.1381 4.9273 5.0458 5.0614 6.0591 6.6704 7.2790 7.9792 8.0471 8.7547 8.9881 9.4051 9.5553 9.8937 9.9755 10.2378 22.2518 22.6059 22.7675 23.1248 23.3586 23.5122 23.8105 24.5110 24.8646 25.1674 25.1937 25.3798 25.9175 26.1482 26.3514 26.6361 27.0092 27.4391 27.7662 27.8022 28.2177 28.4410 28.6811 29.1850 29.4683 30.4612 30.8050 31.0709 31.4750 31.8018 31.9723 32.1705 32.8111 33.0506 33.2312 33.4047 33.6214 33.7734 34.5086 35.3643 36.4704 36.6773 37.3917 40.0057 40.1345 47.3394 47.4610 47.8787 48.1142 48.2182 48.2662 48.3689 48.4639 48.4818 48.4887 48.5218 48.6659 48.7138 48.7555 48.8155 48.8345 48.8429 48.9547 49.0037 49.0550 49.2011 49.2404 49.4056 49.4896 49.6722 50.4555 51.2597 52.1327 52.9697 53.2913 53.4669 53.5897 54.0341 54.7410 55.4309 56.3116 67.9629 68.4594 68.6544 68.7138 69.1156 69.7049 69.8825 70.6690 72.0781 74.1413 74.2938 74.4532 74.9185 75.1437 75.4621 75.5700 75.9043 76.1965 687.8004 688.7793 689.5545 692.4323 694.0857 695.3596 695.6613 695.9858 697.1962 -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 -0.915516 0.459697 0.462011 0.470648 0.448205 0.457348 -0.912206 0.460528 -0.950871 0.447492 0.458006 0.451174 -0.960129 0.447747 -0.900236 0.471982 -0.913962 0.464469 -0.915495 0.453057 0.466953 -0.922983 0.459422 0.463952 -0.898202 0.474884 0.472024 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 8.9155 0.5403 0.5380 0.5294 0.5518 0.5427 8.9122 0.5395 8.9509 0.5525 0.5420 0.5488 8.9601 0.5523 8.9002 0.5280 8.9140 0.5355 8.9155 0.5469 0.5330 8.9230 0.5406 0.5360 8.8982 0.5251 0.5280 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 -0.9155 0.4597 0.4620 0.4706 0.4482 0.4573 -0.9122 0.4605 -0.9509 0.4475 0.4580 0.4512 -0.9601 0.4477 -0.9002 0.4720 -0.9140 0.4645 -0.9155 0.4531 0.4670 -0.9230 0.4594 0.4640 -0.8982 0.4749 0.4720 1.6297 0.7728 0.8141 0.7639 0.8269 0.7747 1.6268 0.8114 1.5853 0.8282 0.7746 0.8177 1.5755 0.8304 1.6882 0.8022 1.6270 0.8072 1.6314 0.7911 0.8072 1.6211 0.7750 0.8137 1.6942 0.7984 0.7626 1.6297 0.7728 0.8141 0.7639 0.8269 0.7747 1.6268 0.8114 1.5853 0.8282 0.7746 0.8177 1.5755 0.8304 1.6882 0.8022 1.6270 0.8072 1.6314 0.7911 0.8072 1.6211 0.7750 0.8137 1.6942 0.7984 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7738 0.6469 0.1771 0.1676 0.7612 0.1455 0.6806 0.7766 0.6746 0.7760 0.1347 0.6783 0.6960 0.1660 0.1504 0.1202 0.6637 0.1721 0.6219 0.1456 0.6714 0.1342 0.7606 0.6612 0.1705 0.7702 0.6388 0.6242 0.7601 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010344138 -686.522768774213 -0.35257 -0.24210 -0.59467 1.75157 0.32205 2.07363 1.41536 0.23015 1.64550 2.71316 6.89630 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:-1.8048,-2.9535,1.0459;-1.7202,-3.4918,.2529;-.8741,-2.7921,1.3347;-3.2901,-.354,.1044;2.0231,-.2429,-.2012;.7945,2.1722,-3.007;2.8304,1.3523,.1038;2.0519,1.945,.0799;-.5354,-.4817,-2.0215;-.3907,.4574,-2.2585;3.082,1.3264,1.0316;-1.2464,-.4639,-1.3559;1.5837,-1.0944,-.3971;.8255,-.8676,-.9806;-2.341,-.5114,.1188;-2.2156,-1.4317,.4654;-.0773,2.1901,-2.6005;.0915,2.48,-1.6802;-.6668,1.0004,1.6265;.0869,.4023,1.6698;-1.3336,.4999,1.1061;.7328,-2.3963,1.7759;.6322,-1.7397,2.4721;1.0566,-1.8851,.9919;.4829,2.7803,.0043;-.0146,2.1814,.6164;.4134,3.6657,.3746; 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 597.7089534119 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 3.117e-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 0.014 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.8048,-2.9535,1.0459;-1.7202,-3.4918,.2529;-.8741,-2.7921,1.3347;-3.2901,-.354,.1044;2.0231,-.2429,-.2012;.7945,2.1722,-3.007;2.8304,1.3523,.1038;2.0519,1.945,.0799;-.5354,-.4817,-2.0215;-.3907,.4574,-2.2585;3.082,1.3264,1.0316;-1.2464,-.4639,-1.3559;1.5837,-1.0944,-.3971;.8255,-.8676,-.9806;-2.341,-.5114,.1188;-2.2156,-1.4317,.4654;-.0773,2.1901,-2.6005;.0915,2.48,-1.6802;-.6668,1.0004,1.6265;.0869,.4023,1.6698;-1.3336,.4999,1.1061;.7328,-2.3963,1.7759;.6322,-1.7397,2.4721;1.0566,-1.8851,.9919;.4829,2.7803,.0043;-.0146,2.1814,.6164;.4134,3.6657,.3746; 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 1048.8141 GEPOL Surface-area 846.9069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58792453 597.70895341 -1284.29687794 -2137.20548164 852.90860370 -0.08619455 -1368.88945194 682.30152741 2.00628226 44.999989650038 44.999989650038 89.999979300077 -45.105882590261 -4.021961149181 -49.127843739443 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 -530.3782 -530.3166 -530.1705 -530.0798 -530.0444 -530.0228 -529.9956 -529.6817 -529.6534 -30.6027 -30.4175 -30.1720 -30.0610 -29.9774 -29.9060 -29.6731 -29.5391 -29.2529 -16.3208 -16.2081 -15.9381 -15.8776 -15.8435 -15.8079 -15.7826 -15.6498 -15.5435 -13.2614 -13.1333 -12.9238 -12.5258 -12.1978 -12.0794 -11.8333 -11.6905 -11.3992 -10.2431 -10.2187 -10.0339 -10.0252 -9.9416 -9.9214 -9.8919 -9.6638 -9.6293 2.5308 3.8202 4.1373 4.9311 5.0577 5.0686 6.0616 6.6736 7.2855 7.9881 8.0533 8.7664 8.9968 9.4119 9.5619 9.9028 9.9806 10.2374 22.2430 22.6098 22.7658 23.1241 23.3632 23.5085 23.8118 24.5050 24.8661 25.1678 25.1873 25.3814 25.9199 26.1462 26.3628 26.6390 27.0148 27.4368 27.7688 27.8029 28.2173 28.4431 28.6873 29.1926 29.4654 30.4758 30.8195 31.0847 31.4745 31.8066 31.9889 32.1676 32.8206 33.0511 33.2316 33.4044 33.6285 33.7818 34.5185 35.3737 36.4748 36.6847 37.4022 40.0322 40.1364 47.3448 47.4717 47.8814 48.1114 48.2164 48.2678 48.3667 48.4619 48.4789 48.4880 48.5199 48.6652 48.7142 48.7553 48.8177 48.8345 48.8430 48.9568 49.0009 49.0552 49.2034 49.2397 49.4035 49.4940 49.6738 50.4520 51.2483 52.1299 52.9722 53.2819 53.4565 53.5853 54.0302 54.7401 55.4190 56.3189 67.9754 68.4846 68.6676 68.7561 69.1087 69.7263 69.9062 70.6772 72.0696 74.2030 74.3155 74.4588 74.9449 75.1700 75.4845 75.5824 75.9310 76.1766 687.8159 688.7876 689.5612 692.4600 694.0965 695.3856 695.6741 696.0068 697.1961 -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 -0.915483 0.459687 0.462073 0.470712 0.448049 0.457401 -0.912494 0.460681 -0.951129 0.447462 0.457715 0.451374 -0.960175 0.447662 -0.900282 0.472171 -0.913825 0.464409 -0.915596 0.453117 0.467119 -0.922790 0.459607 0.463871 -0.898402 0.475085 0.471981 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 8.9155 0.5403 0.5379 0.5293 0.5520 0.5426 8.9125 0.5393 8.9511 0.5525 0.5423 0.5486 8.9602 0.5523 8.9003 0.5278 8.9138 0.5356 8.9156 0.5469 0.5329 8.9228 0.5404 0.5361 8.8984 0.5249 0.5280 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 -0.9155 0.4597 0.4621 0.4707 0.4480 0.4574 -0.9125 0.4607 -0.9511 0.4475 0.4577 0.4514 -0.9602 0.4477 -0.9003 0.4722 -0.9138 0.4644 -0.9156 0.4531 0.4671 -0.9228 0.4596 0.4639 -0.8984 0.4751 0.4720 1.6299 0.7727 0.8140 0.7638 0.8271 0.7746 1.6264 0.8114 1.5852 0.8281 0.7748 0.8175 1.5753 0.8305 1.6884 0.8020 1.6271 0.8073 1.6314 0.7910 0.8071 1.6214 0.7748 0.8139 1.6941 0.7982 0.7626 1.6299 0.7727 0.8140 0.7638 0.8271 0.7746 1.6264 0.8114 1.5852 0.8281 0.7748 0.8175 1.5753 0.8305 1.6884 0.8020 1.6271 0.8073 1.6314 0.7910 0.8071 1.6214 0.7748 0.8139 1.6941 0.7982 0.7626 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7738 0.6466 0.1775 0.1679 0.7612 0.1456 0.6806 0.7765 0.6738 0.7762 0.1355 0.6785 0.6955 0.1662 0.1503 0.1206 0.6636 0.1722 0.6213 0.1459 0.6718 0.1339 0.7606 0.6606 0.1710 0.7701 0.6389 0.6235 0.7601 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010350219 -686.522751703495 -0.36355 -0.24635 -0.60990 1.73984 0.31932 2.05916 1.41825 0.23336 1.65161 2.70923 6.88632 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:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2071;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.0781,2.1902,-2.5963;.0909,2.4793,-1.676;-.6709,.9993,1.6196;.0811,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.646,-1.7414,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.013,2.179,.6186;.4207,3.6631,.3842; 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 597.9273026264 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 3.109e-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 0.018 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:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2071;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.0781,2.1902,-2.5963;.0909,2.4793,-1.676;-.6709,.9993,1.6196;.0811,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.646,-1.7414,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.013,2.179,.6186;.4207,3.6631,.3842; 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 1963 GEPOL Volume 1048.6351 GEPOL Surface-area 846.6201 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58801938 597.92730263 -1284.51532200 -2137.64344417 853.12812216 -0.08624096 -1368.89093008 682.30291070 2.00628036 44.999988370882 44.999988370882 89.999976741765 -45.106163556757 -4.022140226609 -49.128303783366 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 -530.3756 -530.3195 -530.1701 -530.0821 -530.0379 -530.0234 -529.9967 -529.6777 -529.6514 -30.6055 -30.4195 -30.1727 -30.0616 -29.9742 -29.9048 -29.6707 -29.5365 -29.2498 -16.3236 -16.2114 -15.9394 -15.8790 -15.8426 -15.8088 -15.7831 -15.6502 -15.5466 -13.2651 -13.1385 -12.9223 -12.5216 -12.2004 -12.0803 -11.8326 -11.6872 -11.3943 -10.2422 -10.2145 -10.0354 -10.0256 -9.9375 -9.9206 -9.8929 -9.6649 -9.6240 2.5323 3.8232 4.1368 4.9328 5.0613 5.0753 6.0649 6.6712 7.2946 7.9933 8.0582 8.7789 8.9997 9.4219 9.5734 9.9147 9.9882 10.2444 22.2337 22.6042 22.7658 23.1229 23.3691 23.5057 23.8116 24.4979 24.8631 25.1608 25.1723 25.3867 25.9148 26.1435 26.3612 26.6411 27.0156 27.4309 27.7638 27.7993 28.2103 28.4444 28.6938 29.1988 29.4641 30.5125 30.8376 31.0931 31.4700 31.8179 32.0087 32.1667 32.8239 33.0502 33.2312 33.3994 33.6314 33.7830 34.5310 35.3804 36.4818 36.6923 37.4105 40.0537 40.1521 47.3511 47.4814 47.8898 48.1119 48.2148 48.2691 48.3639 48.4632 48.4764 48.4872 48.5209 48.6676 48.7178 48.7557 48.8181 48.8340 48.8446 48.9614 49.0010 49.0560 49.2070 49.2393 49.4040 49.4967 49.6770 50.4494 51.2448 52.1268 52.9703 53.2710 53.4435 53.5884 54.0202 54.7396 55.4088 56.3168 67.9864 68.4913 68.6687 68.7572 69.1091 69.7428 69.9238 70.6971 72.0920 74.2519 74.3493 74.4786 74.9654 75.1893 75.4878 75.6181 75.9561 76.1881 687.8246 688.7951 689.5753 692.4862 694.1113 695.4210 695.6828 696.0337 697.1946 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 -0.915488 0.459820 0.462166 0.470836 0.447881 0.457451 -0.912955 0.460842 -0.951627 0.447366 0.457531 0.451582 -0.960284 0.447611 -0.900345 0.472478 -0.913646 0.464337 -0.915658 0.453184 0.467308 -0.922692 0.459747 0.463935 -0.898708 0.475383 0.471948 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 8.9155 0.5402 0.5378 0.5292 0.5521 0.5425 8.9130 0.5392 8.9516 0.5526 0.5425 0.5484 8.9603 0.5524 8.9003 0.5275 8.9136 0.5357 8.9157 0.5468 0.5327 8.9227 0.5403 0.5361 8.8987 0.5246 0.5281 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 -0.9155 0.4598 0.4622 0.4708 0.4479 0.4575 -0.9130 0.4608 -0.9516 0.4474 0.4575 0.4516 -0.9603 0.4476 -0.9003 0.4725 -0.9136 0.4643 -0.9157 0.4532 0.4673 -0.9227 0.4597 0.4639 -0.8987 0.4754 0.4719 1.6300 0.7726 0.8139 0.7637 0.8273 0.7746 1.6259 0.8114 1.5847 0.8282 0.7749 0.8175 1.5750 0.8306 1.6889 0.8017 1.6273 0.8073 1.6314 0.7909 0.8070 1.6216 0.7746 0.8139 1.6940 0.7979 0.7627 1.6300 0.7726 0.8139 0.7637 0.8273 0.7746 1.6259 0.8114 1.5847 0.8282 0.7749 0.8175 1.5750 0.8306 1.6889 0.8017 1.6273 0.8073 1.6314 0.7909 0.8070 1.6216 0.7746 0.8139 1.6940 0.7979 0.7627 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.6462 0.1780 0.1681 0.7610 0.1459 0.6804 0.7765 0.6727 0.7764 0.1366 0.6786 0.6947 0.1663 0.1501 0.1214 0.6636 0.1722 0.6204 0.1465 0.6722 0.1336 0.7606 0.6600 0.1717 0.7700 0.6388 0.6224 0.7601 0 1 0 2 0 15 2 21 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 16 11 14 12 13 12 23 14 15 14 20 16 17 17 24 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010355975 -686.522771607702 -0.37169 -0.25177 -0.62347 1.71419 0.31541 2.02960 1.43945 0.23768 1.67713 2.70569 6.87731 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:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2071;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.0781,2.1902,-2.5963;.0909,2.4793,-1.676;-.6709,.9993,1.6196;.0811,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.646,-1.7414,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.013,2.179,.6186;.4207,3.6631,.3842; 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 597.9273026264 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 3.109e-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 0.010 sec Total time needed 0.021 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:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2071;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.0781,2.1902,-2.5963;.0909,2.4793,-1.676;-.6709,.9993,1.6196;.0811,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.646,-1.7414,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.013,2.179,.6186;.4207,3.6631,.3842; 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 1963 GEPOL Volume 1048.6351 GEPOL Surface-area 846.6201 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58801190 597.92730263 -1284.51531453 -2137.64303715 853.12772262 -0.08624123 -1368.89048599 682.30247408 2.00628099 44.999988371462 44.999988371462 89.999976742923 -45.106151030695 -4.022139865145 -49.128290895840 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 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48.4635 48.4766 48.4874 48.5210 48.6676 48.7179 48.7558 48.8181 48.8340 48.8447 48.9616 49.0012 49.0560 49.2070 49.2394 49.4040 49.4969 49.6772 50.4492 51.2450 52.1269 52.9704 53.2711 53.4437 53.5884 54.0203 54.7396 55.4089 56.3170 67.9861 68.4912 68.6687 68.7575 69.1093 69.7430 69.9241 70.6973 72.0920 74.2522 74.3492 74.4788 74.9655 75.1895 75.4876 75.6181 75.9561 76.1882 687.8248 688.7959 689.5753 692.4866 694.1108 695.4219 695.6838 696.0340 697.1944 -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 -0.915477 0.459822 0.462157 0.470835 0.447882 0.457460 -0.912938 0.460836 -0.951605 0.447356 0.457517 0.451576 -0.960304 0.447614 -0.900333 0.472470 -0.913666 0.464342 -0.915683 0.453196 0.467316 -0.922679 0.459743 0.463933 -0.898694 0.475384 0.471941 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 8.9155 0.5402 0.5378 0.5292 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