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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1968,2.5378,1.388;-.8317,2.2314,.5273;-.4748,3.0272,1.8014;1.4064,-.5249,.4564;-1.2151,.2039,2.7841;-1.2234,1.0551,2.2879;-.9802,-1.0957,-1.6216;-.8462,-.1371,-1.4965;-2.135,-.0969,2.7688;-1.8162,-1.1859,-2.0969;1.9894,.0373,-.0907;2.0731,-.4701,-.9142;1.6588,-1.6987,-2.4055;.7056,-1.5584,-2.26;1.8544,-2.5018,-1.9101;.0572,-1.5612,1.1368;-.4094,-.9352,1.7379;-.4459,-1.5457,.3138;-.1671,1.4979,-.9253;.6806,1.0901,-.6306;.0739,2.1236,-1.6175; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.8719377131 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 3.517e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1968,2.5378,1.388;-.8317,2.2314,.5273;-.4748,3.0272,1.8014;1.4064,-.5249,.4564;-1.2151,.2039,2.7841;-1.2234,1.0551,2.2879;-.9802,-1.0957,-1.6216;-.8462,-.1371,-1.4965;-2.135,-.0969,2.7688;-1.8162,-1.1859,-2.0969;1.9894,.0373,-.0907;2.0731,-.4701,-.9142;1.6588,-1.6987,-2.4055;.7056,-1.5584,-2.26;1.8544,-2.5018,-1.9101;.0572,-1.5612,1.1368;-.4094,-.9352,1.7379;-.4459,-1.5457,.3138;-.1671,1.4979,-.9253;.6806,1.0901,-.6306;.0739,2.1236,-1.6175; 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 1536 GEPOL Volume 827.5310 GEPOL Surface-area 676.4767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00550696 382.87193771 -916.87744468 -1498.59282621 581.71538153 -0.06492141 -1064.63666380 530.63115683 2.00635913 35.000010939573 35.000010939573 70.000021879146 -35.071737961635 -3.123200978247 -38.194938939882 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4650 -530.3242 -530.1019 -530.0257 -530.0119 -529.8964 -529.7518 -30.5817 -30.2255 -30.1172 -29.9955 -29.8755 -29.6366 -29.4240 -16.3942 -16.0357 -15.8604 -15.7698 -15.7071 -15.6236 -15.5736 -13.0188 -12.9019 -12.5529 -12.3019 -12.1279 -11.9220 -11.5987 -10.2805 -10.1839 -9.9906 -9.9520 -9.8945 -9.8558 -9.6875 2.9053 4.0764 4.5954 4.8991 5.2672 6.0214 6.7723 7.6562 7.9079 8.4815 8.7827 8.8890 9.4162 9.7969 22.4655 23.0408 23.3327 23.5849 23.8445 23.9723 24.4381 25.3676 25.5408 26.0051 26.2550 26.5221 26.8964 27.2303 27.4764 27.8711 28.2709 28.7156 28.9338 29.4939 30.3068 30.6804 31.1334 31.6947 31.9521 32.0676 32.7914 33.2200 33.7326 33.8616 34.0837 35.9165 37.3759 38.3372 39.5569 46.3463 47.3784 48.0260 48.1413 48.2863 48.2893 48.4106 48.5088 48.6024 48.7036 48.7108 48.7670 48.8602 48.9455 49.0047 49.2109 49.3989 49.4742 49.5680 49.8278 51.0595 51.8626 52.6194 53.3984 53.8641 54.3668 54.8861 55.6885 67.4763 67.9053 68.1812 68.6416 68.8047 69.1437 70.3930 72.9645 73.6133 73.6827 74.1691 74.4919 74.8347 75.4865 686.6528 688.5296 691.5885 692.4210 694.5681 695.1017 696.1783 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912202 0.465367 0.459668 0.445702 -0.917314 0.458085 -0.893772 0.464181 0.457159 0.469310 -0.932531 0.441584 -0.911934 0.453209 0.455763 -0.942367 0.452410 0.441243 -0.890528 0.464779 0.472188 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9122 0.5346 0.5403 0.5543 8.9173 0.5419 8.8938 0.5358 0.5428 0.5307 8.9325 0.5584 8.9119 0.5468 0.5442 8.9424 0.5476 0.5588 8.8905 0.5352 0.5278 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4654 0.4597 0.4457 -0.9173 0.4581 -0.8938 0.4642 0.4572 0.4693 -0.9325 0.4416 -0.9119 0.4532 0.4558 -0.9424 0.4524 0.4412 -0.8905 0.4648 0.4722 1.6325 0.8063 0.7730 0.8289 1.6212 0.8178 1.6755 0.8019 0.7750 0.7657 1.6080 0.8269 1.6152 0.8172 0.7770 1.5886 0.8240 0.8202 1.6982 0.8095 0.7622 1.6325 0.8063 0.7730 0.8289 1.6212 0.8178 1.6755 0.8019 0.7750 0.7657 1.6080 0.8269 1.6152 0.8172 0.7770 1.5886 0.8240 0.8202 1.6982 0.8095 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6670 0.7739 0.1617 0.1385 0.6828 0.1481 0.6561 0.7761 0.1577 0.6774 0.7634 0.1201 0.1216 0.7122 0.1685 0.1166 0.6958 0.7784 0.6673 0.7318 0.6381 0.7611 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007239809 -533.955696015027 -1.39905 -0.21983 -1.61887 0.60666 0.24299 0.84966 -1.30154 -0.22042 -1.52195 2.37887 6.04661 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1952,2.535,1.3845;-.8302,2.2276,.5273;-.4761,3.0286,1.7916;1.4043,-.5267,.4572;-1.2178,.2038,2.785;-1.2266,1.0542,2.2888;-.9815,-1.0967,-1.6201;-.8488,-.1397,-1.4838;-2.1336,-.0926,2.7727;-1.8084,-1.181,-2.1052;1.984,.0381,-.0943;2.0692,-.4764,-.9147;1.6585,-1.6894,-2.4066;.7062,-1.552,-2.2533;1.8563,-2.4992,-1.9258;.0592,-1.5596,1.1435;-.4091,-.9288,1.7344;-.4446,-1.5485,.3183;-.1663,1.4967,-.9236;.6775,1.0825,-.6249;.0807,2.1168,-1.6176; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.1839859111 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 3.493e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1952,2.535,1.3845;-.8302,2.2276,.5273;-.4761,3.0286,1.7916;1.4043,-.5267,.4572;-1.2178,.2038,2.785;-1.2266,1.0542,2.2888;-.9815,-1.0967,-1.6201;-.8488,-.1397,-1.4838;-2.1336,-.0926,2.7727;-1.8084,-1.181,-2.1052;1.984,.0381,-.0943;2.0692,-.4764,-.9147;1.6585,-1.6894,-2.4066;.7062,-1.552,-2.2533;1.8563,-2.4992,-1.9258;.0592,-1.5596,1.1435;-.4091,-.9288,1.7344;-.4446,-1.5485,.3183;-.1663,1.4967,-.9236;.6775,1.0825,-.6249;.0807,2.1168,-1.6176; 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 1534 GEPOL Volume 826.8159 GEPOL Surface-area 675.3278 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00576175 383.18398591 -917.18974766 -1499.17895564 581.98920798 -0.06472954 -1064.66079501 530.65503326 2.00631433 35.000001421170 35.000001421170 70.000002842339 -35.075239842486 -3.123664721659 -38.198904564145 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4499 -530.3068 -530.0748 -530.0230 -529.9838 -529.9088 -529.7687 -30.5879 -30.2469 -30.1324 -30.0038 -29.8927 -29.6479 -29.4343 -16.4085 -16.0487 -15.8718 -15.7896 -15.7156 -15.6211 -15.5506 -13.0286 -12.9142 -12.5610 -12.3053 -12.1404 -11.9292 -11.6071 -10.2799 -10.1809 -9.9933 -9.9554 -9.8965 -9.8573 -9.6934 2.9169 4.1019 4.6234 4.9165 5.2961 6.0263 6.7875 7.6846 7.9294 8.5075 8.7798 8.9178 9.4654 9.8206 22.4523 23.0447 23.3239 23.5822 23.8443 23.9684 24.4382 25.4121 25.5294 26.0240 26.2654 26.5389 26.9271 27.2667 27.5116 27.8754 28.2922 28.7406 28.9486 29.5024 30.3386 30.7072 31.1677 31.7418 31.9913 32.1185 32.8144 33.2633 33.7738 33.8749 34.0919 35.9385 37.3906 38.3146 39.5870 46.3607 47.3898 48.0250 48.1437 48.2690 48.2840 48.4035 48.4996 48.5920 48.6871 48.7045 48.7560 48.8576 48.9407 49.0104 49.2139 49.3891 49.4637 49.5549 49.8186 51.0625 51.8902 52.6188 53.4013 53.8727 54.3447 54.9155 55.6802 67.5473 67.9626 68.2748 68.7666 68.9058 69.2520 70.4170 73.1066 73.6988 73.7257 74.1607 74.6247 74.9271 75.4806 686.6814 688.5902 691.6177 692.4718 694.6360 695.1515 696.2238 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912205 0.465404 0.459380 0.445849 -0.917120 0.458040 -0.893839 0.463989 0.457040 0.469195 -0.932897 0.441862 -0.911623 0.453236 0.455896 -0.941521 0.452579 0.441316 -0.891581 0.465049 0.471953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9122 0.5346 0.5406 0.5542 8.9171 0.5420 8.8938 0.5360 0.5430 0.5308 8.9329 0.5581 8.9116 0.5468 0.5441 8.9415 0.5474 0.5587 8.8916 0.5350 0.5280 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4654 0.4594 0.4458 -0.9171 0.4580 -0.8938 0.4640 0.4570 0.4692 -0.9329 0.4419 -0.9116 0.4532 0.4559 -0.9415 0.4526 0.4413 -0.8916 0.4650 0.4720 1.6324 0.8065 0.7732 0.8284 1.6214 0.8179 1.6752 0.8023 0.7750 0.7657 1.6085 0.8268 1.6163 0.8173 0.7768 1.5899 0.8240 0.8197 1.6969 0.8094 0.7624 1.6324 0.8065 0.7732 0.8284 1.6214 0.8179 1.6752 0.8023 0.7750 0.7657 1.6085 0.8268 1.6163 0.8173 0.7768 1.5899 0.8240 0.8197 1.6969 0.8094 0.7624 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6670 0.7743 0.1614 0.1388 0.6820 0.1485 0.6567 0.7762 0.1575 0.6773 0.7636 0.1208 0.1221 0.7106 0.1706 0.1182 0.6951 0.7784 0.6674 0.7325 0.6358 0.7613 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007251834 -533.955856750638 -1.38592 -0.21612 -1.60204 0.59041 0.23397 0.82438 -1.30839 -0.21910 -1.52749 2.36207 6.00389 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1954,2.5339,1.3805;-.832,2.2232,.5251;-.4765,3.031,1.7813;1.4005,-.5297,.4584;-1.2205,.2055,2.7865;-1.2285,1.0556,2.2906;-.9829,-1.0978,-1.6144;-.8469,-.1415,-1.4781;-2.1351,-.0883,2.7762;-1.7997,-1.1778,-2.1152;1.9788,.0365,-.0951;2.0604,-.4801,-.9158;1.6576,-1.6743,-2.4064;.7047,-1.543,-2.2495;1.8576,-2.4946,-1.945;.063,-1.5588,1.1489;-.4048,-.9274,1.7382;-.4476,-1.5501,.3268;-.1622,1.4915,-.92;.6805,1.0721,-.6221;.0866,2.1065,-1.6176; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.5721234567 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 3.478e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1954,2.5339,1.3805;-.832,2.2232,.5251;-.4765,3.031,1.7813;1.4005,-.5297,.4584;-1.2205,.2055,2.7865;-1.2285,1.0556,2.2906;-.9829,-1.0978,-1.6144;-.8469,-.1415,-1.4781;-2.1351,-.0883,2.7762;-1.7997,-1.1778,-2.1152;1.9788,.0365,-.0951;2.0604,-.4801,-.9158;1.6576,-1.6743,-2.4064;.7047,-1.543,-2.2495;1.8576,-2.4946,-1.945;.063,-1.5588,1.1489;-.4048,-.9274,1.7382;-.4476,-1.5501,.3268;-.1622,1.4915,-.92;.6805,1.0721,-.6221;.0866,2.1065,-1.6176; 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 1531 GEPOL Volume 826.0869 GEPOL Surface-area 674.0146 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00603975 383.57212346 -917.57816321 -1499.95607596 582.37791276 -0.06452163 -1064.67412716 530.66808741 2.00629009 34.999992846134 34.999992846134 69.999985692267 -35.076848608715 -3.124054484329 -38.200903093044 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4366 -530.3071 -530.0709 -530.0313 -529.9807 -529.9072 -529.7817 -30.5897 -30.2564 -30.1359 -30.0087 -29.9020 -29.6491 -29.4394 -16.4116 -16.0499 -15.8763 -15.8012 -15.7200 -15.6153 -15.5358 -13.0354 -12.9249 -12.5656 -12.3117 -12.1491 -11.9373 -11.6112 -10.2731 -10.1799 -9.9955 -9.9551 -9.8989 -9.8594 -9.6979 2.9273 4.1132 4.6373 4.9221 5.3079 6.0290 6.8070 7.7001 7.9425 8.5196 8.7911 8.9559 9.5042 9.8235 22.4266 23.0334 23.3085 23.5781 23.8409 23.9613 24.4276 25.4273 25.5123 26.0240 26.2602 26.5489 26.9398 27.2782 27.5230 27.8750 28.3251 28.7503 28.9837 29.5043 30.3791 30.7520 31.1959 31.7549 32.0362 32.1473 32.8300 33.2937 33.8086 33.8678 34.1231 35.9373 37.4064 38.3132 39.5802 46.3707 47.4012 48.0289 48.1510 48.2629 48.2816 48.3969 48.4952 48.5865 48.6758 48.7029 48.7475 48.8550 48.9392 49.0080 49.2100 49.3861 49.4584 49.5365 49.8130 51.0906 51.9169 52.6074 53.4000 53.8783 54.3098 54.9190 55.6597 67.5824 68.0166 68.3263 68.8051 68.9672 69.3131 70.4450 73.1774 73.7204 73.7621 74.2269 74.6964 74.9850 75.4677 686.6917 688.6205 691.6586 692.5174 694.6664 695.1715 696.3060 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912552 0.465543 0.459264 0.446058 -0.917287 0.458042 -0.894234 0.463983 0.457104 0.469185 -0.933678 0.442210 -0.911229 0.453326 0.456185 -0.940494 0.452788 0.441574 -0.892680 0.465271 0.471619 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9126 0.5345 0.5407 0.5539 8.9173 0.5420 8.8942 0.5360 0.5429 0.5308 8.9337 0.5578 8.9112 0.5467 0.5438 8.9405 0.5472 0.5584 8.8927 0.5347 0.5284 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9126 0.4655 0.4593 0.4461 -0.9173 0.4580 -0.8942 0.4640 0.4571 0.4692 -0.9337 0.4422 -0.9112 0.4533 0.4562 -0.9405 0.4528 0.4416 -0.8927 0.4653 0.4716 1.6319 0.8065 0.7733 0.8282 1.6211 0.8179 1.6747 0.8024 0.7749 0.7657 1.6087 0.8269 1.6177 0.8173 0.7765 1.5917 0.8237 0.8191 1.6955 0.8094 0.7627 1.6319 0.8065 0.7733 0.8282 1.6211 0.8179 1.6747 0.8024 0.7749 0.7657 1.6087 0.8269 1.6177 0.8173 0.7765 1.5917 0.8237 0.8191 1.6955 0.8094 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 0.6669 0.7744 0.1610 0.1390 0.6808 0.1494 0.6571 0.7762 0.1570 0.6766 0.7636 0.1218 0.1229 0.7083 0.1735 0.1205 0.6941 0.7782 0.6678 0.7330 0.6328 0.7615 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007264743 -533.955921799874 -1.37993 -0.21147 -1.59139 0.56831 0.22235 0.79066 -1.33739 -0.21831 -1.55571 2.36176 6.00311 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1976,2.5335,1.3715;-.8331,2.2159,.5194;-.4799,3.0376,1.7651;1.3944,-.5376,.4609;-1.2233,.2121,2.7916;-1.2312,1.0593,2.2919;-.9853,-1.1007,-1.6075;-.8467,-.1456,-1.463;-2.1375,-.081,2.7849;-1.7843,-1.1718,-2.1386;1.9688,.0311,-.0968;2.0476,-.49,-.9168;1.6547,-1.6435,-2.4078;.7003,-1.5259,-2.2453;1.8609,-2.4827,-1.9817;.0696,-1.5578,1.1621;-.4009,-.9248,1.7468;-.4483,-1.5572,.344;-.155,1.4799,-.9157;.6858,1.0556,-.6125;.0987,2.0864,-1.6189; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.1298031809 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 3.451e-02 Time for diagonalization 0.005 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 0.015 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1976,2.5335,1.3715;-.8331,2.2159,.5194;-.4799,3.0376,1.7651;1.3944,-.5376,.4609;-1.2233,.2121,2.7916;-1.2312,1.0593,2.2919;-.9853,-1.1007,-1.6075;-.8467,-.1456,-1.463;-2.1375,-.081,2.7849;-1.7843,-1.1718,-2.1386;1.9688,.0311,-.0968;2.0476,-.49,-.9168;1.6547,-1.6435,-2.4078;.7003,-1.5259,-2.2453;1.8609,-2.4827,-1.9817;.0696,-1.5578,1.1621;-.4009,-.9248,1.7468;-.4483,-1.5572,.344;-.155,1.4799,-.9157;.6858,1.0556,-.6125;.0987,2.0864,-1.6189; 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 1528 GEPOL Volume 824.9631 GEPOL Surface-area 671.9680 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00647016 384.12980318 -918.13627335 -1501.08833450 582.95206115 -0.06421215 -1064.67768500 530.67121483 2.00628498 34.999978263375 34.999978263375 69.999956526749 -35.077110724544 -3.124537781442 -38.201648505985 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4153 -530.3091 -530.0676 -530.0474 -529.9824 -529.9001 -529.8079 -30.5855 -30.2557 -30.1303 -30.0099 -29.9073 -29.6417 -29.4422 -16.4053 -16.0445 -15.8695 -15.8076 -15.7241 -15.6064 -15.5170 -13.0470 -12.9307 -12.5693 -12.3184 -12.1585 -11.9474 -11.6143 -10.2658 -10.1684 -9.9952 -9.9551 -9.8998 -9.8598 -9.7042 2.9385 4.1195 4.6492 4.9178 5.3139 6.0230 6.8371 7.7260 7.9489 8.5360 8.8113 9.0206 9.5581 9.8153 22.3875 23.0086 23.2918 23.5661 23.8291 23.9510 24.4064 25.4389 25.4815 26.0211 26.2451 26.5512 26.9474 27.2858 27.5257 27.8659 28.3612 28.7521 29.0378 29.4967 30.4447 30.8345 31.2430 31.7591 32.1028 32.1764 32.8450 33.3358 33.8187 33.8570 34.1830 35.9277 37.4319 38.3110 39.5705 46.3879 47.4085 48.0411 48.1632 48.2609 48.2865 48.3960 48.4861 48.5841 48.6673 48.7084 48.7421 48.8521 48.9433 49.0079 49.2065 49.3845 49.4504 49.5065 49.8057 51.1392 51.9479 52.5628 53.4018 53.8689 54.2497 54.9172 55.6157 67.6232 68.0798 68.3899 68.8433 69.0366 69.3650 70.4925 73.2418 73.7097 73.8817 74.3373 74.7515 75.0270 75.4159 686.7055 688.6457 691.7181 692.6026 694.7022 695.1961 696.4530 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.913081 0.465664 0.459054 0.446469 -0.917418 0.458025 -0.895243 0.464016 0.457170 0.469072 -0.935142 0.442941 -0.910718 0.453506 0.456634 -0.938583 0.453049 0.442058 -0.894368 0.465774 0.471120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9131 0.5343 0.5409 0.5535 8.9174 0.5420 8.8952 0.5360 0.5428 0.5309 8.9351 0.5571 8.9107 0.5465 0.5434 8.9386 0.5470 0.5579 8.8944 0.5342 0.5289 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9131 0.4657 0.4591 0.4465 -0.9174 0.4580 -0.8952 0.4640 0.4572 0.4691 -0.9351 0.4429 -0.9107 0.4535 0.4566 -0.9386 0.4530 0.4421 -0.8944 0.4658 0.4711 1.6312 0.8065 0.7735 0.8277 1.6208 0.8179 1.6731 0.8027 0.7749 0.7658 1.6088 0.8269 1.6200 0.8174 0.7761 1.5947 0.8234 0.8178 1.6937 0.8090 0.7632 1.6312 0.8065 0.7735 0.8277 1.6208 0.8179 1.6731 0.8027 0.7749 0.7658 1.6088 0.8269 1.6200 0.8174 0.7761 1.5947 0.8234 0.8178 1.6937 0.8090 0.7632 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6663 0.7747 0.1606 0.1395 0.6790 0.1508 0.6576 0.7762 0.1565 0.6751 0.7638 0.1239 0.1246 0.7041 0.1783 0.1248 0.6918 0.7778 0.6681 0.7344 0.6277 0.7618 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007283630 -533.955984842206 -1.36356 -0.20243 -1.56598 0.52360 0.20400 0.72761 -1.38052 -0.21666 -1.59719 2.35217 5.97875 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1997,2.534,1.3671;-.8323,2.2143,.5163;-.4832,3.0398,1.7617;1.3926,-.542,.4627;-1.223,.2156,2.7938;-1.2312,1.0618,2.2923;-.985,-1.1014,-1.6089;-.8446,-.1465,-1.4632;-2.138,-.0785,2.7878;-1.781,-1.17,-2.1442;1.9677,.0259,-.0948;2.0425,-.4921,-.9175;1.653,-1.6345,-2.4122;.6985,-1.5175,-2.249;1.8605,-2.4727,-1.988;.0706,-1.5592,1.1685;-.399,-.9252,1.7536;-.4484,-1.5603,.3519;-.1521,1.4739,-.9137;.6895,1.0483,-.6121;.1005,2.079,-1.6185; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.1926669830 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 3.448e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1997,2.534,1.3671;-.8323,2.2143,.5163;-.4832,3.0398,1.7617;1.3926,-.542,.4627;-1.223,.2156,2.7938;-1.2312,1.0618,2.2923;-.985,-1.1014,-1.6089;-.8446,-.1465,-1.4632;-2.138,-.0785,2.7878;-1.781,-1.17,-2.1442;1.9677,.0259,-.0948;2.0425,-.4921,-.9175;1.653,-1.6345,-2.4122;.6985,-1.5175,-2.249;1.8605,-2.4727,-1.988;.0706,-1.5592,1.1685;-.399,-.9252,1.7536;-.4484,-1.5603,.3519;-.1521,1.4739,-.9137;.6895,1.0483,-.6121;.1005,2.079,-1.6185; 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 1527 GEPOL Volume 824.7709 GEPOL Surface-area 671.7006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00654396 384.19266698 -918.19921094 -1501.20622288 583.00701194 -0.06423625 -1064.67474744 530.66820348 2.00629082 34.999975258618 34.999975258618 69.999950517236 -35.076838032395 -3.124610117438 -38.201448149833 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4096 -530.2996 -530.0672 -530.0451 -529.9891 -529.8949 -529.8162 -30.5840 -30.2517 -30.1260 -30.0110 -29.9105 -29.6365 -29.4442 -16.4022 -16.0399 -15.8656 -15.8027 -15.7328 -15.6099 -15.5237 -13.0454 -12.9279 -12.5722 -12.3181 -12.1565 -11.9484 -11.6145 -10.2605 -10.1643 -9.9923 -9.9552 -9.9009 -9.8607 -9.7089 2.9403 4.1200 4.6477 4.9259 5.3122 6.0213 6.8396 7.7349 7.9496 8.5408 8.8156 9.0332 9.5642 9.8067 22.3799 23.0075 23.2928 23.5679 23.8320 23.9519 24.4021 25.4343 25.4770 26.0171 26.2462 26.5494 26.9423 27.2816 27.5218 27.8564 28.3597 28.7401 29.0335 29.4904 30.4653 30.8562 31.2520 31.7510 32.1188 32.1852 32.8486 33.3375 33.8284 33.8539 34.2010 35.9230 37.4436 38.3307 39.5715 46.3963 47.4154 48.0427 48.1681 48.2631 48.2899 48.3965 48.4842 48.5865 48.6717 48.7131 48.7448 48.8520 48.9419 49.0044 49.1976 49.3892 49.4575 49.5113 49.7956 51.1405 51.9414 52.5288 53.3973 53.8668 54.2304 54.8987 55.6084 67.6565 68.1050 68.4206 68.8363 69.0495 69.3559 70.4907 73.2637 73.7434 73.8860 74.3684 74.7386 75.0322 75.4060 686.7139 688.6400 691.7311 692.6429 694.7039 695.1909 696.4903 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.913228 0.465709 0.458957 0.446580 -0.917408 0.457946 -0.895562 0.464037 0.457252 0.468826 -0.935300 0.443044 -0.910787 0.453523 0.456660 -0.937948 0.453206 0.442082 -0.894453 0.465839 0.471023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9132 0.5343 0.5410 0.5534 8.9174 0.5421 8.8956 0.5360 0.5427 0.5312 8.9353 0.5570 8.9108 0.5465 0.5433 8.9379 0.5468 0.5579 8.8945 0.5342 0.5290 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9132 0.4657 0.4590 0.4466 -0.9174 0.4579 -0.8956 0.4640 0.4573 0.4688 -0.9353 0.4430 -0.9108 0.4535 0.4567 -0.9379 0.4532 0.4421 -0.8945 0.4658 0.4710 1.6310 0.8064 0.7735 0.8276 1.6208 0.8180 1.6724 0.8027 0.7748 0.7660 1.6089 0.8270 1.6203 0.8176 0.7760 1.5956 0.8232 0.8174 1.6938 0.8090 0.7633 1.6310 0.8064 0.7735 0.8276 1.6208 0.8180 1.6724 0.8027 0.7748 0.7660 1.6089 0.8270 1.6203 0.8176 0.7760 1.5956 0.8232 0.8174 1.6938 0.8090 0.7633 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6660 0.7748 0.1606 0.1398 0.6787 0.1510 0.6576 0.7761 0.1564 0.6745 0.7640 0.1249 0.1253 0.7030 0.1795 0.1258 0.6910 0.7777 0.6679 0.7353 0.6264 0.7619 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007286302 -533.956008604865 -1.36230 -0.20056 -1.56286 0.52450 0.20117 0.72567 -1.38708 -0.21358 -1.60066 2.35186 5.97795 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2093,2.5361,1.3453;-.8327,2.2057,.4996;-.4972,3.0512,1.7395;1.388,-.5644,.4745;-1.2215,.2337,2.8054;-1.2316,1.0742,2.2935;-.9861,-1.1057,-1.6141;-.8381,-.152,-1.4573;-2.1385,-.0644,2.8033;-1.761,-1.1589,-2.1825;1.9589,.0045,-.0863;2.0267,-.5074,-.9153;1.6445,-1.578,-2.4244;.6863,-1.4808,-2.2609;1.8611,-2.4343,-2.0439;.0762,-1.5636,1.2027;-.3917,-.9242,1.7857;-.45,-1.5803,.3935;-.1411,1.4452,-.9054;.7015,1.0152,-.6011;.1132,2.0407,-1.6181; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.6275677121 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 3.411e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2093,2.5361,1.3453;-.8327,2.2057,.4996;-.4972,3.0512,1.7395;1.388,-.5644,.4745;-1.2215,.2337,2.8054;-1.2316,1.0742,2.2935;-.9861,-1.1057,-1.6141;-.8381,-.152,-1.4573;-2.1385,-.0644,2.8033;-1.761,-1.1589,-2.1825;1.9589,.0045,-.0863;2.0267,-.5074,-.9153;1.6445,-1.578,-2.4244;.6863,-1.4808,-2.2609;1.8611,-2.4343,-2.0439;.0762,-1.5636,1.2027;-.3917,-.9242,1.7857;-.45,-1.5803,.3935;-.1411,1.4452,-.9054;.7015,1.0152,-.6011;.1132,2.0407,-1.6181; 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 1528 GEPOL Volume 823.5325 GEPOL Surface-area 670.1092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00687719 384.62756771 -918.63444491 -1502.09686808 583.46242317 -0.06397669 -1064.65287641 530.64599922 2.00633356 34.999971322313 34.999971322313 69.999942644626 -35.074481416880 -3.125007085011 -38.199488501891 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3967 -530.2621 -530.0496 -530.0431 -529.9941 -529.8870 -529.8514 -30.5771 -30.2267 -30.1077 -30.0026 -29.9030 -29.6103 -29.4447 -16.3810 -16.0193 -15.8447 -15.7854 -15.7443 -15.6120 -15.5481 -13.0472 -12.9141 -12.5706 -12.3230 -12.1486 -11.9527 -11.6073 -10.2398 -10.1378 -9.9790 -9.9498 -9.8967 -9.8625 -9.7192 2.9496 4.1188 4.6441 4.9336 5.3065 5.9874 6.8599 7.7806 7.9462 8.5588 8.8384 9.1136 9.6036 9.7791 22.3389 22.9592 23.2907 23.5589 23.8345 23.9503 24.3742 25.4163 25.4430 25.9931 26.2228 26.5368 26.9108 27.2733 27.4982 27.8172 28.3469 28.6968 29.0568 29.4658 30.5677 30.9238 31.3435 31.7351 32.1891 32.2244 32.8721 33.3519 33.7622 33.8507 34.3039 35.9051 37.4727 38.3480 39.5485 46.4403 47.4328 48.0640 48.1918 48.2733 48.3134 48.4002 48.4754 48.5973 48.6852 48.7316 48.7585 48.8476 48.9575 49.0045 49.1687 49.4020 49.4748 49.4912 49.7776 51.1944 51.9201 52.3482 53.3752 53.8492 54.1393 54.8122 55.5370 67.7208 68.1805 68.5276 68.8305 69.1266 69.3326 70.5296 73.3350 73.7918 73.9835 74.4697 74.7253 75.1027 75.3766 686.7485 688.6257 691.7812 692.8264 694.7135 695.1931 696.6806 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.913710 0.465801 0.458453 0.447437 -0.916961 0.457574 -0.897407 0.464139 0.457247 0.467750 -0.937412 0.444268 -0.910851 0.453605 0.457068 -0.934779 0.453882 0.442356 -0.895669 0.466483 0.470727 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9137 0.5342 0.5415 0.5526 8.9170 0.5424 8.8974 0.5359 0.5428 0.5323 8.9374 0.5557 8.9109 0.5464 0.5429 8.9348 0.5461 0.5576 8.8957 0.5335 0.5293 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9137 0.4658 0.4585 0.4474 -0.9170 0.4576 -0.8974 0.4641 0.4572 0.4677 -0.9374 0.4443 -0.9109 0.4536 0.4571 -0.9348 0.4539 0.4424 -0.8957 0.4665 0.4707 1.6304 0.8062 0.7740 0.8269 1.6212 0.8185 1.6686 0.8030 0.7749 0.7670 1.6083 0.8270 1.6223 0.8183 0.7756 1.5995 0.8224 0.8152 1.6933 0.8084 0.7635 1.6304 0.8062 0.7740 0.8269 1.6212 0.8185 1.6686 0.8030 0.7749 0.7670 1.6083 0.8270 1.6223 0.8183 0.7756 1.5995 0.8224 0.8152 1.6933 0.8084 0.7635 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6647 0.7751 0.1607 0.1408 0.6771 0.1518 0.6579 0.7761 0.1564 0.6715 0.7651 0.1300 0.1286 0.6968 0.1855 0.1318 0.6866 0.7772 0.6672 0.7402 0.6199 0.7619 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007297439 -533.956030242216 -1.33762 -0.18918 -1.52681 0.47944 0.18390 0.66334 -1.44490 -0.20438 -1.64927 2.34334 5.95631 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.21,2.5361,1.3449;-.8317,2.2062,.5003;-.4992,3.0507,1.7411;1.3911,-.5632,.476;-1.2195,.2351,2.8056;-1.2319,1.0737,2.2906;-.986,-1.1056,-1.6202;-.8398,-.1529,-1.4557;-2.135,-.0649,2.8034;-1.7628,-1.157,-2.185;1.9625,.004,-.0853;2.0287,-.507,-.9145;1.6449,-1.5803,-2.4247;.6867,-1.4834,-2.2619;1.8613,-2.4375,-2.0459;.075,-1.5625,1.2048;-.3933,-.922,1.7858;-.4515,-1.584,.3956;-.1431,1.4462,-.9058;.6987,1.0193,-.597;.1125,2.0414,-1.6183; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.4629652987 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 3.425e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.21,2.5361,1.3449;-.8317,2.2062,.5003;-.4992,3.0507,1.7411;1.3911,-.5632,.476;-1.2195,.2351,2.8056;-1.2319,1.0737,2.2906;-.986,-1.1056,-1.6202;-.8398,-.1529,-1.4557;-2.135,-.0649,2.8034;-1.7628,-1.157,-2.185;1.9625,.004,-.0853;2.0287,-.507,-.9145;1.6449,-1.5803,-2.4247;.6867,-1.4834,-2.2619;1.8613,-2.4375,-2.0459;.075,-1.5625,1.2048;-.3933,-.922,1.7858;-.4515,-1.584,.3956;-.1431,1.4462,-.9058;.6987,1.0193,-.597;.1125,2.0414,-1.6183; 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 1526 GEPOL Volume 823.7712 GEPOL Surface-area 670.4737 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00677905 384.46296530 -918.46974435 -1501.77285525 583.30311090 -0.06404040 -1064.66739725 530.66061820 2.00630565 34.999972085076 34.999972085076 69.999944170151 -35.075806010319 -3.124957905761 -38.200763916080 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4138 -530.2779 -530.0675 -530.0429 -530.0054 -529.8841 -529.8451 -30.5827 -30.2359 -30.1162 -30.0042 -29.9038 -29.6191 -29.4463 -16.3875 -16.0313 -15.8540 -15.7925 -15.7441 -15.6158 -15.5513 -13.0483 -12.9160 -12.5691 -12.3250 -12.1483 -11.9548 -11.6117 -10.2513 -10.1426 -9.9852 -9.9502 -9.9005 -9.8638 -9.7170 2.9452 4.1199 4.6430 4.9336 5.3064 5.9799 6.8452 7.7833 7.9430 8.5590 8.8322 9.1061 9.5889 9.7860 22.3529 22.9593 23.2941 23.5587 23.8357 23.9547 24.3830 25.4180 25.4477 26.0006 26.2242 26.5298 26.9101 27.2784 27.5008 27.8107 28.3165 28.6927 29.0470 29.4663 30.5530 30.9128 31.3236 31.7413 32.1701 32.2242 32.8651 33.3501 33.7410 33.8475 34.2807 35.9026 37.4639 38.3315 39.5490 46.4346 47.4260 48.0600 48.1840 48.2698 48.3086 48.3971 48.4750 48.5929 48.6807 48.7240 48.7579 48.8450 48.9549 49.0042 49.1660 49.3962 49.4745 49.4901 49.7836 51.1978 51.9130 52.3131 53.3886 53.8410 54.1513 54.8098 55.5298 67.7172 68.1905 68.5201 68.8502 69.1236 69.3125 70.5176 73.3328 73.8088 73.9929 74.4371 74.7415 75.0612 75.3859 686.7411 688.6108 691.7615 692.8108 694.7057 695.2026 696.6243 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914078 0.466066 0.458670 0.447329 -0.917213 0.457802 -0.898065 0.464304 0.457341 0.467840 -0.937378 0.444126 -0.911125 0.453719 0.457031 -0.934596 0.453943 0.442170 -0.895368 0.466429 0.471051 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9141 0.5339 0.5413 0.5527 8.9172 0.5422 8.8981 0.5357 0.5427 0.5322 8.9374 0.5559 8.9111 0.5463 0.5430 8.9346 0.5461 0.5578 8.8954 0.5336 0.5289 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9141 0.4661 0.4587 0.4473 -0.9172 0.4578 -0.8981 0.4643 0.4573 0.4678 -0.9374 0.4441 -0.9111 0.4537 0.4570 -0.9346 0.4539 0.4422 -0.8954 0.4664 0.4711 1.6300 0.8059 0.7738 0.8270 1.6211 0.8182 1.6675 0.8028 0.7748 0.7669 1.6080 0.8271 1.6218 0.8182 0.7756 1.5993 0.8224 0.8151 1.6938 0.8086 0.7632 1.6300 0.8059 0.7738 0.8270 1.6211 0.8182 1.6675 0.8028 0.7748 0.7669 1.6080 0.8271 1.6218 0.8182 0.7756 1.5993 0.8224 0.8151 1.6938 0.8086 0.7632 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6644 0.7749 0.1607 0.1408 0.6777 0.1512 0.6576 0.7760 0.1567 0.6716 0.7650 0.1300 0.1283 0.6973 0.1844 0.1314 0.6865 0.7773 0.6668 0.7410 0.6211 0.7616 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007291126 -533.956059453008 -1.34343 -0.19128 -1.53472 0.47744 0.18879 0.66623 -1.43504 -0.20407 -1.63912 2.34220 5.95341 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2152,2.5351,1.3385;-.8329,2.2026,.4979;-.5094,3.0554,1.7346;1.397,-.5688,.4846;-1.2138,.2428,2.8096;-1.2292,1.078,2.2894;-.9906,-1.1071,-1.6303;-.838,-.1571,-1.4555;-2.127,-.0583,2.8087;-1.7551,-1.1456,-2.2164;1.9677,-.0038,-.0793;2.0291,-.5122,-.9102;1.6418,-1.5667,-2.4295;.683,-1.4771,-2.2634;1.8621,-2.4344,-2.0739;.0741,-1.5629,1.2233;-.3922,-.9163,1.7985;-.4561,-1.5969,.4168;-.1447,1.4399,-.9018;.6959,1.0154,-.5901;.1112,2.0304,-1.6181; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 384.1990330008 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 3.424e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2152,2.5351,1.3385;-.8329,2.2026,.4979;-.5094,3.0554,1.7346;1.397,-.5688,.4846;-1.2138,.2428,2.8096;-1.2292,1.078,2.2894;-.9906,-1.1071,-1.6303;-.838,-.1571,-1.4555;-2.127,-.0583,2.8087;-1.7551,-1.1456,-2.2164;1.9677,-.0038,-.0793;2.0291,-.5122,-.9102;1.6418,-1.5667,-2.4295;.683,-1.4771,-2.2634;1.8621,-2.4344,-2.0739;.0741,-1.5629,1.2233;-.3922,-.9163,1.7985;-.4561,-1.5969,.4168;-.1447,1.4399,-.9018;.6959,1.0154,-.5901;.1112,2.0304,-1.6181; 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 1527 GEPOL Volume 824.0225 GEPOL Surface-area 671.1383 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00661154 384.19903300 -918.20564454 -1501.24924298 583.04359844 -0.06421652 -1064.66787188 530.66126033 2.00630412 34.999976836278 34.999976836278 69.999953672555 -35.076059427397 -3.124857133880 -38.200916561277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4220 -530.2773 -530.0567 -530.0444 -529.9983 -529.8764 -529.8470 -30.5860 -30.2355 -30.1243 -29.9933 -29.8954 -29.6232 -29.4472 -16.3770 -16.0374 -15.8636 -15.8001 -15.7422 -15.6139 -15.5576 -13.0418 -12.9151 -12.5544 -12.3284 -12.1424 -11.9595 -11.6144 -10.2548 -10.1357 -9.9846 -9.9473 -9.9006 -9.8639 -9.7156 2.9362 4.1236 4.6474 4.9194 5.3071 5.9512 6.8208 7.7935 7.9439 8.5660 8.8307 9.1190 9.5867 9.8113 22.3675 22.9394 23.2976 23.5684 23.8347 23.9650 24.3884 25.4252 25.4487 26.0054 26.2221 26.5239 26.8999 27.2963 27.4957 27.7859 28.2522 28.6794 29.0461 29.4744 30.5584 30.9054 31.3214 31.7748 32.1749 32.2415 32.8438 33.3420 33.6573 33.8582 34.2719 35.9133 37.4468 38.3249 39.5599 46.4421 47.4325 48.0588 48.1848 48.2706 48.3110 48.3955 48.4751 48.5920 48.6810 48.7194 48.7681 48.8448 48.9622 49.0128 49.1532 49.3936 49.4764 49.4911 49.7926 51.2178 51.8809 52.2109 53.4068 53.8351 54.1648 54.7609 55.5103 67.7276 68.2114 68.5058 68.8819 69.1483 69.3037 70.5074 73.3282 73.8096 73.9835 74.4245 74.7901 75.1121 75.4460 686.7419 688.6135 691.7431 692.8519 694.7242 695.2501 696.5773 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914174 0.466411 0.458626 0.447162 -0.917026 0.457851 -0.899143 0.464145 0.457380 0.467529 -0.937707 0.444168 -0.911614 0.453565 0.457014 -0.933779 0.454399 0.441858 -0.894376 0.466250 0.471457 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9142 0.5336 0.5414 0.5528 8.9170 0.5421 8.8991 0.5359 0.5426 0.5325 8.9377 0.5558 8.9116 0.5464 0.5430 8.9338 0.5456 0.5581 8.8944 0.5337 0.5285 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9142 0.4664 0.4586 0.4472 -0.9170 0.4579 -0.8991 0.4641 0.4574 0.4675 -0.9377 0.4442 -0.9116 0.4536 0.4570 -0.9338 0.4544 0.4419 -0.8944 0.4663 0.4715 1.6300 0.8056 0.7739 0.8270 1.6217 0.8182 1.6646 0.8031 0.7747 0.7672 1.6072 0.8273 1.6211 0.8186 0.7756 1.5995 0.8220 0.8140 1.6954 0.8089 0.7628 1.6300 0.8056 0.7739 0.8270 1.6217 0.8182 1.6646 0.8031 0.7747 0.7672 1.6072 0.8273 1.6211 0.8186 0.7756 1.5995 0.8220 0.8140 1.6954 0.8089 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6639 0.7750 0.1612 0.1409 0.6792 0.1496 0.6572 0.7760 0.1576 0.6716 0.7653 0.1315 0.1285 0.6969 0.1829 0.1318 0.6853 0.7774 0.6655 0.7446 0.6228 0.7613 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007278216 -533.956097170110 -1.33188 -0.19320 -1.52508 0.46644 0.19625 0.66269 -1.46354 -0.20070 -1.66424 2.35260 5.97983 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5725,.4896;-1.2094,.2466,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9701,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4374,-.8998;.6935,1.0147,-.5872;.1102,2.026,-1.6174; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.9264363455 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 3.427e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5725,.4896;-1.2094,.2466,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9701,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4374,-.8998;.6935,1.0147,-.5872;.1102,2.026,-1.6174; 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 1529 GEPOL Volume 824.2907 GEPOL Surface-area 671.8036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00640834 383.92643635 -917.93284469 -1500.70466610 582.77182141 -0.06420740 -1064.67809745 530.67168911 2.00628396 34.999980797798 34.999980797798 69.999961595597 -35.077442487696 -3.124810725183 -38.202253212879 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4358 -530.2550 -530.0597 -530.0326 -530.0034 -529.8742 -529.8474 -30.5932 -30.2409 -30.1325 -29.9947 -29.8954 -29.6281 -29.4525 -16.3792 -16.0454 -15.8729 -15.8065 -15.7431 -15.6196 -15.5591 -13.0439 -12.9159 -12.5532 -12.3300 -12.1421 -11.9558 -11.6143 -10.2621 -10.1300 -9.9876 -9.9479 -9.9007 -9.8648 -9.7155 2.9336 4.1275 4.6471 4.9255 5.3090 5.9326 6.8023 7.8044 7.9457 8.5737 8.8228 9.1210 9.5796 9.8237 22.3725 22.9223 23.2979 23.5712 23.8381 23.9783 24.3978 25.4221 25.4537 26.0112 26.2257 26.5154 26.9076 27.3049 27.5055 27.7751 28.1979 28.6708 29.0441 29.4660 30.5526 30.8972 31.3087 31.7860 32.1575 32.2620 32.8349 33.3325 33.6143 33.8655 34.2664 35.9163 37.4369 38.3015 39.5649 46.4454 47.4280 48.0560 48.1823 48.2693 48.3084 48.3903 48.4705 48.5872 48.6783 48.7141 48.7692 48.8450 48.9632 49.0170 49.1445 49.3892 49.4734 49.4889 49.7953 51.2136 51.8419 52.1722 53.4127 53.8358 54.1751 54.7379 55.5009 67.7401 68.2425 68.5210 68.8887 69.1383 69.3026 70.4981 73.3661 73.8434 73.9896 74.4102 74.7990 75.1438 75.4938 686.7554 688.5990 691.7115 692.8803 694.7161 695.2724 696.5261 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914169 0.466617 0.458731 0.447045 -0.917175 0.458090 -0.899373 0.463979 0.457492 0.467043 -0.937698 0.444137 -0.911889 0.453469 0.456856 -0.933171 0.454680 0.441496 -0.894148 0.466252 0.471738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9142 0.5334 0.5413 0.5530 8.9172 0.5419 8.8994 0.5360 0.5425 0.5330 8.9377 0.5559 8.9119 0.5465 0.5431 8.9332 0.5453 0.5585 8.8941 0.5337 0.5283 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9142 0.4666 0.4587 0.4470 -0.9172 0.4581 -0.8994 0.4640 0.4575 0.4670 -0.9377 0.4441 -0.9119 0.4535 0.4569 -0.9332 0.4547 0.4415 -0.8941 0.4663 0.4717 1.6302 0.8054 0.7738 0.8270 1.6217 0.8180 1.6631 0.8033 0.7746 0.7676 1.6068 0.8273 1.6206 0.8188 0.7757 1.5996 0.8218 0.8135 1.6957 0.8090 0.7626 1.6302 0.8054 0.7738 0.8270 1.6217 0.8180 1.6631 0.8033 0.7746 0.7676 1.6068 0.8273 1.6206 0.8188 0.7757 1.5996 0.8218 0.8135 1.6957 0.8090 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 0.6640 0.7749 0.1615 0.1407 0.6801 0.1487 0.6568 0.7759 0.1581 0.6722 0.7658 0.1321 0.1281 0.6973 0.1816 0.1314 0.6850 0.7776 0.6648 0.7469 0.6242 0.7611 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007264628 -533.956115892813 -1.33493 -0.19531 -1.53024 0.46748 0.20272 0.67020 -1.46597 -0.19707 -1.66304 2.35723 5.99160 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5725,.4896;-1.2094,.2466,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9701,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4374,-.8998;.6935,1.0147,-.5872;.1102,2.026,-1.6174; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.9264363455 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 3.427e-02 Time for diagonalization 0.005 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 0.017 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5725,.4896;-1.2094,.2466,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9701,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4374,-.8998;.6935,1.0147,-.5872;.1102,2.026,-1.6174; 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 1529 GEPOL Volume 824.2907 GEPOL Surface-area 671.8036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00638050 383.92643635 -917.93281685 -1500.70286827 582.77005142 -0.06420855 -1064.67605263 530.66967212 2.00628773 34.999980796978 34.999980796978 69.999961593956 -35.077388267052 -3.124808610881 -38.202196877933 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4269 -530.2558 -530.0568 -530.0324 -529.9996 -529.8721 -529.8474 -30.5910 -30.2399 -30.1308 -29.9937 -29.8946 -29.6268 -29.4516 -16.3775 -16.0440 -15.8719 -15.8056 -15.7425 -15.6189 -15.5582 -13.0424 -12.9151 -12.5527 -12.3288 -12.1415 -11.9551 -11.6137 -10.2597 -10.1295 -9.9866 -9.9472 -9.8997 -9.8642 -9.7152 2.9343 4.1279 4.6479 4.9262 5.3097 5.9334 6.8033 7.8052 7.9464 8.5745 8.8236 9.1221 9.5806 9.8240 22.3731 22.9231 23.2983 23.5718 23.8386 23.9791 24.3987 25.4227 25.4543 26.0117 26.2263 26.5162 26.9081 27.3054 27.5062 27.7756 28.1986 28.6715 29.0446 29.4665 30.5540 30.8986 31.3096 31.7869 32.1588 32.2633 32.8359 33.3340 33.6150 33.8664 34.2676 35.9173 37.4374 38.3022 39.5658 46.4464 47.4292 48.0572 48.1837 48.2701 48.3094 48.3916 48.4711 48.5881 48.6791 48.7148 48.7701 48.8454 48.9639 49.0178 49.1450 49.3898 49.4739 49.4896 49.7959 51.2141 51.8429 52.1731 53.4137 53.8369 54.1757 54.7390 55.5012 67.7408 68.2432 68.5222 68.8896 69.1393 69.3037 70.4991 73.3672 73.8441 73.9908 74.4114 74.7997 75.1447 75.4940 686.7575 688.6016 691.7130 692.8809 694.7191 695.2748 696.5290 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914141 0.466605 0.458724 0.447027 -0.917129 0.458066 -0.899411 0.463974 0.457484 0.467044 -0.937666 0.444108 -0.911908 0.453468 0.456848 -0.933147 0.454687 0.441457 -0.893987 0.466205 0.471689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9141 0.5334 0.5413 0.5530 8.9171 0.5419 8.8994 0.5360 0.5425 0.5330 8.9377 0.5559 8.9119 0.5465 0.5432 8.9331 0.5453 0.5585 8.8940 0.5338 0.5283 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9141 0.4666 0.4587 0.4470 -0.9171 0.4581 -0.8994 0.4640 0.4575 0.4670 -0.9377 0.4441 -0.9119 0.4535 0.4568 -0.9331 0.4547 0.4415 -0.8940 0.4662 0.4717 1.6302 0.8054 0.7738 0.8270 1.6218 0.8181 1.6630 0.8033 0.7746 0.7676 1.6068 0.8273 1.6205 0.8188 0.7758 1.5996 0.8218 0.8135 1.6959 0.8091 0.7626 1.6302 0.8054 0.7738 0.8270 1.6218 0.8181 1.6630 0.8033 0.7746 0.7676 1.6068 0.8273 1.6205 0.8188 0.7758 1.5996 0.8218 0.8135 1.6959 0.8091 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 0.6640 0.7749 0.1616 0.1407 0.6802 0.1486 0.6568 0.7759 0.1582 0.6722 0.7658 0.1321 0.1282 0.6974 0.1816 0.1314 0.6849 0.7776 0.6647 0.7470 0.6243 0.7611 0 1 0 2 0 5 1 18 3 10 3 15 4 5 4 8 4 16 6 7 6 9 6 13 7 18 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007264628 -533.956088054187 -1.33493 -0.19553 -1.53046 0.46748 0.20297 0.67046 -1.46597 -0.19682 -1.66279 2.35726 5.99169