Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0173,.0517;.9709,1.7387,.9742;1.124,1.4745,-.6882;2.2145,.5783,2.1547;3.3296,-.6128,1.6764;2.8204,-1.1808,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7002,-.0099;4.0683,-.2756,1.166;-2.4596,1.5365,.1335;1.4613,1.2029,2.2928;.7578,.679,2.6873;1.4683,-1.7122,-.068;.6226,-1.4585,.3494;1.3208,-2.5804,-.4502;1.6786,.5962,-1.689;.9728,.5114,-2.3758;1.7295,-.2825,-1.2727;-.5169,.2917,-3.208;-.9981,-.2867,-2.5971;-1.0252,1.1058,-3.2124;-1.8309,-.3859,.1203;-1.5754,-1.1364,-1.0446;-.8109,-.749,1.0604;-3.0712,-.6634,.6345; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.0851280903 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-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 0.012 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0173,.0517;.9709,1.7387,.9742;1.124,1.4745,-.6882;2.2145,.5783,2.1547;3.3296,-.6128,1.6764;2.8204,-1.1808,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7002,-.0099;4.0683,-.2756,1.166;-2.4596,1.5365,.1335;1.4613,1.2029,2.2928;.7578,.679,2.6873;1.4683,-1.7122,-.068;.6226,-1.4585,.3494;1.3208,-2.5804,-.4502;1.6786,.5962,-1.689;.9728,.5114,-2.3758;1.7295,-.2825,-1.2727;-.5169,.2917,-3.208;-.9981,-.2867,-2.5971;-1.0252,1.1058,-3.2124;-1.8309,-.3859,.1203;-1.5754,-1.1364,-1.0446;-.8109,-.749,1.0604;-3.0712,-.6634,.6345; -857.98245708 819.08512809 -1677.06758517 -2821.24891239 1144.18132722 -1710.77450331 852.79204623 2.00608637 50.999991122324 50.999991122324 101.999982244648 -54.239774498434 -4.638248075574 -58.878022574008 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.7991 -530.7122 -530.5745 -191.9890 -35.4925 -34.2498 -34.1169 -32.3173 -31.4826 -31.1621 -30.9021 -30.7002 -30.4959 -30.2447 -17.7405 -17.5792 -17.5252 -17.2831 -16.9228 -16.8204 -16.6648 -16.5871 -15.7603 -15.1347 -14.9838 -14.0365 -13.9559 -13.3181 -13.1983 -13.0471 -12.7223 -12.6228 -12.4776 -12.2954 -11.9586 -11.7882 -11.3775 -11.2509 -11.0709 -10.9154 -10.7402 -10.6342 -10.4082 -10.3296 2.0749 3.2165 3.4560 3.8848 4.2422 5.3220 6.0536 6.5301 6.7621 7.0199 7.6255 8.0597 8.2897 8.6046 8.8652 9.5387 9.7665 10.8324 12.4709 12.6201 14.4841 15.1428 19.9312 20.9069 21.6465 22.4479 22.9893 23.3761 23.7801 23.8761 24.4486 24.8068 24.9164 25.4435 25.8412 26.2247 26.5351 26.7420 26.8834 27.4080 27.9524 28.1520 28.6048 29.1399 29.9933 30.4165 30.4991 30.8025 31.2501 31.4120 31.9040 32.1613 32.3898 32.6570 32.8077 33.1291 33.6361 34.2663 34.3327 34.8360 35.2952 35.4365 35.6928 35.9914 36.4889 36.8601 37.0844 37.5404 37.8142 38.2292 38.8789 40.0958 41.0934 41.7251 44.9392 45.7306 46.0006 46.3661 46.7216 46.8994 47.2184 47.4084 47.4981 47.6243 47.6995 47.8121 47.8737 48.1284 48.2027 48.3338 48.4392 48.6699 48.8364 49.0248 49.2209 49.5998 49.8500 50.5854 50.9838 51.4104 51.7403 52.1216 52.6565 52.9550 53.3207 53.8201 54.6854 56.6821 61.6362 64.7622 66.1790 66.7779 67.0833 67.7933 68.2931 69.2399 69.4138 70.8323 72.4779 72.7357 73.6459 73.9543 74.2189 74.6358 74.7862 78.1814 79.0959 83.2037 87.7856 89.1592 89.4412 270.5112 688.0264 689.3097 691.4519 692.7303 694.5021 695.4192 698.0914 889.7775 891.3503 898.7635 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898425 0.493627 0.487435 0.467754 -0.855656 0.457306 -0.771436 0.506535 0.431487 0.452731 -0.870702 0.443644 -0.880126 0.486312 0.448181 -0.896927 0.466008 0.449412 -0.852113 0.467882 0.430532 0.735147 -0.407772 -0.430934 -0.359902 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8984 0.5064 0.5126 0.5322 8.8557 0.5427 8.7714 0.4935 0.5685 0.5473 8.8707 0.5564 8.8801 0.5137 0.5518 8.8969 0.5340 0.5506 8.8521 0.5321 0.5695 4.2649 9.4078 9.4309 9.3599 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 5.0000 9.0000 9.0000 9.0000 -0.8984 0.4936 0.4874 0.4678 -0.8557 0.4573 -0.7714 0.5065 0.4315 0.4527 -0.8707 0.4436 -0.8801 0.4863 0.4482 -0.8969 0.4660 0.4494 -0.8521 0.4679 0.4305 0.7351 -0.4078 -0.4309 -0.3599 1.6822 0.7847 0.7869 0.8072 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6966 0.7836 0.7832 1.6767 0.8095 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 1.6822 0.7847 0.7869 0.8072 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6966 0.7836 0.7832 1.6767 0.8095 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5471 0.5148 0.5439 0.2334 0.2711 0.1645 0.6416 0.6964 0.7950 0.1074 0.2165 0.7642 0.8340 0.7769 0.6521 0.7811 0.1109 0.1186 0.6472 0.7014 0.1619 0.7010 0.7946 0.8680 0.8004 1.0206 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010495913 -857.901555771364 18.07606 -17.05202 1.02405 5.95495 -5.77723 0.17771 -2.32429 2.13719 -0.18710 1.05606 2.68429 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0173,.0517;.9709,1.7387,.9742;1.124,1.4745,-.6882;2.2145,.5783,2.1547;3.3296,-.6128,1.6764;2.8204,-1.1808,1.0731;-1.6986,1.0475,-.1867;-.3661,1.7002,-.0099;4.0683,-.2756,1.166;-2.4596,1.5365,.1335;1.4613,1.2029,2.2928;.7578,.679,2.6873;1.4683,-1.7122,-.068;.6226,-1.4585,.3494;1.3208,-2.5804,-.4502;1.6786,.5962,-1.689;.9727,.5114,-2.3758;1.7295,-.2825,-1.2727;-.5169,.2917,-3.208;-.9981,-.2867,-2.5971;-1.0252,1.1058,-3.2124;-1.8309,-.3859,.1203;-1.5754,-1.1364,-1.0446;-.8109,-.749,1.0604;-3.0712,-.6634,.6345; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.0856433248 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-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 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0173,.0517;.9709,1.7387,.9742;1.124,1.4745,-.6882;2.2145,.5783,2.1547;3.3296,-.6128,1.6764;2.8204,-1.1808,1.0731;-1.6986,1.0475,-.1867;-.3661,1.7002,-.0099;4.0683,-.2756,1.166;-2.4596,1.5365,.1335;1.4613,1.2029,2.2928;.7578,.679,2.6873;1.4683,-1.7122,-.068;.6226,-1.4585,.3494;1.3208,-2.5804,-.4502;1.6786,.5962,-1.689;.9727,.5114,-2.3758;1.7295,-.2825,-1.2727;-.5169,.2917,-3.208;-.9981,-.2867,-2.5971;-1.0252,1.1058,-3.2124;-1.8309,-.3859,.1203;-1.5754,-1.1364,-1.0446;-.8109,-.749,1.0604;-3.0712,-.6634,.6345; -857.98246245 819.08564332 -1677.06810577 -2821.25006921 1144.18196344 -1710.77458778 852.79212534 2.00608629 50.999991110213 50.999991110213 101.999982220425 -54.239766358156 -4.638248172373 -58.878014530529 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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46.3660 46.7216 46.8993 47.2182 47.4081 47.4982 47.6244 47.6995 47.8122 47.8737 48.1285 48.2026 48.3338 48.4392 48.6700 48.8364 49.0249 49.2210 49.5999 49.8500 50.5855 50.9838 51.4104 51.7404 52.1216 52.6566 52.9550 53.3207 53.8200 54.6853 56.6822 61.6366 64.7621 66.1789 66.7780 67.0834 67.7934 68.2929 69.2397 69.4137 70.8324 72.4779 72.7359 73.6458 73.9545 74.2191 74.6360 74.7863 78.1825 79.0952 83.2040 87.7856 89.1592 89.4412 270.5113 688.0266 689.3095 691.4514 692.7303 694.5025 695.4194 698.0912 889.7774 891.3500 898.7633 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898430 0.493627 0.487437 0.467753 -0.855650 0.457305 -0.771428 0.506536 0.431485 0.452730 -0.870706 0.443642 -0.880134 0.486315 0.448184 -0.896922 0.466007 0.449414 -0.852115 0.467882 0.430532 0.735148 -0.407772 -0.430937 -0.359905 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8984 0.5064 0.5126 0.5322 8.8557 0.5427 8.7714 0.4935 0.5685 0.5473 8.8707 0.5564 8.8801 0.5137 0.5518 8.8969 0.5340 0.5506 8.8521 0.5321 0.5695 4.2649 9.4078 9.4309 9.3599 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 5.0000 9.0000 9.0000 9.0000 -0.8984 0.4936 0.4874 0.4678 -0.8557 0.4573 -0.7714 0.5065 0.4315 0.4527 -0.8707 0.4436 -0.8801 0.4863 0.4482 -0.8969 0.4660 0.4494 -0.8521 0.4679 0.4305 0.7351 -0.4078 -0.4309 -0.3599 1.6822 0.7847 0.7869 0.8072 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8095 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 1.6822 0.7847 0.7869 0.8072 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8095 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5471 0.5148 0.5439 0.2334 0.2711 0.1645 0.6416 0.6964 0.7951 0.1074 0.2165 0.7642 0.8340 0.7769 0.6521 0.7811 0.1109 0.1186 0.6472 0.7014 0.1619 0.7010 0.7946 0.8680 0.8003 1.0206 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010495915 -857.901560987636 18.07611 -17.05200 1.02412 5.95494 -5.77722 0.17772 -2.32431 2.13716 -0.18715 1.05614 2.68449 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6105,2.0174,.0517;.9708,1.7387,.9741;1.124,1.4746,-.6882;2.2145,.5782,2.1548;3.3292,-.613,1.6766;2.8205,-1.1804,1.0722;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0692,-.2765,1.1675;-2.4597,1.5365,.1332;1.4614,1.2029,2.2927;.7578,.6792,2.6876;1.4683,-1.7121,-.0682;.6226,-1.4584,.3492;1.3208,-2.5803,-.4504;1.6785,.5965,-1.6891;.9724,.5115,-2.3756;1.7299,-.2821,-1.2729;-.5171,.2914,-3.208;-.9981,-.2868,-2.5968;-1.0254,1.1055,-3.2127;-1.8309,-.3858,.1204;-1.5757,-1.1365,-1.0445;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.0846209677 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-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 0.020 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.0008 46.3665 46.7222 46.8998 47.2193 47.4091 47.4990 47.6246 47.7001 47.8126 47.8737 48.1289 48.2026 48.3341 48.4399 48.6703 48.8369 49.0255 49.2215 49.6006 49.8505 50.5862 50.9839 51.4107 51.7408 52.1225 52.6585 52.9558 53.3210 53.8214 54.6856 56.6819 61.6373 64.7618 66.1786 66.7835 67.0862 67.7953 68.2935 69.2402 69.4142 70.8327 72.4770 72.7358 73.6479 73.9550 74.2209 74.6384 74.7903 78.1838 79.0968 83.2044 87.7865 89.1594 89.4415 270.5119 688.0274 689.3110 691.4536 692.7313 694.5032 695.4202 698.0918 889.7779 891.3503 898.7635 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898430 0.493635 0.487440 0.467772 -0.855680 0.457325 -0.771435 0.506532 0.431474 0.452733 -0.870717 0.443641 -0.880137 0.486323 0.448177 -0.896915 0.466004 0.449414 -0.852107 0.467886 0.430527 0.735152 -0.407770 -0.430931 -0.359911 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8984 0.5064 0.5126 0.5322 8.8557 0.5427 8.7714 0.4935 0.5685 0.5473 8.8707 0.5564 8.8801 0.5137 0.5518 8.8969 0.5340 0.5506 8.8521 0.5321 0.5695 4.2648 9.4078 9.4309 9.3599 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 5.0000 9.0000 9.0000 9.0000 -0.8984 0.4936 0.4874 0.4678 -0.8557 0.4573 -0.7714 0.5065 0.4315 0.4527 -0.8707 0.4436 -0.8801 0.4863 0.4482 -0.8969 0.4660 0.4494 -0.8521 0.4679 0.4305 0.7352 -0.4078 -0.4309 -0.3599 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5471 0.5148 0.5439 0.2334 0.2711 0.1645 0.6416 0.6964 0.7951 0.1074 0.2165 0.7642 0.8340 0.7769 0.6521 0.7811 0.1109 0.1186 0.6472 0.7014 0.1619 0.7010 0.7946 0.8680 0.8004 1.0206 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010495624 -857.901556839136 18.07725 -17.05165 1.02561 5.95483 -5.77717 0.17767 -2.32455 2.13789 -0.18666 1.05748 2.68791 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0174,.0518;.9709,1.7386,.9741;1.1239,1.4747,-.6883;2.2146,.5782,2.1548;3.3295,-.613,1.6767;2.8203,-1.1809,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0687,-.2763,1.1667;-2.4597,1.5365,.1331;1.4614,1.2028,2.2928;.7579,.6791,2.6875;1.4684,-1.712,-.0681;.6227,-1.4583,.3492;1.3209,-2.5802,-.4505;1.6784,.5965,-1.6891;.9724,.5117,-2.3758;1.7297,-.2822,-1.2729;-.5171,.2914,-3.208;-.9981,-.2869,-2.597;-1.0254,1.1055,-3.2125;-1.8309,-.3858,.1203;-1.5756,-1.1365,-1.0446;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.0811506614 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-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 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0174,.0518;.9709,1.7386,.9741;1.1239,1.4747,-.6883;2.2146,.5782,2.1548;3.3295,-.613,1.6767;2.8203,-1.1809,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0687,-.2763,1.1667;-2.4597,1.5365,.1331;1.4614,1.2028,2.2928;.7579,.6791,2.6875;1.4684,-1.712,-.0681;.6227,-1.4583,.3492;1.3209,-2.5802,-.4505;1.6784,.5965,-1.6891;.9724,.5117,-2.3758;1.7297,-.2822,-1.2729;-.5171,.2914,-3.208;-.9981,-.2869,-2.597;-1.0254,1.1055,-3.2125;-1.8309,-.3858,.1203;-1.5756,-1.1365,-1.0446;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; -857.98246289 819.08115066 -1677.06361355 -2821.24153904 1144.17792549 -1710.77463406 852.79217117 2.00608623 50.999990960516 50.999990960516 101.999981921033 -54.239775238305 -4.638249387167 -58.878024625472 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 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46.3663 46.7217 46.8995 47.2184 47.4084 47.4985 47.6244 47.6997 47.8122 47.8736 48.1288 48.2026 48.3335 48.4393 48.6703 48.8366 49.0251 49.2211 49.6001 49.8496 50.5858 50.9838 51.4102 51.7410 52.1221 52.6567 52.9555 53.3204 53.8203 54.6852 56.6820 61.6368 64.7618 66.1782 66.7793 67.0844 67.7940 68.2931 69.2392 69.4138 70.8324 72.4779 72.7357 73.6470 73.9550 74.2208 74.6364 74.7874 78.1829 79.0953 83.2041 87.7861 89.1593 89.4409 270.5117 688.0266 689.3098 691.4525 692.7305 694.5025 695.4201 698.0908 889.7774 891.3499 898.7631 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898432 0.493637 0.487444 0.467773 -0.855682 0.457308 -0.771432 0.506533 0.431488 0.452730 -0.870712 0.443641 -0.880140 0.486323 0.448175 -0.896913 0.465995 0.449415 -0.852108 0.467885 0.430530 0.735153 -0.407771 -0.430933 -0.359912 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8984 0.5064 0.5126 0.5322 8.8557 0.5427 8.7714 0.4935 0.5685 0.5473 8.8707 0.5564 8.8801 0.5137 0.5518 8.8969 0.5340 0.5506 8.8521 0.5321 0.5695 4.2648 9.4078 9.4309 9.3599 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 5.0000 9.0000 9.0000 9.0000 -0.8984 0.4936 0.4874 0.4678 -0.8557 0.4573 -0.7714 0.5065 0.4315 0.4527 -0.8707 0.4436 -0.8801 0.4863 0.4482 -0.8969 0.4660 0.4494 -0.8521 0.4679 0.4305 0.7352 -0.4078 -0.4309 -0.3599 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5471 0.5148 0.5439 0.2334 0.2711 0.1645 0.6416 0.6964 0.7950 0.1074 0.2165 0.7642 0.8340 0.7769 0.6521 0.7811 0.1109 0.1186 0.6472 0.7014 0.1619 0.7010 0.7946 0.8680 0.8004 1.0206 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010495639 -857.901561737785 18.07654 -17.05204 1.02451 5.95461 -5.77708 0.17753 -2.32473 2.13750 -0.18723 1.05650 2.68541 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6106,2.0174,.0518;.9709,1.7386,.9741;1.1239,1.4747,-.6883;2.2146,.5782,2.1548;3.3295,-.613,1.6767;2.8203,-1.1809,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0687,-.2763,1.1667;-2.4597,1.5365,.1331;1.4614,1.2028,2.2928;.7579,.6791,2.6875;1.4684,-1.712,-.0681;.6227,-1.4583,.3492;1.3209,-2.5802,-.4505;1.6784,.5965,-1.6891;.9724,.5117,-2.3758;1.7297,-.2822,-1.2729;-.5171,.2914,-3.208;-.9981,-.2869,-2.597;-1.0254,1.1055,-3.2125;-1.8309,-.3858,.1203;-1.5756,-1.1365,-1.0446;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.0811506614 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-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 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.3665 46.7219 46.8997 47.2185 47.4085 47.4986 47.6245 47.6997 47.8123 47.8737 48.1289 48.2027 48.3337 48.4394 48.6704 48.8366 49.0252 49.2212 49.6002 49.8497 50.5859 50.9838 51.4102 51.7409 52.1222 52.6569 52.9557 53.3205 53.8205 54.6853 56.6819 61.6368 64.7618 66.1782 66.7794 67.0845 67.7942 68.2931 69.2392 69.4139 70.8324 72.4780 72.7358 73.6472 73.9550 74.2209 74.6365 74.7875 78.1831 79.0954 83.2040 87.7861 89.1594 89.4409 270.5117 688.0269 689.3101 691.4528 692.7305 694.5024 695.4197 698.0911 889.7776 891.3501 898.7632 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898427 0.493636 0.487445 0.467771 -0.855677 0.457308 -0.771437 0.506531 0.431485 0.452732 -0.870711 0.443641 -0.880138 0.486322 0.448174 -0.896918 0.465996 0.449415 -0.852104 0.467885 0.430528 0.735152 -0.407775 -0.430929 -0.359907 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8984 0.5064 0.5126 0.5322 8.8557 0.5427 8.7714 0.4935 0.5685 0.5473 8.8707 0.5564 8.8801 0.5137 0.5518 8.8969 0.5340 0.5506 8.8521 0.5321 0.5695 4.2648 9.4078 9.4309 9.3599 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 5.0000 9.0000 9.0000 9.0000 -0.8984 0.4936 0.4874 0.4678 -0.8557 0.4573 -0.7714 0.5065 0.4315 0.4527 -0.8707 0.4436 -0.8801 0.4863 0.4482 -0.8969 0.4660 0.4494 -0.8521 0.4679 0.4305 0.7352 -0.4078 -0.4309 -0.3599 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 1.6822 0.7847 0.7869 0.8071 1.6848 0.8059 1.8587 0.7673 0.7952 0.7768 1.6920 0.7910 1.6965 0.7836 0.7832 1.6767 0.8096 0.8156 1.6959 0.7946 0.7977 3.6051 1.0018 0.9750 1.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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