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:.3644,2.1028,1.1512;.9503,1.3161,1.4231;.4805,2.2584,.1203;2.012,-.4771,1.0089;2.5207,.8621,-2.2077;3.3847,1.2742,-2.1563;-1.8827,1.048,1.1684;-.609,1.7475,1.2502;2.5661,.051,-1.6645;-2.5098,1.0858,1.8941;1.5956,-.0555,1.7867;.8217,-.6024,1.9689;.2024,-2.619,-.9097;-.334,-2.3171,-.1566;-.2817,-2.2855,-1.6712;.4902,2.3301,-1.3242;1.2532,1.829,-1.7071;-.3015,1.85,-1.5948;2.4366,-1.3173,-.5372;3.1508,-1.9569,-.491;1.6051,-1.8366,-.7361;-1.955,-.2122,.4225;-1.0993,-1.1912,1.0519;-3.2302,-.712,.3844;-1.439,.0154,-.8616; 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 815.3119243673 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 2.153e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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:.3644,2.1028,1.1512;.9503,1.3161,1.4231;.4805,2.2584,.1203;2.012,-.4771,1.0089;2.5207,.8621,-2.2077;3.3847,1.2742,-2.1563;-1.8827,1.048,1.1684;-.609,1.7475,1.2502;2.5661,.051,-1.6645;-2.5098,1.0858,1.8941;1.5956,-.0555,1.7867;.8217,-.6024,1.9689;.2024,-2.619,-.9097;-.334,-2.3171,-.1566;-.2817,-2.2855,-1.6712;.4902,2.3301,-1.3242;1.2532,1.829,-1.7071;-.3015,1.85,-1.5948;2.4366,-1.3173,-.5372;3.1508,-1.9569,-.491;1.6051,-1.8366,-.7361;-1.955,-.2122,.4225;-1.0993,-1.1912,1.0519;-3.2302,-.712,.3844;-1.439,.0154,-.8616; -857.98296489 815.31192437 -1673.29488925 -2814.00835226 1140.71346301 -1710.76810505 852.78514016 2.00609512 50.999993040098 50.999993040098 101.999986080197 -54.239785563630 -4.638638495994 -58.878424059623 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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-530.8527 -530.8415 -530.4113 -191.7873 -35.2692 -34.0260 -33.8879 -32.3007 -31.4715 -31.0707 -30.9190 -30.7012 -30.5477 -30.1194 -17.6366 -17.4768 -17.3051 -17.2743 -16.8903 -16.7686 -16.7151 -16.6085 -15.6846 -14.9132 -14.8141 -14.1041 -13.9882 -13.4191 -13.0664 -12.8731 -12.7500 -12.4485 -12.3542 -12.0558 -11.7853 -11.6886 -11.1634 -11.1290 -10.9459 -10.7903 -10.7611 -10.7130 -10.5563 -10.1710 2.1657 3.4427 3.5049 3.9356 4.3563 4.5168 6.0888 6.7823 6.9069 7.5783 7.8527 8.2165 8.4911 8.9140 9.2609 9.6433 9.8958 10.2756 12.5281 12.8829 14.0729 15.3628 19.6220 21.5328 21.9397 22.2519 22.5183 22.9625 23.6732 23.8717 24.6237 24.8009 25.1919 25.6290 25.9931 26.2021 26.4340 26.6528 27.0441 27.8252 27.8814 28.3622 28.9732 29.3269 30.3037 30.4016 30.6706 30.8699 31.1922 31.3129 31.8633 32.0860 32.2451 32.5224 32.7457 33.1369 33.4941 33.7982 33.9642 34.7767 35.0750 35.7161 35.8600 36.4451 36.4910 37.2314 37.6765 37.9654 38.2937 39.4227 40.2039 40.5400 41.6286 41.9294 45.0363 46.1007 46.2611 46.5535 46.8812 47.1887 47.2844 47.3920 47.4820 47.6231 47.6609 47.7511 47.9705 48.0259 48.1471 48.1705 48.2622 48.5194 48.8619 49.1133 49.2783 49.3669 49.4326 49.9206 50.9337 51.3029 51.6815 51.9920 52.5706 52.8096 53.0720 53.8979 54.5929 57.1716 62.1055 65.2731 66.7154 66.8333 67.1149 67.9136 67.9520 68.5150 69.0909 70.7667 72.2795 73.2020 73.4609 73.5437 74.0101 75.5132 75.8331 77.3945 79.2278 83.1854 87.7481 89.0366 89.7578 270.7377 687.3343 689.2485 691.9789 694.0810 694.7457 695.0533 697.6960 889.7476 891.6627 899.1893 -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 -0.886457 0.488099 0.494950 0.458757 -0.866209 0.427664 -0.759396 0.506346 0.460009 0.452661 -0.872958 0.448917 -0.859244 0.477397 0.445737 -0.881562 0.471378 0.455779 -0.887403 0.439093 0.474543 0.719819 -0.438103 -0.358668 -0.411150 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 8.8865 0.5119 0.5051 0.5412 8.8662 0.5723 8.7594 0.4937 0.5400 0.5473 8.8730 0.5511 8.8592 0.5226 0.5543 8.8816 0.5286 0.5442 8.8874 0.5609 0.5255 4.2802 9.4381 9.3587 9.4111 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 -0.8865 0.4881 0.4949 0.4588 -0.8662 0.4277 -0.7594 0.5063 0.4600 0.4527 -0.8730 0.4489 -0.8592 0.4774 0.4457 -0.8816 0.4714 0.4558 -0.8874 0.4391 0.4745 0.7198 -0.4381 -0.3587 -0.4111 1.7030 0.7900 0.7779 0.8111 1.6690 0.7981 1.8716 0.7645 0.8074 0.7757 1.6930 0.8000 1.7057 0.7881 0.7875 1.6891 0.8038 0.7906 1.6868 0.7893 0.8004 3.6273 0.9699 1.0584 0.9880 1.7030 0.7900 0.7779 0.8111 1.6690 0.7981 1.8716 0.7645 0.8074 0.7757 1.6930 0.8000 1.7057 0.7881 0.7875 1.6891 0.8038 0.7906 1.6868 0.7893 0.8004 3.6273 0.9699 1.0584 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5731 0.5212 0.5321 0.2155 0.2564 0.6802 0.1293 0.7976 0.6766 0.1668 0.2281 0.7634 0.8398 0.1284 0.7497 0.6837 0.7794 0.1963 0.1006 0.6356 0.7505 0.7869 0.6011 0.7787 1.0239 0.9005 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010125235 -857.902253507302 19.68371 -17.55593 2.12779 3.69032 -3.90379 -0.21347 -3.17133 3.07372 -0.09761 2.14069 5.44121 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:.3642,2.1027,1.1518;.951,1.3163,1.4227;.4798,2.2597,.1215;2.0119,-.4769,1.0085;2.5208,.862,-2.2084;3.3847,1.274,-2.1601;-1.8834,1.0468,1.1698;-.6089,1.7471,1.2511;2.5668,.0519,-1.6641;-2.5115,1.0865,1.8938;1.5972,-.0549,1.7869;.8246,-.6021,1.9712;.2021,-2.6197,-.9091;-.3342,-2.3178,-.1567;-.2805,-2.287,-1.6712;.4913,2.3299,-1.3239;1.2545,1.829,-1.7067;-.3,1.8501,-1.5954;2.435,-1.3161,-.5365;3.1484,-1.9568,-.4916;1.6031,-1.8349,-.7354;-1.955,-.2128,.4224;-1.1016,-1.1929,1.0511;-3.2301,-.7127,.3819;-1.4381,.0162,-.8609; 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 815.2969236901 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 2.153e-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 0.006 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:.3642,2.1027,1.1518;.951,1.3163,1.4227;.4798,2.2597,.1215;2.0119,-.4769,1.0085;2.5208,.862,-2.2084;3.3847,1.274,-2.1601;-1.8834,1.0468,1.1698;-.6089,1.7471,1.2511;2.5668,.0519,-1.6641;-2.5115,1.0865,1.8938;1.5972,-.0549,1.7869;.8246,-.6021,1.9712;.2021,-2.6197,-.9091;-.3342,-2.3178,-.1567;-.2805,-2.287,-1.6712;.4913,2.3299,-1.3239;1.2545,1.829,-1.7067;-.3,1.8501,-1.5954;2.435,-1.3161,-.5365;3.1484,-1.9568,-.4916;1.6031,-1.8349,-.7354;-1.955,-.2128,.4224;-1.1016,-1.1929,1.0511;-3.2301,-.7127,.3819;-1.4381,.0162,-.8609; -857.98291883 815.29692369 -1673.27984252 -2813.98100191 1140.70115939 -1710.77436032 852.79144149 2.00608763 50.999990125348 50.999990125348 101.999980250695 -54.240654992834 -4.638693632104 -58.879348624938 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 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46.2659 46.5738 46.8769 47.1835 47.2857 47.3969 47.4794 47.6219 47.6587 47.7516 47.9719 48.0248 48.1438 48.1728 48.2567 48.5153 48.8592 49.1135 49.2802 49.3878 49.4335 49.9331 50.9370 51.3051 51.6817 51.9863 52.5709 52.8065 53.0736 53.8952 54.5999 57.1806 62.1194 65.2801 66.7317 66.8231 67.1331 67.9208 67.9582 68.5209 69.0883 70.7796 72.2797 73.2279 73.4688 73.5644 74.0378 75.5219 75.8436 77.3905 79.2110 83.1920 87.7667 89.0475 89.7715 270.7555 687.3368 689.2479 691.9826 694.0815 694.7522 695.0529 697.6834 889.7688 891.6739 899.1974 -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 -0.886415 0.488178 0.495104 0.458886 -0.866247 0.427736 -0.759677 0.506404 0.460031 0.452633 -0.872842 0.448812 -0.859342 0.477543 0.445820 -0.881730 0.471338 0.455738 -0.887376 0.439115 0.474500 0.719357 -0.437588 -0.358846 -0.411133 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 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5730 0.5214 0.5322 0.2155 0.2562 0.6798 0.1296 0.7975 0.6766 0.1669 0.2281 0.7634 0.8395 0.1284 0.7503 0.6836 0.7793 0.1965 0.1007 0.6355 0.7505 0.7869 0.6009 0.7799 1.0237 0.9005 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010123471 -857.902254850980 19.68724 -17.55448 2.13277 3.69692 -3.90806 -0.21114 -3.16906 3.07004 -0.09902 2.14548 5.45338 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:.3629,2.1021,1.1535;.9508,1.3178,1.4276;.482,2.2576,.1245;2.012,-.4751,1.0062;2.5211,.8625,-2.2123;3.386,1.2728,-2.1733;-1.885,1.0421,1.1735;-.6094,1.7469,1.2522;2.5677,.0543,-1.6656;-2.5179,1.0886,1.892;1.6028,-.0521,1.7873;.8351,-.6021,1.9802;.2011,-2.6208,-.9067;-.3375,-2.3201,-.1568;-.278,-2.2932,-1.6723;.4953,2.3309,-1.3228;1.2586,1.8305,-1.7066;-.2951,1.8509,-1.5962;2.4297,-1.3113,-.535;3.1413,-1.9542,-.4918;1.5973,-1.8305,-.7327;-1.9552,-.2157,.4222;-1.1091,-1.1983,1.0509;-3.2314,-.7137,.3725;-1.433,.0179,-.858; 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 815.1992921263 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 2.154e-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 0.006 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 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46.2710 46.5977 46.8691 47.1688 47.2897 47.4086 47.4755 47.6258 47.6636 47.7558 47.9809 48.0271 48.1342 48.1864 48.2412 48.5047 48.8579 49.1188 49.2866 49.4155 49.4528 49.9830 50.9441 51.3207 51.6888 51.9691 52.5752 52.7913 53.0833 53.8829 54.6154 57.2201 62.1483 65.2938 66.7684 66.7915 67.1641 67.9300 67.9781 68.5393 69.0866 70.8223 72.2825 73.2635 73.4727 73.6212 74.1055 75.5433 75.8797 77.3767 79.1880 83.2036 87.8348 89.0733 89.7861 270.8048 687.3391 689.2461 691.9913 694.0756 694.7794 695.0588 697.6599 889.8209 891.6979 899.2255 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 -0.886325 0.488611 0.495168 0.459340 -0.866383 0.427909 -0.760333 0.506631 0.460112 0.452353 -0.872654 0.448469 -0.859617 0.478051 0.446003 -0.881740 0.471220 0.455509 -0.887241 0.439060 0.474546 0.718376 -0.436150 -0.359599 -0.411317 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 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0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5729 0.5218 0.5324 0.2153 0.2560 0.6786 0.1305 0.7974 0.6766 0.1668 0.2279 0.7636 0.8388 0.1281 0.7519 0.6831 0.7793 0.1970 0.1008 0.6357 0.7508 0.7870 0.6004 0.7836 1.0227 0.9004 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010116422 -857.902263451335 19.69691 -17.55091 2.14600 3.71188 -3.92591 -0.21403 -3.16172 3.06093 -0.10080 2.15900 5.48775 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:.3627,2.1014,1.1542;.9515,1.3166,1.4248;.48,2.26,.1254;2.0122,-.475,1.0064;2.5213,.8626,-2.2142;3.3867,1.272,-2.1765;-1.8849,1.041,1.1741;-.6091,1.7455,1.2537;2.5675,.0547,-1.667;-2.5197,1.0887,1.8911;1.6039,-.0516,1.7881;.8371,-.6024,1.9833;.2013,-2.6213,-.906;-.3385,-2.3203,-.1565;-.2781,-2.2953,-1.6724;.4965,2.3315,-1.3223;1.26,1.8313,-1.7058;-.2937,1.8513,-1.5959;2.4286,-1.3099,-.5348;3.1402,-1.9529,-.491;1.5963,-1.8292,-.7326;-1.9555,-.2163,.4222;-1.1112,-1.1996,1.0519;-3.2324,-.7126,.3697;-1.4307,.0175,-.857; 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 815.1360428187 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 2.155e-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 0.006 sec Total time needed 0.016 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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46.5921 46.8703 47.1674 47.2919 47.4133 47.4758 47.6257 47.6620 47.7567 47.9832 48.0285 48.1356 48.1880 48.2395 48.5034 48.8592 49.1177 49.2890 49.4110 49.4466 49.9889 50.9453 51.3241 51.6915 51.9648 52.5705 52.7937 53.0825 53.8805 54.6136 57.2298 62.1483 65.2902 66.7634 66.7867 67.1617 67.9253 67.9764 68.5379 69.0841 70.8278 72.2850 73.2503 73.4657 73.6157 74.1065 75.5457 75.8815 77.3927 79.1837 83.2021 87.8399 89.0754 89.7756 270.8043 687.3393 689.2436 691.9898 694.0830 694.7824 695.0586 697.6635 889.8221 891.6959 899.2268 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 -0.886170 0.488533 0.495260 0.459400 -0.866274 0.427892 -0.760387 0.506600 0.460073 0.452330 -0.872447 0.448410 -0.859431 0.478045 0.445914 -0.881921 0.471197 0.455505 -0.887280 0.439059 0.474576 0.718454 -0.436093 -0.359758 -0.411488 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5727 0.5221 0.5325 0.2155 0.2557 0.6783 0.1307 0.7974 0.6767 0.1669 0.2279 0.7636 0.8388 0.1280 0.7523 0.6830 0.7794 0.1971 0.1008 0.6357 0.7508 0.7870 0.6003 0.7840 1.0225 0.9002 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010114460 -857.902270407741 19.69676 -17.55176 2.14499 3.71432 -3.92963 -0.21531 -3.16189 3.06014 -0.10175 2.15817 5.48564 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:.3621,2.0997,1.1558;.9509,1.3145,1.4258;.4803,2.2593,.1272;2.0112,-.4736,1.0048;2.5212,.8634,-2.2193;3.3884,1.2699,-2.1849;-1.8846,1.039,1.1752;-.6095,1.7435,1.2551;2.5666,.0561,-1.671;-2.5243,1.0884,1.8885;1.6067,-.0507,1.7889;.8423,-.6031,1.991;.202,-2.6228,-.9038;-.3395,-2.3204,-.155;-.2793,-2.3001,-1.6713;.4989,2.3334,-1.3209;1.2625,1.8345,-1.7057;-.2913,1.8529,-1.5945;2.4264,-1.3069,-.5356;3.1385,-1.9491,-.4889;1.5942,-1.827,-.7327;-1.9561,-.2173,.422;-1.1167,-1.2033,1.0548;-3.2349,-.7087,.362;-1.4241,.016,-.8548; 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 814.9650449359 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 2.157e-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 0.018 sec Total time needed 0.029 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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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:.3616,2.0982,1.1573;.9504,1.3129,1.4281;.4816,2.258,.1291;2.0099,-.4736,1.0033;2.5211,.8645,-2.2242;3.3897,1.2681,-2.1928;-1.8849,1.0373,1.1764;-.6102,1.7422,1.256;2.5657,.0574,-1.6755;-2.5282,1.0879,1.8861;1.6083,-.0506,1.7891;.8468,-.6047,1.9967;.2022,-2.6239,-.9006;-.3397,-2.3208,-.1523;-.28,-2.3036,-1.6683;.5009,2.3348,-1.3192;1.2643,1.8373,-1.7058;-.2891,1.8545,-1.5938;2.4241,-1.3037,-.5364;3.1374,-1.9444,-.4876;1.5929,-1.8261,-.7324;-1.9563,-.2178,.4214;-1.1226,-1.2067,1.057;-3.2363,-.7053,.354;-1.4175,.0159,-.8528; 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 814.9105245593 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 2.157e-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 0.006 sec Total time needed 0.016 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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46.2739 46.5721 46.8713 47.1679 47.2945 47.4242 47.4744 47.6302 47.6639 47.7562 47.9899 48.0397 48.1304 48.1974 48.2232 48.4884 48.8585 49.1198 49.2985 49.4050 49.4326 49.9934 50.9448 51.3375 51.6950 51.9485 52.5775 52.7873 53.0867 53.8674 54.6160 57.2587 62.1566 65.2804 66.7469 66.8002 67.1667 67.9097 67.9651 68.5298 69.0789 70.8569 72.3052 73.2293 73.4386 73.6366 74.1026 75.5263 75.8937 77.4271 79.1983 83.2013 87.8380 89.0850 89.7449 270.7961 687.3401 689.2310 691.9948 694.0824 694.7999 695.0530 697.6778 889.8234 891.6931 899.2262 -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 -0.886415 0.488813 0.495220 0.459760 -0.866035 0.427764 -0.760506 0.506911 0.459933 0.452392 -0.872069 0.448183 -0.859488 0.478070 0.445927 -0.881709 0.471124 0.455410 -0.887184 0.438950 0.474824 0.718712 -0.436133 -0.360100 -0.412354 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 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-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5722 0.5224 0.5325 0.2156 0.2553 0.6768 0.1319 0.7975 0.6773 0.1665 0.2275 0.7635 0.8391 0.1275 0.7539 0.6827 0.7794 0.1974 0.1012 0.6362 0.7510 0.7870 0.5997 0.7855 1.0222 0.8989 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010106692 -857.902285726976 19.69776 -17.55470 2.14306 3.71690 -3.93822 -0.22132 -3.14807 3.05083 -0.09723 2.15665 5.48177 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:.3616,2.0982,1.1573;.9504,1.3129,1.4281;.4816,2.258,.1291;2.0099,-.4736,1.0033;2.5211,.8645,-2.2242;3.3897,1.2681,-2.1928;-1.8849,1.0373,1.1764;-.6102,1.7422,1.256;2.5657,.0574,-1.6755;-2.5282,1.0879,1.8861;1.6083,-.0506,1.7891;.8468,-.6047,1.9967;.2022,-2.6239,-.9006;-.3397,-2.3208,-.1523;-.28,-2.3036,-1.6683;.5009,2.3348,-1.3192;1.2643,1.8373,-1.7058;-.2891,1.8545,-1.5938;2.4241,-1.3037,-.5364;3.1374,-1.9444,-.4876;1.5929,-1.8261,-.7324;-1.9563,-.2178,.4214;-1.1226,-1.2067,1.057;-3.2363,-.7053,.354;-1.4175,.0159,-.8528; 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 814.9105245593 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 2.157e-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 0.018 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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