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:.735,1.8006,1.2033;1.2577,1.03,1.656;1.2462,2.1397,.3632;1.2088,-.6308,2.7972;.0972,1.6183,-2.6412;-.7047,1.5269,-2.1175;-1.2934,.6768,.218;-.1404,1.3924,.8607;.3061,.7011,-2.9231;-2.1882,.9432,.4425;1.8987,-.1579,2.2636;2.1141,-.7742,1.5571;-.1075,-1.4617,3.401;-.6511,-1.0104,4.0492;-.6817,-1.6146,2.6327;1.8047,2.5631,-.9191;2.6911,2.2658,-1.1332;1.1986,2.2357,-1.648;.5445,-1.0376,-3.1123;.5915,-1.2724,-2.1773;-.2984,-1.4011,-3.3952;-1.1883,-.772,-.0294;-1.6187,-1.5025,1.0995;-1.9389,-1.1398,-1.1306;.1786,-1.0439,-.247; 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 809.5876299634 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 2.007e-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 0.016 sec Total time needed 0.027 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:.735,1.8006,1.2033;1.2577,1.03,1.656;1.2462,2.1397,.3632;1.2088,-.6308,2.7972;.0972,1.6183,-2.6412;-.7047,1.5269,-2.1175;-1.2934,.6768,.218;-.1404,1.3924,.8607;.3061,.7011,-2.9231;-2.1882,.9432,.4425;1.8987,-.1579,2.2636;2.1141,-.7742,1.5571;-.1075,-1.4617,3.401;-.6511,-1.0104,4.0492;-.6817,-1.6146,2.6327;1.8047,2.5631,-.9191;2.6911,2.2658,-1.1332;1.1986,2.2357,-1.648;.5445,-1.0376,-3.1123;.5915,-1.2724,-2.1773;-.2984,-1.4011,-3.3952;-1.1883,-.772,-.0294;-1.6187,-1.5025,1.0995;-1.9389,-1.1398,-1.1306;.1786,-1.0439,-.247; -857.97677242 809.58762996 -1667.56440238 -2802.47579590 1134.91139351 -1710.78886645 852.81209403 2.00605606 50.999992624219 50.999992624219 101.999985248439 -54.241358208122 -4.636353531193 -58.877711739315 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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-530.8758 -530.7435 -530.6164 -530.4142 -192.0576 -35.5601 -34.3554 -34.1325 -32.4001 -31.1944 -30.9739 -30.6997 -30.6613 -30.4068 -30.1583 -17.8767 -17.7115 -17.5352 -16.9202 -16.8973 -16.7972 -16.3963 -16.1682 -15.9241 -15.1769 -15.0802 -14.1197 -13.5525 -13.3040 -13.1115 -12.8225 -12.8008 -12.4696 -12.4304 -12.2450 -11.9607 -11.8500 -11.4330 -11.2954 -10.9440 -10.8343 -10.5853 -10.4585 -10.3242 -10.1695 2.4096 3.1070 3.5579 3.7935 4.0647 4.9233 6.0663 6.0896 6.3975 7.5586 7.8137 8.2057 8.4999 9.0821 9.2917 9.5343 10.1399 10.6638 12.2033 13.1916 13.8159 15.1787 19.7924 20.9150 22.2525 22.6755 22.9988 23.2275 23.9025 23.9916 24.3604 24.8392 25.0862 25.1420 25.7536 25.9826 26.1581 26.9257 27.0519 27.4219 27.7002 28.1689 28.8568 29.3024 29.9059 30.2223 30.5771 31.0588 31.4337 31.6680 31.8687 32.1311 32.1745 32.4542 32.9796 33.1933 33.4374 33.4853 34.0916 34.2740 34.9818 35.1814 35.7149 35.7747 36.6053 36.8673 37.0649 37.4793 37.8917 38.7970 39.7678 40.5364 41.2895 41.8483 45.1453 45.9664 46.2002 46.6045 46.8202 46.9601 47.4112 47.5084 47.7100 47.7437 47.8078 47.9582 48.0591 48.3301 48.4229 48.5294 48.5833 48.7841 48.7866 48.9519 49.0419 49.2267 49.6396 49.7844 50.4410 51.0551 51.5429 52.1318 52.7778 53.0045 53.6398 53.8915 55.3827 56.8549 61.7103 65.7216 66.4804 66.8568 67.4587 67.7965 67.9747 68.3163 68.9831 70.6582 72.4606 72.8958 73.3205 74.3513 74.4695 75.0908 75.7997 78.4601 79.1439 83.4595 88.0773 89.0381 89.1203 270.5854 687.6860 689.2860 691.5944 692.8767 694.8485 695.4719 697.8973 890.4132 891.4631 899.3532 -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 -0.897767 0.495192 0.496418 0.474842 -0.874421 0.441392 -0.768636 0.507964 0.458074 0.448843 -0.867247 0.441625 -0.860380 0.431008 0.474316 -0.877423 0.434775 0.476928 -0.842480 0.458613 0.435899 0.712932 -0.399615 -0.379091 -0.421761 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 8.8978 0.5048 0.5036 0.5252 8.8744 0.5586 8.7686 0.4920 0.5419 0.5512 8.8672 0.5584 8.8604 0.5690 0.5257 8.8774 0.5652 0.5231 8.8425 0.5414 0.5641 4.2871 9.3996 9.3791 9.4218 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 -0.8978 0.4952 0.4964 0.4748 -0.8744 0.4414 -0.7686 0.5080 0.4581 0.4488 -0.8672 0.4416 -0.8604 0.4310 0.4743 -0.8774 0.4348 0.4769 -0.8425 0.4586 0.4359 0.7129 -0.3996 -0.3791 -0.4218 1.6833 0.7816 0.7793 0.7996 1.6799 0.7980 1.8614 0.7654 0.8154 0.7774 1.7017 0.7920 1.6845 0.7957 0.7907 1.6741 0.7933 0.7981 1.7061 0.7974 0.7947 3.6451 1.0190 1.0286 0.9799 1.6833 0.7816 0.7793 0.7996 1.6799 0.7980 1.8614 0.7654 0.8154 0.7774 1.7017 0.7920 1.6845 0.7957 0.7907 1.6741 0.7933 0.7981 1.7061 0.7974 0.7947 3.6451 1.0190 1.0286 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5334 0.5287 0.5495 0.2446 0.2474 0.6314 0.1682 0.7687 0.6649 0.1950 0.2110 0.7683 0.8178 0.1512 0.7796 0.7957 0.6840 0.1003 0.7901 0.6008 0.7250 0.7892 0.8803 0.9849 0.8528 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009950023 -857.899904006634 10.27472 -10.15704 0.11768 9.68691 -9.23741 0.44949 1.09178 -0.40775 0.68403 0.82692 2.10185 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:.7352,1.8006,1.2032;1.2571,1.0301,1.657;1.2469,2.1381,.3629;1.2091,-.6312,2.7972;.0973,1.6182,-2.6415;-.7051,1.5272,-2.1184;-1.2932,.677,.2177;-.1405,1.3927,.8608;.3062,.7009,-2.9228;-2.188,.944,.4415;1.8987,-.1584,2.263;2.1125,-.7742,1.5557;-.1073,-1.4625,3.4008;-.6498,-1.0109,4.0496;-.6822,-1.6144,2.633;1.8041,2.564,-.9192;2.6916,2.2697,-1.1329;1.1996,2.2337,-1.6479;.5451,-1.0379,-3.1121;.5912,-1.2715,-2.1767;-.2975,-1.402,-3.3954;-1.1888,-.772,-.0292;-1.6192,-1.5016,1.1002;-1.9396,-1.1401,-1.13;.1781,-1.0446,-.2467; 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 809.5650700124 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 2.008e-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 0.031 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 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:.7352,1.8006,1.2032;1.2571,1.0301,1.657;1.2469,2.1381,.3629;1.2091,-.6312,2.7972;.0973,1.6182,-2.6415;-.7051,1.5272,-2.1184;-1.2932,.677,.2177;-.1405,1.3927,.8608;.3062,.7009,-2.9228;-2.188,.944,.4415;1.8987,-.1584,2.263;2.1125,-.7742,1.5557;-.1073,-1.4625,3.4008;-.6498,-1.0109,4.0496;-.6822,-1.6144,2.633;1.8041,2.564,-.9192;2.6916,2.2697,-1.1329;1.1996,2.2337,-1.6479;.5451,-1.0379,-3.1121;.5912,-1.2715,-2.1767;-.2975,-1.402,-3.3954;-1.1888,-.772,-.0292;-1.6192,-1.5016,1.1002;-1.9396,-1.1401,-1.13;.1781,-1.0446,-.2467; -857.97674460 809.56507001 -1667.54181462 -2802.42788995 1134.88607533 -1710.78878392 852.81203932 2.00605609 50.999993280986 50.999993280986 101.999986561971 -54.241414205399 -4.636353216143 -58.877767421543 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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45.9659 46.1990 46.6034 46.8202 46.9593 47.4115 47.5094 47.7101 47.7450 47.8063 47.9598 48.0582 48.3287 48.4211 48.5290 48.5828 48.7822 48.7858 48.9526 49.0408 49.2278 49.6390 49.7860 50.4385 51.0565 51.5434 52.1336 52.7763 53.0032 53.6391 53.8916 55.3828 56.8514 61.7095 65.7242 66.4811 66.8578 67.4551 67.7966 67.9768 68.3145 68.9966 70.6555 72.4580 72.9006 73.3210 74.3468 74.4664 75.0969 75.7970 78.4520 79.1399 83.4592 88.0762 89.0373 89.1205 270.5855 687.6862 689.2889 691.5986 692.8783 694.8471 695.4787 697.8936 890.4128 891.4609 899.3508 -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 -0.897752 0.495171 0.496341 0.474807 -0.874318 0.441377 -0.768583 0.507952 0.458015 0.448831 -0.867258 0.441653 -0.860386 0.430970 0.474331 -0.877241 0.434709 0.476845 -0.842469 0.458596 0.435873 0.712953 -0.399616 -0.379051 -0.421749 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 8.8978 0.5048 0.5037 0.5252 8.8743 0.5586 8.7686 0.4920 0.5420 0.5512 8.8673 0.5583 8.8604 0.5690 0.5257 8.8772 0.5653 0.5232 8.8425 0.5414 0.5641 4.2870 9.3996 9.3791 9.4217 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 -0.8978 0.4952 0.4963 0.4748 -0.8743 0.4414 -0.7686 0.5080 0.4580 0.4488 -0.8673 0.4417 -0.8604 0.4310 0.4743 -0.8772 0.4347 0.4768 -0.8425 0.4586 0.4359 0.7130 -0.3996 -0.3791 -0.4217 1.6832 0.7816 0.7793 0.7996 1.6799 0.7980 1.8615 0.7654 0.8155 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6742 0.7934 0.7981 1.7061 0.7974 0.7947 3.6451 1.0189 1.0287 0.9800 1.6832 0.7816 0.7793 0.7996 1.6799 0.7980 1.8615 0.7654 0.8155 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6742 0.7934 0.7981 1.7061 0.7974 0.7947 3.6451 1.0189 1.0287 0.9800 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5334 0.5286 0.5495 0.2446 0.2476 0.6315 0.1682 0.7688 0.6650 0.1951 0.2111 0.7683 0.8179 0.1513 0.7795 0.7957 0.6839 0.1003 0.7902 0.6008 0.7250 0.7892 0.8803 0.9850 0.8527 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009949625 -857.899878560478 10.27936 -10.16130 0.11806 9.68847 -9.23711 0.45136 1.08864 -0.40459 0.68405 0.82800 2.10462 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:.7352,1.8005,1.2034;1.2578,1.0295,1.6555;1.2461,2.14,.3634;1.2089,-.6314,2.7969;.0977,1.618,-2.6415;-.7049,1.5271,-2.1188;-1.2931,.6771,.2176;-.1405,1.3929,.8608;.3068,.7007,-2.9227;-2.1879,.9444,.4411;1.8986,-.1588,2.2626;2.1122,-.7747,1.5554;-.1072,-1.4629,3.4009;-.6496,-1.0111,4.0498;-.6822,-1.6147,2.6331;1.8042,2.5641,-.9189;2.6913,2.269,-1.1332;1.1989,2.2356,-1.6478;.5454,-1.038,-3.1116;.5912,-1.2719,-2.1763;-.2969,-1.4023,-3.3953;-1.1889,-.772,-.0289;-1.6193,-1.5012,1.1007;-1.94,-1.1402,-1.1295;.1779,-1.0448,-.2467; 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 809.5619459318 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 2.008e-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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45.9665 46.2002 46.6041 46.8219 46.9604 47.4125 47.5105 47.7096 47.7433 47.8094 47.9573 48.0602 48.3287 48.4221 48.5289 48.5822 48.7829 48.7859 48.9524 49.0413 49.2255 49.6390 49.7858 50.4395 51.0558 51.5431 52.1340 52.7774 53.0045 53.6402 53.8913 55.3832 56.8513 61.7095 65.7244 66.4816 66.8586 67.4584 67.7972 67.9787 68.3146 68.9862 70.6555 72.4580 72.9015 73.3202 74.3518 74.4686 75.0974 75.7968 78.4604 79.1404 83.4594 88.0762 89.0383 89.1202 270.5861 687.6856 689.2895 691.5972 692.8756 694.8491 695.4709 697.8947 890.4124 891.4618 899.3512 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 -0.897728 0.495185 0.496388 0.474798 -0.874370 0.441365 -0.768622 0.507938 0.458052 0.448835 -0.867235 0.441641 -0.860378 0.430965 0.474319 -0.877417 0.434798 0.476890 -0.842511 0.458624 0.435873 0.712982 -0.399626 -0.379013 -0.421753 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 8.8977 0.5048 0.5036 0.5252 8.8744 0.5586 8.7686 0.4921 0.5419 0.5512 8.8672 0.5584 8.8604 0.5690 0.5257 8.8774 0.5652 0.5231 8.8425 0.5414 0.5641 4.2870 9.3996 9.3790 9.4218 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 -0.8977 0.4952 0.4964 0.4748 -0.8744 0.4414 -0.7686 0.5079 0.4581 0.4488 -0.8672 0.4416 -0.8604 0.4310 0.4743 -0.8774 0.4348 0.4769 -0.8425 0.4586 0.4359 0.7130 -0.3996 -0.3790 -0.4218 1.6833 0.7816 0.7793 0.7996 1.6799 0.7980 1.8614 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6740 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0287 0.9800 1.6833 0.7816 0.7793 0.7996 1.6799 0.7980 1.8614 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6740 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0287 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5334 0.5287 0.5495 0.2446 0.2474 0.6315 0.1682 0.7688 0.6649 0.1950 0.2111 0.7683 0.8179 0.1512 0.7795 0.7957 0.6839 0.1004 0.7901 0.6008 0.7249 0.7892 0.8802 0.9850 0.8526 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009949160 -857.899910843801 10.28033 -10.16305 0.11728 9.68949 -9.23630 0.45319 1.08447 -0.40291 0.68156 0.82684 2.10165 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:.7351,1.8007,1.2033;1.2571,1.0298,1.6564;1.2465,2.1392,.3633;1.2091,-.6326,2.7963;.0981,1.6178,-2.6419;-.7042,1.527,-2.1186;-1.2934,.6774,.2176;-.1406,1.393,.8607;.3067,.7005,-2.9235;-2.1881,.9447,.4411;1.8982,-.1591,2.2621;2.112,-.7746,1.5545;-.1071,-1.4631,3.4012;-.6498,-1.0114,4.0498;-.6818,-1.6151,2.6331;1.8041,2.5645,-.919;2.6915,2.2704,-1.1336;1.1989,2.2361,-1.6481;.5455,-1.0382,-3.111;.5916,-1.2725,-2.1758;-.2968,-1.4025,-3.3947;-1.1891,-.7717,-.0287;-1.6193,-1.501,1.1011;-1.9402,-1.1399,-1.1292;.1777,-1.0444,-.2466; 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 809.5710131239 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 2.008e-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 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:.7351,1.8007,1.2033;1.2571,1.0298,1.6564;1.2465,2.1392,.3633;1.2091,-.6326,2.7963;.0981,1.6178,-2.6419;-.7042,1.527,-2.1186;-1.2934,.6774,.2176;-.1406,1.393,.8607;.3067,.7005,-2.9235;-2.1881,.9447,.4411;1.8982,-.1591,2.2621;2.112,-.7746,1.5545;-.1071,-1.4631,3.4012;-.6498,-1.0114,4.0498;-.6818,-1.6151,2.6331;1.8041,2.5645,-.919;2.6915,2.2704,-1.1336;1.1989,2.2361,-1.6481;.5455,-1.0382,-3.111;.5916,-1.2725,-2.1758;-.2968,-1.4025,-3.3947;-1.1891,-.7717,-.0287;-1.6193,-1.501,1.1011;-1.9402,-1.1399,-1.1292;.1777,-1.0444,-.2466; -857.97675624 809.57101312 -1667.54776936 -2802.44312268 1134.89535332 -1710.78887681 852.81212057 2.00605601 50.999994336449 50.999994336449 101.999988672898 -54.241432735237 -4.636357675083 -58.877790410319 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 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45.9660 46.2003 46.6046 46.8229 46.9595 47.4121 47.5107 47.7128 47.7456 47.8082 47.9608 48.0607 48.3310 48.4228 48.5286 48.5831 48.7840 48.7861 48.9529 49.0416 49.2294 49.6400 49.7851 50.4402 51.0561 51.5437 52.1329 52.7787 53.0042 53.6397 53.8911 55.3827 56.8519 61.7100 65.7233 66.4821 66.8592 67.4597 67.7964 67.9779 68.3146 68.9883 70.6568 72.4586 72.9011 73.3218 74.3534 74.4715 75.0949 75.7966 78.4564 79.1424 83.4599 88.0755 89.0387 89.1194 270.5859 687.6879 689.2889 691.5965 692.8782 694.8477 695.4734 697.8937 890.4128 891.4608 899.3510 -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 -0.897751 0.495202 0.496411 0.474820 -0.874415 0.441353 -0.768590 0.507951 0.458079 0.448831 -0.867263 0.441639 -0.860391 0.430981 0.474311 -0.877414 0.434784 0.476902 -0.842511 0.458626 0.435864 0.712976 -0.399631 -0.379004 -0.421763 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 8.8978 0.5048 0.5036 0.5252 8.8744 0.5586 8.7686 0.4920 0.5419 0.5512 8.8673 0.5584 8.8604 0.5690 0.5257 8.8774 0.5652 0.5231 8.8425 0.5414 0.5641 4.2870 9.3996 9.3790 9.4218 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 -0.8978 0.4952 0.4964 0.4748 -0.8744 0.4414 -0.7686 0.5080 0.4581 0.4488 -0.8673 0.4416 -0.8604 0.4310 0.4743 -0.8774 0.4348 0.4769 -0.8425 0.4586 0.4359 0.7130 -0.3996 -0.3790 -0.4218 1.6833 0.7816 0.7793 0.7996 1.6798 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6844 0.7957 0.7907 1.6740 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0287 0.9800 1.6833 0.7816 0.7793 0.7996 1.6798 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6844 0.7957 0.7907 1.6740 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0287 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5334 0.5287 0.5495 0.2446 0.2474 0.6315 0.1682 0.7688 0.6649 0.1950 0.2111 0.7683 0.8179 0.1512 0.7795 0.7957 0.6839 0.1004 0.7901 0.6009 0.7249 0.7892 0.8802 0.9850 0.8526 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009949004 -857.899883853150 10.28218 -10.16364 0.11854 9.68679 -9.23443 0.45237 1.08207 -0.40097 0.68110 0.82619 2.10000 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:.7352,1.8007,1.2033;1.2575,1.0295,1.6556;1.2462,2.14,.3633;1.2087,-.6324,2.7958;.0984,1.6176,-2.6424;-.704,1.5269,-2.1193;-1.2934,.6778,.2176;-.1406,1.3931,.8607;.3075,.7002,-2.9234;-2.1882,.9453,.4407;1.898,-.1596,2.2612;2.1109,-.7754,1.5535;-.1068,-1.4639,3.4011;-.6489,-1.0124,4.0503;-.6821,-1.6152,2.6334;1.8036,2.5654,-.9191;2.6916,2.2726,-1.133;1.1993,2.2353,-1.6481;.5458,-1.0388,-3.1105;.5915,-1.2721,-2.175;-.2964,-1.4031,-3.3942;-1.1894,-.7714,-.0283;-1.6196,-1.5004,1.1016;-1.9407,-1.1398,-1.1287;.1774,-1.0445,-.2463; 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 809.5652200618 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 2.007e-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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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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H O H H O H H B F F F 8.8977 0.5048 0.5036 0.5252 8.8744 0.5587 8.7686 0.4920 0.5419 0.5511 8.8673 0.5583 8.8604 0.5690 0.5257 8.8775 0.5652 0.5231 8.8425 0.5414 0.5641 4.2870 9.3996 9.3790 9.4218 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 -0.8977 0.4952 0.4964 0.4748 -0.8744 0.4413 -0.7686 0.5080 0.4581 0.4489 -0.8673 0.4417 -0.8604 0.4310 0.4743 -0.8775 0.4348 0.4769 -0.8425 0.4586 0.4359 0.7130 -0.3996 -0.3790 -0.4218 1.6833 0.7816 0.7793 0.7997 1.6799 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6739 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0288 0.9800 1.6833 0.7816 0.7793 0.7997 1.6799 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7907 1.6739 0.7933 0.7981 1.7060 0.7974 0.7947 3.6450 1.0189 1.0288 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5334 0.5288 0.5495 0.2446 0.2473 0.6315 0.1683 0.7688 0.6650 0.1950 0.2111 0.7683 0.8179 0.1512 0.7795 0.7957 0.6839 0.1004 0.7901 0.6009 0.7249 0.7892 0.8802 0.9851 0.8525 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009948885 -857.899895721907 10.28520 -10.16653 0.11868 9.68583 -9.23211 0.45372 1.07932 -0.39764 0.68168 0.82743 2.10316 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:.7353,1.8007,1.2032;1.2571,1.0294,1.6557;1.2465,2.1396,.3633;1.2088,-.6327,2.7957;.0987,1.6176,-2.6422;-.7042,1.5268,-2.1201;-1.2934,.6779,.2176;-.1406,1.3934,.8606;.3084,.7001,-2.9225;-2.1881,.9456,.4405;1.8979,-.1598,2.2609;2.1105,-.7754,1.553;-.1067,-1.4644,3.4011;-.6485,-1.0123,4.0502;-.6821,-1.6156,2.6335;1.8038,2.5657,-.919;2.6912,2.272,-1.1336;1.1987,2.237,-1.648;.5461,-1.0389,-3.1101;.5913,-1.2722,-2.1746;-.2959,-1.4035,-3.3943;-1.1896,-.7713,-.0282;-1.6198,-1.5,1.1019;-1.9409,-1.1399,-1.1284;.1772,-1.0446,-.2461; 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 809.5617200062 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 2.008e-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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45.9667 46.1996 46.6041 46.8228 46.9592 47.4123 47.5113 47.7113 47.7444 47.8085 47.9591 48.0609 48.3287 48.4211 48.5284 48.5816 48.7823 48.7857 48.9523 49.0411 49.2274 49.6385 49.7861 50.4374 51.0562 51.5432 52.1332 52.7782 53.0047 53.6403 53.8902 55.3823 56.8489 61.7100 65.7239 66.4819 66.8594 67.4578 67.7957 67.9778 68.3119 68.9864 70.6556 72.4568 72.9042 73.3213 74.3530 74.4686 75.0974 75.7958 78.4551 79.1398 83.4595 88.0736 89.0377 89.1203 270.5860 687.6868 689.2890 691.5978 692.8763 694.8478 695.4718 697.8926 890.4115 891.4602 899.3494 -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 -0.897737 0.495211 0.496394 0.474793 -0.874397 0.441344 -0.768581 0.507959 0.458076 0.448848 -0.867281 0.441660 -0.860358 0.430960 0.474300 -0.877420 0.434801 0.476880 -0.842564 0.458640 0.435861 0.712985 -0.399632 -0.378960 -0.421782 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 8.8977 0.5048 0.5036 0.5252 8.8744 0.5587 8.7686 0.4920 0.5419 0.5512 8.8673 0.5583 8.8604 0.5690 0.5257 8.8774 0.5652 0.5231 8.8426 0.5414 0.5641 4.2870 9.3996 9.3790 9.4218 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 -0.8977 0.4952 0.4964 0.4748 -0.8744 0.4413 -0.7686 0.5080 0.4581 0.4488 -0.8673 0.4417 -0.8604 0.4310 0.4743 -0.8774 0.4348 0.4769 -0.8426 0.4586 0.4359 0.7130 -0.3996 -0.3790 -0.4218 1.6833 0.7816 0.7793 0.7997 1.6798 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7908 1.6740 0.7933 0.7981 1.7059 0.7974 0.7947 3.6450 1.0189 1.0288 0.9800 1.6833 0.7816 0.7793 0.7997 1.6798 0.7980 1.8615 0.7654 0.8154 0.7774 1.7018 0.7921 1.6845 0.7957 0.7908 1.6740 0.7933 0.7981 1.7059 0.7974 0.7947 3.6450 1.0189 1.0288 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5334 0.5288 0.5495 0.2446 0.2473 0.6315 0.1683 0.7688 0.6650 0.1949 0.2111 0.7683 0.8180 0.1512 0.7795 0.7957 0.6839 0.1004 0.7901 0.6009 0.7248 0.7893 0.8802 0.9851 0.8524 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009948721 -857.899898420055 10.28609 -10.16836 0.11773 9.68570 -9.23168 0.45402 1.07664 -0.39650 0.68014 0.82619 2.10000 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:.7353,1.8007,1.2032;1.2571,1.0294,1.6557;1.2465,2.1396,.3633;1.2088,-.6327,2.7957;.0987,1.6176,-2.6422;-.7042,1.5268,-2.1201;-1.2934,.6779,.2176;-.1406,1.3934,.8606;.3084,.7001,-2.9225;-2.1881,.9456,.4405;1.8979,-.1598,2.2609;2.1105,-.7754,1.553;-.1067,-1.4644,3.4011;-.6485,-1.0123,4.0502;-.6821,-1.6156,2.6335;1.8038,2.5657,-.919;2.6912,2.272,-1.1336;1.1987,2.237,-1.648;.5461,-1.0389,-3.1101;.5913,-1.2722,-2.1746;-.2959,-1.4035,-3.3943;-1.1896,-.7713,-.0282;-1.6198,-1.5,1.1019;-1.9409,-1.1399,-1.1284;.1772,-1.0446,-.2461; 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 809.5617200062 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 2.008e-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 0.023 sec Total time needed 0.034 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:.7353,1.8007,1.2032;1.2571,1.0294,1.6557;1.2465,2.1396,.3633;1.2088,-.6327,2.7957;.0987,1.6176,-2.6422;-.7042,1.5268,-2.1201;-1.2934,.6779,.2176;-.1406,1.3934,.8606;.3084,.7001,-2.9225;-2.1881,.9456,.4405;1.8979,-.1598,2.2609;2.1105,-.7754,1.553;-.1067,-1.4644,3.4011;-.6485,-1.0123,4.0502;-.6821,-1.6156,2.6335;1.8038,2.5657,-.919;2.6912,2.272,-1.1336;1.1987,2.237,-1.648;.5461,-1.0389,-3.1101;.5913,-1.2722,-2.1746;-.2959,-1.4035,-3.3943;-1.1896,-.7713,-.0282;-1.6198,-1.5,1.1019;-1.9409,-1.1399,-1.1284;.1772,-1.0446,-.2461; -857.97676899 809.56172001 -1667.53848900 -2802.42293511 1134.88444612 -1710.78894343 852.81217444 2.00605596 50.999995294084 50.999995294084 101.999990588168 -54.241414664430 -4.636355273114 -58.877769937544 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 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