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:.5029,1.9381,1.1493;1.3985,1.3751,1.209;.5038,2.545,.3187;2.6365,.1125,.4048;.8607,-3.6519,.7534;.2284,-3.2163,.1654;-1.1104,.0096,.7832;-.2287,1.2408,1.03;.3789,-4.382,1.1469;-2.0366,.0415,1.0372;2.4738,.4421,1.2945;2.0915,-.3431,1.7859;1.1853,-1.5283,2.445;.2869,-1.1949,2.3541;1.19,-2.3409,1.8953;.4503,3.3634,-.924;.0179,2.8734,-1.6744;-.0076,4.2029,-.8424;-.7156,1.9926,-2.8383;-1.1888,1.2579,-2.4099;-.064,1.5639,-3.4001;-.9057,-.6902,-.496;.4226,-.5162,-.8635;-1.2026,-2.0543,-.3677;-1.7544,-.1478,-1.4878; 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 807.9552950558 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 2.062e-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:.5029,1.9381,1.1493;1.3985,1.3751,1.209;.5038,2.545,.3187;2.6365,.1125,.4048;.8607,-3.6519,.7534;.2284,-3.2163,.1654;-1.1104,.0096,.7832;-.2287,1.2408,1.03;.3789,-4.382,1.1469;-2.0366,.0415,1.0372;2.4738,.4421,1.2945;2.0915,-.3431,1.7859;1.1853,-1.5283,2.445;.2869,-1.1949,2.3541;1.19,-2.3409,1.8953;.4503,3.3634,-.924;.0179,2.8734,-1.6744;-.0076,4.2029,-.8424;-.7156,1.9926,-2.8383;-1.1888,1.2579,-2.4099;-.064,1.5639,-3.4001;-.9057,-.6902,-.496;.4226,-.5162,-.8635;-1.2026,-2.0543,-.3677;-1.7544,-.1478,-1.4878; -857.97877255 807.95529506 -1665.93406760 -2799.54211023 1133.60804263 -1710.78139043 852.80261788 2.00606958 51.000006678945 51.000006678945 102.000013357890 -54.240105530932 -4.637044338290 -58.877149869222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6124 -681.4734 -681.4209 -531.7425 -530.9992 -530.8554 -530.8148 -530.6725 -530.4964 -530.2400 -191.9867 -35.4927 -34.2226 -34.1625 -32.2804 -31.1467 -30.8428 -30.6083 -30.5527 -30.3223 -30.0101 -17.8608 -17.4555 -17.4194 -16.9907 -16.7425 -16.5719 -16.4158 -16.0403 -15.8057 -15.1412 -15.0132 -14.0848 -13.4594 -13.2092 -13.0397 -12.7120 -12.6114 -12.5092 -12.3609 -12.0921 -11.8026 -11.7545 -11.3623 -11.2874 -10.9607 -10.6286 -10.6126 -10.4089 -10.1969 -10.0114 2.5739 3.1307 3.7423 3.8874 4.0334 5.1269 6.0282 6.1960 6.8031 7.5614 7.8060 8.2230 8.7714 9.1062 9.4515 9.8403 10.2223 10.6993 12.2526 13.4508 13.7206 15.1949 20.2714 21.2153 22.1553 22.5235 22.9998 23.4045 23.5714 23.8562 24.5830 24.8817 25.5289 25.7161 25.8440 26.1966 26.4833 26.6607 27.2882 27.6610 27.8302 28.1558 28.2862 29.5813 29.9554 30.2479 31.1409 31.1966 31.5523 31.7477 32.0937 32.2972 32.3628 32.7289 32.9731 33.2898 33.4585 33.8294 33.9320 34.5102 34.9547 35.1490 35.5484 35.7255 36.5978 36.7314 37.2438 38.0180 38.1473 38.7675 40.0258 40.5401 40.9530 42.0397 45.2191 45.9968 46.2652 46.6801 46.8802 47.3929 47.4461 47.6293 47.7483 47.7818 47.9935 48.0409 48.1137 48.3902 48.5823 48.6469 48.8441 48.8638 49.0404 49.1146 49.1674 49.5274 49.8556 50.2057 50.3314 51.2019 51.6431 52.1628 52.8250 53.1953 53.6187 54.4233 54.9419 56.8575 61.8777 66.3153 66.5868 66.7031 67.6446 68.0345 68.2454 68.5831 68.9729 70.6795 72.4697 73.2719 73.8001 74.5140 74.7509 75.3299 75.9290 78.3481 78.9686 83.5653 88.0753 88.9911 89.2926 270.6207 688.0240 689.3077 692.0008 692.9110 695.2828 695.5874 698.0674 890.8486 891.0998 899.2417 -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 -0.898970 0.497749 0.498290 0.443141 -0.850682 0.465199 -0.765001 0.504103 0.425163 0.447263 -0.866378 0.477070 -0.873496 0.433235 0.459831 -0.878852 0.474642 0.436591 -0.862132 0.480263 0.436560 0.716976 -0.401716 -0.395213 -0.403634 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 8.8990 0.5023 0.5017 0.5569 8.8507 0.5348 8.7650 0.4959 0.5748 0.5527 8.8664 0.5229 8.8735 0.5668 0.5402 8.8789 0.5254 0.5634 8.8621 0.5197 0.5634 4.2830 9.4017 9.3952 9.4036 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 -0.8990 0.4977 0.4983 0.4431 -0.8507 0.4652 -0.7650 0.5041 0.4252 0.4473 -0.8664 0.4771 -0.8735 0.4332 0.4598 -0.8789 0.4746 0.4366 -0.8621 0.4803 0.4366 0.7170 -0.4017 -0.3952 -0.4036 1.6836 0.7742 0.7792 0.7915 1.6837 0.7937 1.8690 0.7708 0.8002 0.7792 1.7062 0.7981 1.6807 0.8084 0.8126 1.6721 0.8002 0.7912 1.6928 0.7869 0.7909 3.6378 0.9968 1.0201 1.0134 1.6836 0.7742 0.7792 0.7915 1.6837 0.7937 1.8690 0.7708 0.8002 0.7792 1.7062 0.7981 1.6807 0.8084 0.8126 1.6721 0.8002 0.7912 1.6928 0.7869 0.7909 3.6378 0.9968 1.0201 1.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5019 0.5439 0.5626 0.2715 0.2313 0.7775 0.7083 0.8007 0.1433 0.2023 0.7697 0.8242 0.6103 0.1874 0.7689 0.6701 0.6165 0.7893 0.1821 0.6748 0.7915 0.1063 0.9367 0.9029 0.8677 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.009891099 -857.900683708075 7.68877 -8.34184 -0.65307 7.29833 -6.58898 0.70935 6.33568 -6.39684 -0.06116 0.96614 2.45573 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:.5019,1.937,1.15;1.3971,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3808,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; 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 807.9625274819 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 2.061e-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 0.029 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 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:.5019,1.937,1.15;1.3971,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3808,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; -857.97876482 807.96252748 -1665.94129230 -2799.55113312 1133.60984082 -1710.78653361 852.80776879 2.00606350 51.000008680913 51.000008680913 102.000017361827 -54.240910466323 -4.637107779110 -58.878018245433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6144 -681.4737 -681.4219 -531.7398 -530.9975 -530.8534 -530.8133 -530.6709 -530.4959 -530.2400 -191.9890 -35.4919 -34.2234 -34.1620 -32.2827 -31.1500 -30.8452 -30.6145 -30.5561 -30.3244 -30.0108 -17.8639 -17.4594 -17.4207 -16.9954 -16.7533 -16.5745 -16.4198 -16.0405 -15.8067 -15.1405 -15.0135 -14.0858 -13.4617 -13.2088 -13.0400 -12.7122 -12.6120 -12.5098 -12.3600 -12.0917 -11.8029 -11.7556 -11.3632 -11.2874 -10.9616 -10.6310 -10.6122 -10.4091 -10.1979 -10.0111 2.5761 3.1333 3.7466 3.8921 4.0380 5.1287 6.0364 6.1960 6.8099 7.5594 7.8065 8.2224 8.7672 9.1101 9.4529 9.8425 10.2282 10.7013 12.2486 13.4513 13.7211 15.1907 20.2748 21.2093 22.1493 22.5250 23.0045 23.4007 23.5682 23.8587 24.5810 24.8824 25.5271 25.7226 25.8388 26.1989 26.4805 26.6595 27.2864 27.6619 27.8340 28.1600 28.2877 29.5810 29.9566 30.2510 31.1406 31.1929 31.5574 31.7530 32.0964 32.3051 32.3634 32.7417 32.9729 33.2914 33.4601 33.8253 33.9316 34.5115 34.9585 35.1522 35.5443 35.7365 36.5994 36.7339 37.2400 38.0161 38.1482 38.7598 40.0249 40.5400 40.9522 42.0520 45.2184 45.9821 46.2612 46.6787 46.8780 47.4013 47.4388 47.6268 47.7476 47.7889 47.9915 48.0395 48.1078 48.3860 48.5791 48.6483 48.8443 48.8632 49.0413 49.1150 49.1643 49.5263 49.8550 50.2041 50.3212 51.2050 51.6446 52.1670 52.8296 53.1908 53.6194 54.4259 54.9368 56.8534 61.8668 66.3148 66.5816 66.7091 67.6775 68.0471 68.2534 68.5810 68.9400 70.6741 72.4846 73.2872 73.8052 74.5179 74.7455 75.3367 75.9614 78.3663 78.9986 83.5609 88.0729 88.9793 89.2900 270.6122 688.0283 689.3128 692.0068 692.9135 695.2830 695.5689 698.0727 890.8406 891.0975 899.2376 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 -0.899056 0.497759 0.498462 0.443207 -0.850684 0.465221 -0.765085 0.504138 0.425252 0.447303 -0.866499 0.477031 -0.873538 0.433168 0.459854 -0.879139 0.474672 0.436851 -0.862287 0.480437 0.436413 0.717411 -0.401900 -0.395219 -0.403771 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 8.8991 0.5022 0.5015 0.5568 8.8507 0.5348 8.7651 0.4959 0.5747 0.5527 8.8665 0.5230 8.8735 0.5668 0.5401 8.8791 0.5253 0.5631 8.8623 0.5196 0.5636 4.2826 9.4019 9.3952 9.4038 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 -0.8991 0.4978 0.4985 0.4432 -0.8507 0.4652 -0.7651 0.5041 0.4253 0.4473 -0.8665 0.4770 -0.8735 0.4332 0.4599 -0.8791 0.4747 0.4369 -0.8623 0.4804 0.4364 0.7174 -0.4019 -0.3952 -0.4038 1.6835 0.7742 0.7790 0.7915 1.6838 0.7937 1.8690 0.7708 0.8001 0.7791 1.7061 0.7981 1.6806 0.8085 0.8125 1.6718 0.8003 0.7910 1.6927 0.7869 0.7909 3.6372 0.9966 1.0201 1.0132 1.6835 0.7742 0.7790 0.7915 1.6838 0.7937 1.8690 0.7708 0.8001 0.7791 1.7061 0.7981 1.6806 0.8085 0.8125 1.6718 0.8003 0.7910 1.6927 0.7869 0.7909 3.6372 0.9966 1.0201 1.0132 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5020 0.5438 0.5625 0.2715 0.2312 0.7774 0.7083 0.8007 0.1433 0.2024 0.7696 0.8241 0.6103 0.1874 0.7689 0.6700 0.6165 0.7890 0.1821 0.6746 0.7916 0.1064 0.9365 0.9030 0.8674 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.009892131 -857.900688021720 7.69154 -8.34195 -0.65041 7.31437 -6.60146 0.71292 6.33936 -6.40963 -0.07028 0.96759 2.45941 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:.5019,1.937,1.15;1.3971,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3808,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; 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 807.9625274819 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 2.061e-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:.5019,1.937,1.15;1.3971,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3808,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; -857.97876996 807.96252748 -1665.94129745 -2799.55146107 1133.61016362 -1710.78686041 852.80809045 2.00606312 51.000008680519 51.000008680519 102.000017361039 -54.240919965065 -4.637108155402 -58.878028120467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6140 -681.4734 -681.4219 -531.7399 -530.9982 -530.8547 -530.8140 -530.6717 -530.4968 -530.2396 -191.9891 -35.4918 -34.2233 -34.1620 -32.2828 -31.1503 -30.8454 -30.6148 -30.5564 -30.3246 -30.0108 -17.8639 -17.4595 -17.4208 -16.9957 -16.7535 -16.5746 -16.4201 -16.0404 -15.8067 -15.1405 -15.0136 -14.0860 -13.4619 -13.2089 -13.0400 -12.7123 -12.6120 -12.5098 -12.3601 -12.0919 -11.8029 -11.7556 -11.3631 -11.2876 -10.9619 -10.6314 -10.6124 -10.4093 -10.1981 -10.0110 2.5760 3.1332 3.7465 3.8921 4.0380 5.1287 6.0363 6.1959 6.8098 7.5594 7.8065 8.2223 8.7671 9.1100 9.4528 9.8425 10.2281 10.7012 12.2485 13.4513 13.7211 15.1907 20.2748 21.2092 22.1492 22.5250 23.0045 23.4006 23.5681 23.8586 24.5808 24.8822 25.5271 25.7225 25.8386 26.1988 26.4803 26.6594 27.2863 27.6618 27.8339 28.1598 28.2876 29.5810 29.9566 30.2508 31.1405 31.1928 31.5572 31.7529 32.0962 32.3049 32.3632 32.7417 32.9728 33.2914 33.4600 33.8252 33.9316 34.5115 34.9584 35.1522 35.5443 35.7365 36.5994 36.7339 37.2400 38.0162 38.1482 38.7598 40.0249 40.5400 40.9522 42.0519 45.2184 45.9821 46.2612 46.6786 46.8779 47.4011 47.4386 47.6266 47.7475 47.7887 47.9913 48.0393 48.1076 48.3859 48.5791 48.6482 48.8443 48.8631 49.0412 49.1149 49.1643 49.5262 49.8549 50.2039 50.3210 51.2048 51.6445 52.1668 52.8295 53.1907 53.6193 54.4259 54.9368 56.8533 61.8667 66.3147 66.5815 66.7090 67.6773 68.0470 68.2533 68.5810 68.9399 70.6740 72.4845 73.2870 73.8050 74.5178 74.7454 75.3366 75.9612 78.3662 78.9986 83.5608 88.0729 88.9793 89.2900 270.6121 688.0280 689.3121 692.0061 692.9130 695.2828 695.5682 698.0725 890.8408 891.0977 899.2378 -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 -0.899054 0.497761 0.498462 0.443211 -0.850697 0.465226 -0.765098 0.504139 0.425257 0.447308 -0.866508 0.477034 -0.873530 0.433166 0.459853 -0.879145 0.474676 0.436854 -0.862304 0.480442 0.436421 0.717409 -0.401900 -0.395216 -0.403765 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 8.8991 0.5022 0.5015 0.5568 8.8507 0.5348 8.7651 0.4959 0.5747 0.5527 8.8665 0.5230 8.8735 0.5668 0.5401 8.8791 0.5253 0.5631 8.8623 0.5196 0.5636 4.2826 9.4019 9.3952 9.4038 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 -0.8991 0.4978 0.4985 0.4432 -0.8507 0.4652 -0.7651 0.5041 0.4253 0.4473 -0.8665 0.4770 -0.8735 0.4332 0.4599 -0.8791 0.4747 0.4369 -0.8623 0.4804 0.4364 0.7174 -0.4019 -0.3952 -0.4038 1.6835 0.7742 0.7790 0.7915 1.6838 0.7937 1.8690 0.7708 0.8001 0.7791 1.7061 0.7981 1.6806 0.8085 0.8125 1.6718 0.8003 0.7910 1.6927 0.7869 0.7909 3.6372 0.9966 1.0201 1.0132 1.6835 0.7742 0.7790 0.7915 1.6838 0.7937 1.8690 0.7708 0.8001 0.7791 1.7061 0.7981 1.6806 0.8085 0.8125 1.6718 0.8003 0.7910 1.6927 0.7869 0.7909 3.6372 0.9966 1.0201 1.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5020 0.5438 0.5625 0.2714 0.2312 0.7774 0.7083 0.8007 0.1433 0.2024 0.7696 0.8241 0.6103 0.1874 0.7689 0.6700 0.6165 0.7890 0.1821 0.6746 0.7916 0.1064 0.9365 0.9030 0.8674 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 24 21 22 21 23 21 24 -0.009892131 -857.900693167695 7.69154 -8.34195 -0.65041 7.31437 -6.60148 0.71289 6.33936 -6.40965 -0.07029 0.96757 2.45937