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:.3332,1.8979,1.4681;1.1328,1.2527,1.5971;.4432,2.295,.5337;2.6788,.4348,.6954;1.4343,-1.4511,-1.8146;1.4377,-1.9397,-.9774;-1.6273,.4139,1.2563;-.5292,1.306,1.427;.5143,-1.1854,-1.9251;-2.4301,.5834,1.7531;2.2541,.2709,1.5552;1.8808,-.6299,1.4846;1.056,-2.1692,.9608;1.1617,-2.9798,1.4637;.0922,-2.0397,.8394;.6377,2.5975,-.9745;1.4217,2.0591,-1.2051;-.1064,2.1568,-1.3985;2.6998,.7762,-1.2075;2.2728,-.0666,-1.5169;3.5014,.8919,-1.7215;-1.882,-.4076,.0618;-1.4782,-1.7492,.3225;-3.2102,-.3795,-.2789;-1.0676,.0689,-.9857; 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 823.3876540597 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.880e-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:.3332,1.8979,1.4681;1.1328,1.2527,1.5971;.4432,2.295,.5337;2.6788,.4348,.6954;1.4343,-1.4511,-1.8146;1.4377,-1.9397,-.9774;-1.6273,.4139,1.2563;-.5292,1.306,1.427;.5143,-1.1854,-1.9251;-2.4301,.5834,1.7531;2.2541,.2709,1.5552;1.8808,-.6299,1.4846;1.056,-2.1692,.9608;1.1617,-2.9798,1.4637;.0922,-2.0397,.8394;.6377,2.5975,-.9745;1.4217,2.0591,-1.2051;-.1064,2.1568,-1.3985;2.6998,.7762,-1.2075;2.2728,-.0666,-1.5169;3.5014,.8919,-1.7215;-1.882,-.4076,.0618;-1.4782,-1.7492,.3225;-3.2102,-.3795,-.2789;-1.0676,.0689,-.9857; -857.98897478 823.38765406 -1681.37662884 -2830.02780757 1148.65117873 -1710.76604766 852.77707289 2.00611168 50.999988719553 50.999988719553 101.999977439107 -54.238857845040 -4.639080937213 -58.877938782253 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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-530.9636 -530.8610 -530.8355 -530.5014 -191.8768 -35.3729 -34.1463 -33.9722 -32.3261 -31.3209 -31.1579 -30.8919 -30.7787 -30.5243 -30.2091 -17.7192 -17.4599 -17.4069 -17.1978 -17.1372 -16.7819 -16.6784 -16.5293 -15.6933 -15.0967 -14.8800 -14.0295 -13.8567 -13.4730 -13.0276 -12.8322 -12.7663 -12.6082 -12.4829 -12.1615 -11.8764 -11.7648 -11.2290 -11.0713 -10.9711 -10.9404 -10.7366 -10.6975 -10.5953 -10.2665 2.1209 3.1055 3.6991 4.1641 4.4931 5.0797 6.5635 6.6880 6.7744 7.1840 7.5639 8.1641 8.4876 8.7350 9.0368 9.3175 9.6854 10.9384 12.5873 12.7662 14.2740 15.2722 20.3470 21.0768 22.2353 22.5258 23.1303 23.3729 23.5643 23.9388 24.3274 24.4027 25.2831 25.5405 25.5657 26.1229 26.6553 26.8222 27.0725 27.6654 28.1463 28.3351 29.1324 29.5900 29.9068 30.3743 30.5679 30.9320 31.0855 31.1494 31.5153 32.2904 32.3789 32.9607 33.2023 33.3581 33.8288 34.0766 34.7016 35.0507 35.5046 35.6891 35.7505 36.5609 36.7613 36.9866 37.6864 37.7620 38.1757 39.2332 39.6317 40.3951 41.1636 42.1919 45.0988 45.7782 46.2622 46.4654 46.6339 46.9042 47.3744 47.4201 47.5797 47.7273 47.7662 47.8370 47.8816 48.0428 48.1376 48.3166 48.3993 48.6250 48.9388 49.0250 49.4178 49.4910 50.2113 50.8127 51.1475 51.4580 51.5778 51.8777 52.6751 52.8727 53.7195 53.9153 54.5692 56.8428 61.7048 64.8780 65.6123 65.9438 66.7885 67.4892 69.0021 69.2597 69.4222 71.0675 72.1693 72.4909 73.1673 73.4033 73.8774 75.0117 75.7524 77.6067 79.8881 83.1697 87.9158 89.1158 89.4971 270.8523 686.9231 690.5942 691.3892 693.3328 694.0534 695.5334 697.8224 890.0511 891.4051 898.9077 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 -0.890198 0.490440 0.486915 0.451183 -0.863187 0.449299 -0.771543 0.513799 0.454385 0.455812 -0.886632 0.461176 -0.884456 0.440682 0.486784 -0.862461 0.459490 0.449017 -0.888159 0.465769 0.437481 0.740322 -0.414368 -0.361562 -0.419988 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 8.8902 0.5096 0.5131 0.5488 8.8632 0.5507 8.7715 0.4862 0.5456 0.5442 8.8866 0.5388 8.8845 0.5593 0.5132 8.8625 0.5405 0.5510 8.8882 0.5342 0.5625 4.2597 9.4144 9.3616 9.4200 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 -0.8902 0.4904 0.4869 0.4512 -0.8632 0.4493 -0.7715 0.5138 0.4544 0.4558 -0.8866 0.4612 -0.8845 0.4407 0.4868 -0.8625 0.4595 0.4490 -0.8882 0.4658 0.4375 0.7403 -0.4144 -0.3616 -0.4200 1.6978 0.7862 0.7924 0.8130 1.6946 0.8117 1.8563 0.7554 0.7939 0.7737 1.6844 0.8077 1.6824 0.7893 0.7804 1.7061 0.8094 0.7943 1.6771 0.8089 0.7915 3.5954 0.9958 1.0534 0.9814 1.6978 0.7862 0.7924 0.8130 1.6946 0.8117 1.8563 0.7554 0.7939 0.7737 1.6844 0.8077 1.6824 0.7893 0.7804 1.7061 0.8094 0.7943 1.6771 0.8089 0.7915 3.5954 0.9958 1.0534 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5404 0.5660 0.5183 0.2450 0.2251 0.7061 0.1053 0.7188 0.7491 0.1871 0.2308 0.7612 0.8246 0.6835 0.1224 0.7869 0.6414 0.1304 0.6788 0.7611 0.1282 0.6179 0.7885 0.8243 1.0172 0.8654 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 22 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010518123 -857.906212344366 19.87147 -18.25816 1.61331 4.45787 -4.79430 -0.33644 1.64286 -1.35845 0.28442 1.67238 4.25084 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:.3311,1.8984,1.468;1.1321,1.2547,1.5966;.4389,2.2952,.5332;2.6786,.4344,.6935;1.435,-1.4502,-1.8121;1.4368,-1.937,-.9738;-1.6299,.4137,1.2575;-.5304,1.3055,1.4284;.5148,-1.1864,-1.925;-2.4325,.5832,1.7546;2.2539,.2715,1.5534;1.8796,-.6288,1.4832;1.0559,-2.1676,.9584;1.1642,-2.9793,1.4581;.0922,-2.0401,.8385;.6416,2.5964,-.9736;1.4257,2.0582,-1.2045;-.102,2.1545,-1.3978;2.7013,.7755,-1.2082;2.2716,-.0668,-1.5169;3.5026,.8891,-1.7229;-1.8834,-.408,.0629;-1.4772,-1.7489,.3238;-3.2109,-.3819,-.279;-1.0683,.0717,-.9833; 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 823.4834263268 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.881e-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:.3311,1.8984,1.468;1.1321,1.2547,1.5966;.4389,2.2952,.5332;2.6786,.4344,.6935;1.435,-1.4502,-1.8121;1.4368,-1.937,-.9738;-1.6299,.4137,1.2575;-.5304,1.3055,1.4284;.5148,-1.1864,-1.925;-2.4325,.5832,1.7546;2.2539,.2715,1.5534;1.8796,-.6288,1.4832;1.0559,-2.1676,.9584;1.1642,-2.9793,1.4581;.0922,-2.0401,.8385;.6416,2.5964,-.9736;1.4257,2.0582,-1.2045;-.102,2.1545,-1.3978;2.7013,.7755,-1.2082;2.2716,-.0668,-1.5169;3.5026,.8891,-1.7229;-1.8834,-.408,.0629;-1.4772,-1.7489,.3238;-3.2109,-.3819,-.279;-1.0683,.0717,-.9833; -857.98903872 823.48342633 -1681.47246505 -2830.21927747 1148.74681242 -1710.76727647 852.77823775 2.00611038 50.999990200847 50.999990200847 101.999980401694 -54.239099970780 -4.639170700016 -58.878270670796 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.4663 46.6328 46.9093 47.3709 47.4210 47.5775 47.7273 47.7682 47.8376 47.8810 48.0448 48.1385 48.3165 48.3968 48.6219 48.9351 49.0265 49.4109 49.4793 50.2105 50.8182 51.1497 51.4620 51.5783 51.8807 52.6791 52.8750 53.7197 53.9136 54.5622 56.8476 61.6998 64.8808 65.6361 65.9333 66.7963 67.4993 69.0066 69.2745 69.4428 71.0664 72.1461 72.5037 73.1871 73.4110 73.8915 75.0502 75.7952 77.5914 79.8669 83.1628 87.9180 89.1087 89.4960 270.8516 686.9275 690.5979 691.4111 693.3388 694.0727 695.5386 697.8153 890.0412 891.4092 898.9104 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 -0.890127 0.490436 0.487051 0.451221 -0.863305 0.449492 -0.771547 0.513796 0.454273 0.455669 -0.886770 0.461155 -0.884381 0.440771 0.486903 -0.862593 0.459603 0.448870 -0.888300 0.465849 0.437481 0.740372 -0.414368 -0.361108 -0.420444 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 8.8901 0.5096 0.5129 0.5488 8.8633 0.5505 8.7715 0.4862 0.5457 0.5443 8.8868 0.5388 8.8844 0.5592 0.5131 8.8626 0.5404 0.5511 8.8883 0.5342 0.5625 4.2596 9.4144 9.3611 9.4204 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 -0.8901 0.4904 0.4871 0.4512 -0.8633 0.4495 -0.7715 0.5138 0.4543 0.4557 -0.8868 0.4612 -0.8844 0.4408 0.4869 -0.8626 0.4596 0.4489 -0.8883 0.4658 0.4375 0.7404 -0.4144 -0.3611 -0.4204 1.6980 0.7862 0.7922 0.8130 1.6946 0.8117 1.8562 0.7555 0.7938 0.7738 1.6842 0.8077 1.6829 0.7892 0.7803 1.7060 0.8094 0.7944 1.6770 0.8087 0.7916 3.5953 0.9957 1.0541 0.9807 1.6980 0.7862 0.7922 0.8130 1.6946 0.8117 1.8562 0.7555 0.7938 0.7738 1.6842 0.8077 1.6829 0.7892 0.7803 1.7060 0.8094 0.7944 1.6770 0.8087 0.7916 3.5953 0.9957 1.0541 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5407 0.5657 0.5186 0.2448 0.2252 0.7060 0.1055 0.7179 0.7495 0.1875 0.2307 0.7613 0.8246 0.6836 0.1222 0.7868 0.6412 0.1305 0.6785 0.7611 0.1285 0.6173 0.7884 0.8242 1.0178 0.8648 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 22 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010521595 -857.906217764746 19.87359 -18.26446 1.60913 4.45393 -4.79723 -0.34331 1.63068 -1.34929 0.28139 1.66924 4.24286 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:.3245,1.8999,1.4681;1.124,1.2549,1.5989;.4377,2.2957,.5327;2.6757,.4386,.6869;1.4352,-1.4467,-1.8033;1.4327,-1.9247,-.9595;-1.6394,.4138,1.2622;-.5378,1.3104,1.4265;.5146,-1.1864,-1.9228;-2.4415,.5825,1.7607;2.2529,.2747,1.5477;1.879,-.6254,1.4765;1.0572,-2.1632,.9473;1.1729,-2.9788,1.437;.0928,-2.0374,.8357;.6513,2.5916,-.9709;1.4393,2.0566,-1.1981;-.0868,2.1414,-1.3972;2.7047,.7727,-1.2133;2.2717,-.0723,-1.515;3.5073,.879,-1.7273;-1.8881,-.4093,.0672;-1.4727,-1.7476,.3277;-3.2132,-.3926,-.2782;-1.0725,.0799,-.9766; 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 823.8491659958 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.881e-02 Time for diagonalization 0.011 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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46.2362 46.4611 46.6191 46.9180 47.3543 47.4200 47.5718 47.7244 47.7739 47.8280 47.8776 48.0417 48.1378 48.3221 48.3957 48.6198 48.9239 49.0292 49.3968 49.4510 50.2074 50.8326 51.1572 51.4717 51.5844 51.8872 52.6768 52.8822 53.7263 53.9133 54.5421 56.8575 61.6986 64.8724 65.7409 65.8922 66.8073 67.5052 69.0094 69.3213 69.4707 71.0636 72.1141 72.5622 73.2291 73.4503 73.9147 75.2025 75.8894 77.5240 79.7700 83.1487 87.9058 89.0866 89.5084 270.8377 686.9454 690.6068 691.4954 693.3585 694.1469 695.5564 697.7855 890.0113 891.4172 898.9054 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 -0.889950 0.490349 0.487274 0.451014 -0.864203 0.450338 -0.771348 0.513966 0.453986 0.455245 -0.886967 0.461000 -0.884775 0.441473 0.487708 -0.863051 0.460056 0.448609 -0.889038 0.466153 0.437475 0.740560 -0.414493 -0.359593 -0.421786 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 8.8899 0.5097 0.5127 0.5490 8.8642 0.5497 8.7713 0.4860 0.5460 0.5448 8.8870 0.5390 8.8848 0.5585 0.5123 8.8631 0.5399 0.5514 8.8890 0.5338 0.5625 4.2594 9.4145 9.3596 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 -0.8899 0.4903 0.4873 0.4510 -0.8642 0.4503 -0.7713 0.5140 0.4540 0.4552 -0.8870 0.4610 -0.8848 0.4415 0.4877 -0.8631 0.4601 0.4486 -0.8890 0.4662 0.4375 0.7406 -0.4145 -0.3596 -0.4218 1.6984 0.7865 0.7919 0.8134 1.6942 0.8118 1.8565 0.7557 0.7939 0.7742 1.6839 0.8075 1.6841 0.7887 0.7795 1.7059 0.8091 0.7949 1.6765 0.8083 0.7916 3.5948 0.9955 1.0563 0.9786 1.6984 0.7865 0.7919 0.8134 1.6942 0.8118 1.8565 0.7557 0.7939 0.7742 1.6839 0.8075 1.6841 0.7887 0.7795 1.7059 0.8091 0.7949 1.6765 0.8083 0.7916 3.5948 0.9955 1.0563 0.9786 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5417 0.5644 0.5192 0.2440 0.2263 0.7056 0.1063 0.7141 0.7503 0.1894 0.2301 0.7616 0.8252 0.6842 0.1215 0.7861 0.6397 0.1313 0.6774 0.7608 0.1294 0.6148 0.7883 0.8231 1.0200 0.8626 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 22 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010537007 -857.906243426731 19.89381 -18.28827 1.60554 4.45174 -4.81009 -0.35835 1.59961 -1.31491 0.28470 1.66950 4.24353 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:.3237,1.9004,1.4679;1.1243,1.2574,1.5986;.4368,2.2947,.5316;2.6754,.4409,.6879;1.4347,-1.4461,-1.801;1.4304,-1.9223,-.9557;-1.6411,.4145,1.2625;-.5376,1.3096,1.4288;.5147,-1.1851,-1.9229;-2.443,.5826,1.7612;2.2521,.2759,1.5483;1.8795,-.6246,1.4764;1.0577,-2.1623,.9454;1.1753,-2.9805,1.4314;.0926,-2.037,.8349;.6534,2.5898,-.9707;1.4414,2.0544,-1.1972;-.0844,2.1401,-1.3977;2.7065,.7707,-1.2122;2.2689,-.0707,-1.5176;3.5083,.8764,-1.7276;-1.8886,-.4089,.0677;-1.4717,-1.7469,.3281;-3.2138,-.3952,-.2777;-1.0744,.0795,-.9776; 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 823.9101394960 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.883e-02 Time for diagonalization 0.013 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 0.033 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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46.2566 46.4632 46.6128 46.9154 47.3584 47.4199 47.5697 47.7260 47.7741 47.8284 47.8778 48.0413 48.1491 48.3216 48.3929 48.6225 48.9263 49.0314 49.4100 49.4535 50.2081 50.8287 51.1407 51.4716 51.5794 51.8825 52.6814 52.8802 53.7330 53.9119 54.5417 56.8539 61.7129 64.8582 65.7685 65.8917 66.8132 67.5053 68.9956 69.3145 69.4536 71.0671 72.1148 72.5776 73.2288 73.4480 73.9266 75.2122 75.8916 77.5404 79.7658 83.1550 87.8866 89.0917 89.5167 270.8405 686.9476 690.6031 691.5172 693.3628 694.1525 695.5558 697.7830 890.0146 891.4189 898.8961 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 -0.889834 0.490329 0.487319 0.451196 -0.864550 0.450509 -0.771378 0.513985 0.453830 0.455356 -0.887169 0.461047 -0.884530 0.441446 0.487737 -0.863083 0.460001 0.448655 -0.889175 0.466217 0.437525 0.740429 -0.414568 -0.359515 -0.421779 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 0.5418 0.5641 0.5195 0.2439 0.2265 0.7054 0.1062 0.7131 0.7504 0.1897 0.2299 0.7615 0.8256 0.6844 0.1213 0.7861 0.6394 0.1315 0.6771 0.7607 0.1297 0.6144 0.7883 0.8227 1.0201 0.8627 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 22 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010539231 -857.906252041118 19.89757 -18.29296 1.60461 4.45721 -4.81152 -0.35431 1.59445 -1.31288 0.28156 1.66721 4.23772 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:.3239,1.901,1.4675;1.1249,1.2597,1.5978;.4373,2.2929,.5297;2.6764,.4426,.6899;1.4306,-1.4441,-1.7995;1.425,-1.9193,-.953;-1.6419,.4161,1.2611;-.5367,1.3094,1.4317;.5117,-1.1805,-1.923;-2.4439,.5832,1.7598;2.252,.2784,1.5501;1.8817,-.6232,1.4795;1.059,-2.1614,.9435;1.1785,-2.9841,1.4232;.0925,-2.0366,.8339;.6544,2.5871,-.971;1.4415,2.0507,-1.1991;-.0849,2.1413,-1.3984;2.7069,.7699,-1.2115;2.2734,-.0746,-1.5137;3.5098,.8756,-1.7256;-1.8885,-.4086,.0678;-1.4695,-1.7462,.329;-3.2147,-.3986,-.2757;-1.0779,.0764,-.9809; 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 823.9894745549 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.886e-02 Time for diagonalization 0.031 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 0.039 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:.3241,1.9014,1.467;1.1226,1.2572,1.5991;.4411,2.2929,.5292;2.6776,.4429,.6915;1.4299,-1.4433,-1.7988;1.423,-1.9172,-.9515;-1.6423,.417,1.2599;-.5384,1.313,1.4283;.5113,-1.1792,-1.9239;-2.4444,.5835,1.7588;2.2529,.2793,1.5516;1.8831,-.6225,1.4815;1.0599,-2.1616,.9416;1.1789,-2.9854,1.419;.0933,-2.0353,.8337;.6552,2.5855,-.9712;1.4424,2.0488,-1.1988;-.0845,2.1409,-1.3993;2.7084,.7691,-1.2095;2.2707,-.0722,-1.5147;3.5105,.8742,-1.725;-1.8892,-.4094,.0683;-1.4674,-1.7464,.3308;-3.2162,-.4017,-.273;-1.0811,.0759,-.9817; 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 823.9782523167 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.886e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.4620 46.6083 46.9121 47.3629 47.4216 47.5695 47.7245 47.7746 47.8345 47.8741 48.0428 48.1503 48.3236 48.3928 48.6312 48.9293 49.0305 49.4222 49.4622 50.2120 50.8212 51.1319 51.4753 51.5705 51.8736 52.6842 52.8802 53.7299 53.9018 54.5440 56.8460 61.7511 64.8453 65.8197 65.9174 66.8377 67.4632 68.9804 69.3142 69.4363 71.0776 72.1322 72.6108 73.2237 73.4279 73.9162 75.2066 75.9225 77.5867 79.7548 83.1751 87.8565 89.1012 89.5138 270.8557 686.9528 690.5981 691.5562 693.3578 694.1595 695.5481 697.7813 890.0242 891.4122 898.8763 -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 -0.889756 0.490343 0.487448 0.451298 -0.865353 0.450607 -0.770829 0.513879 0.453729 0.455546 -0.886875 0.461018 -0.884557 0.441326 0.487810 -0.863240 0.460280 0.448879 -0.889241 0.466250 0.437554 0.740094 -0.415096 -0.360312 -0.420802 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 -0.0000 0.5421 0.5633 0.5202 0.2438 0.2270 0.7054 0.1061 0.7116 0.7503 0.1902 0.1006 0.2294 0.7614 0.8271 0.6850 0.1205 0.7861 0.6385 0.1322 0.6763 0.7608 0.1303 0.6140 0.7883 0.8211 1.0189 0.8644 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 5 12 6 7 6 9 6 21 10 11 11 12 12 13 12 14 14 22 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010540588 -857.906259437903 19.91043 -18.30052 1.60991 4.47764 -4.82020 -0.34257 1.58332 -1.30636 0.27696 1.66909 4.24249 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:.3241,1.9014,1.467;1.1226,1.2572,1.5991;.4411,2.2929,.5292;2.6776,.4429,.6915;1.4299,-1.4433,-1.7988;1.423,-1.9172,-.9515;-1.6423,.417,1.2599;-.5384,1.313,1.4283;.5113,-1.1792,-1.9239;-2.4444,.5835,1.7588;2.2529,.2793,1.5516;1.8831,-.6225,1.4815;1.0599,-2.1616,.9416;1.1789,-2.9854,1.419;.0933,-2.0353,.8337;.6552,2.5855,-.9712;1.4424,2.0488,-1.1988;-.0845,2.1409,-1.3993;2.7084,.7691,-1.2095;2.2707,-.0722,-1.5147;3.5105,.8742,-1.725;-1.8892,-.4094,.0683;-1.4674,-1.7464,.3308;-3.2162,-.4017,-.273;-1.0811,.0759,-.9817; 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 823.9782523167 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.886e-02 Time for diagonalization 0.011 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 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