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:.621,1.385,1.8201;1.2042,.5711,1.974;.9777,1.8359,.9203;1.388,-1.4578,1.8023;2.6556,-.2805,-.7944;2.0499,-.9255,-1.2448;-1.6297,.4689,1.1745;-.3232,1.0303,1.6118;3.5356,-.437,-1.1433;-2.2828,.3996,1.8753;2.0486,-.7603,1.8659;2.4202,-.6819,.9635;-.876,2.3905,-1.6879;-1.2165,1.4925,-1.5386;-1.5176,2.9745,-1.2782;1.4185,2.2653,-.3357;.6221,2.3909,-.9114;1.9247,1.5205,-.7039;.94,-2.0438,-1.7607;.3621,-1.6905,-2.444;.3569,-2.1276,-.9898;-1.7107,-.663,.2447;-1.5398,-.1757,-1.0743;-.6315,-1.5632,.495;-2.9082,-1.324,.3627; 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 821.5183700684 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 2.027e-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:.621,1.385,1.8201;1.2042,.5711,1.974;.9777,1.8359,.9203;1.388,-1.4578,1.8023;2.6556,-.2805,-.7944;2.0499,-.9255,-1.2448;-1.6297,.4689,1.1745;-.3232,1.0303,1.6118;3.5356,-.437,-1.1433;-2.2828,.3996,1.8753;2.0486,-.7603,1.8659;2.4202,-.6819,.9635;-.876,2.3905,-1.6879;-1.2165,1.4925,-1.5386;-1.5176,2.9745,-1.2782;1.4185,2.2653,-.3357;.6221,2.3909,-.9114;1.9247,1.5205,-.7039;.94,-2.0438,-1.7607;.3621,-1.6905,-2.444;.3569,-2.1276,-.9898;-1.7107,-.663,.2447;-1.5398,-.1757,-1.0743;-.6315,-1.5632,.495;-2.9082,-1.324,.3627; -857.98506072 821.51837007 -1679.50343078 -2826.19219545 1146.68876466 -1710.76655254 852.78149182 2.00610188 50.999995447903 50.999995447903 101.999990895806 -54.237769127067 -4.638083466552 -58.875852593618 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 -681.7255 -681.7203 -681.1385 -531.7419 -531.1861 -531.0107 -531.0017 -530.8341 -530.7282 -530.5664 -192.0168 -35.5127 -34.3046 -34.0843 -32.3237 -31.3271 -31.0260 -30.9160 -30.7100 -30.4933 -30.2444 -17.6761 -17.5019 -17.4439 -17.1828 -16.8555 -16.7907 -16.7427 -16.6222 -15.7784 -15.1505 -14.9804 -14.0620 -13.7864 -13.2752 -13.1852 -13.0460 -12.8828 -12.6615 -12.4126 -12.2331 -11.9783 -11.8146 -11.3583 -11.0632 -11.0231 -10.7921 -10.7680 -10.7124 -10.4430 -10.3440 2.1835 3.3048 3.6811 3.7573 4.1842 5.2159 6.2369 6.6046 6.7297 7.1196 7.5369 8.2182 8.4805 8.8023 9.0521 9.3440 9.7790 10.5816 12.4879 12.7797 13.8350 15.1067 20.4307 20.7315 22.2477 22.4660 22.9410 23.1461 23.7024 23.9099 24.2129 24.5424 25.0452 25.3746 25.7620 26.1266 26.4903 26.9896 27.2559 27.3162 27.8636 28.0141 28.9506 29.2015 29.6173 30.3993 30.4657 30.8486 31.3358 31.7654 31.7746 31.9899 32.0885 32.4238 32.6263 33.0219 33.7125 34.3467 34.5785 34.7262 35.4233 35.8060 36.1061 36.3561 36.4614 37.2246 37.2808 37.6342 38.1480 38.7590 38.9475 40.6231 41.2129 41.5850 44.9606 45.8840 45.9761 46.3795 46.7272 46.8429 47.2855 47.5898 47.6608 47.6891 47.7850 47.8171 47.9730 48.1613 48.2390 48.3417 48.5233 48.6336 49.0722 49.0851 49.1377 49.2397 49.6578 50.7041 50.8853 51.1749 51.3947 51.9861 52.3437 52.7663 53.5032 53.7366 54.3519 56.4582 61.8924 64.8214 66.1026 66.5986 66.7418 68.1171 68.5531 68.9199 69.3691 70.7362 72.0966 72.7329 73.0143 73.6593 74.3640 74.9649 75.2208 77.8290 79.5643 82.9647 87.6480 89.0833 89.2471 270.6266 687.1716 690.3172 691.3710 693.2532 694.1744 695.5180 697.9334 889.6588 891.1403 898.5792 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 -0.893016 0.485523 0.492474 0.442958 -0.884413 0.467210 -0.763518 0.505782 0.437739 0.453280 -0.858663 0.454653 -0.861035 0.471140 0.431771 -0.897103 0.470450 0.456761 -0.854146 0.441478 0.471460 0.729318 -0.413103 -0.425367 -0.361632 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 8.8930 0.5145 0.5075 0.5570 8.8844 0.5328 8.7635 0.4942 0.5623 0.5467 8.8587 0.5453 8.8610 0.5289 0.5682 8.8971 0.5295 0.5432 8.8541 0.5585 0.5285 4.2707 9.4131 9.4254 9.3616 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 -0.8930 0.4855 0.4925 0.4430 -0.8844 0.4672 -0.7635 0.5058 0.4377 0.4533 -0.8587 0.4547 -0.8610 0.4711 0.4318 -0.8971 0.4705 0.4568 -0.8541 0.4415 0.4715 0.7293 -0.4131 -0.4254 -0.3616 1.6912 0.7946 0.7779 0.7976 1.6817 0.8073 1.8673 0.7681 0.7906 0.7752 1.7050 0.8146 1.6849 0.7942 0.7951 1.6756 0.8059 0.8069 1.7039 0.7903 0.7909 3.6113 0.9948 0.9817 1.0539 1.6912 0.7946 0.7779 0.7976 1.6817 0.8073 1.8673 0.7681 0.7906 0.7752 1.7050 0.8146 1.6849 0.7942 0.7951 1.6756 0.8059 0.8069 1.7039 0.7903 0.7909 3.6113 0.9948 0.9817 1.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5788 0.4949 0.5413 0.2151 0.2825 0.7694 0.6239 0.7885 0.1321 0.1004 0.1806 0.2195 0.7633 0.8436 0.6805 0.6848 0.7952 0.1690 0.1033 0.6350 0.7038 0.7845 0.6984 0.8425 0.8243 1.0188 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010302452 -857.903712349120 16.11944 -15.24069 0.87875 8.26351 -7.87063 0.39288 -1.11508 0.88141 -0.23367 0.99053 2.51773 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:.6178,1.3847,1.8205;1.2009,.5691,1.9726;.9744,1.8358,.9205;1.3887,-1.4601,1.8058;2.6534,-.2818,-.7948;2.0435,-.9226,-1.2452;-1.6349,.4734,1.1723;-.3273,1.031,1.6132;3.5312,-.44,-1.1482;-2.2909,.3997,1.8691;2.0455,-.759,1.8671;2.4177,-.6819,.9651;-.871,2.3877,-1.6884;-1.2174,1.4922,-1.5395;-1.509,2.9754,-1.2787;1.4213,2.2628,-.3349;.625,2.3885,-.9106;1.9258,1.5165,-.7022;.9343,-2.0394,-1.7629;.3601,-1.688,-2.4485;.3484,-2.1176,-.9944;-1.7044,-.6633,.2479;-1.5374,-.1819,-1.074;-.6141,-1.5487,.5013;-2.8925,-1.3384,.3702; 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 822.2615918974 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 2.029e-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:.6178,1.3847,1.8205;1.2009,.5691,1.9726;.9744,1.8358,.9205;1.3887,-1.4601,1.8058;2.6534,-.2818,-.7948;2.0435,-.9226,-1.2452;-1.6349,.4734,1.1723;-.3273,1.031,1.6132;3.5312,-.44,-1.1482;-2.2909,.3997,1.8691;2.0455,-.759,1.8671;2.4177,-.6819,.9651;-.871,2.3877,-1.6884;-1.2174,1.4922,-1.5395;-1.509,2.9754,-1.2787;1.4213,2.2628,-.3349;.625,2.3885,-.9106;1.9258,1.5165,-.7022;.9343,-2.0394,-1.7629;.3601,-1.688,-2.4485;.3484,-2.1176,-.9944;-1.7044,-.6633,.2479;-1.5374,-.1819,-1.074;-.6141,-1.5487,.5013;-2.8925,-1.3384,.3702; -857.98536590 822.26159190 -1680.24695780 -2827.68043861 1147.43348081 -1710.77667272 852.79130682 2.00609066 50.999989667601 50.999989667601 101.999979335201 -54.238939263566 -4.638321840629 -58.877261104195 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 -681.7263 -681.7240 -681.1558 -531.7347 -531.1756 -531.0032 -530.9870 -530.8216 -530.7368 -530.5639 -192.0156 -35.5214 -34.3040 -34.1030 -32.3081 -31.3236 -31.0245 -30.9172 -30.7108 -30.4936 -30.2492 -17.6641 -17.5022 -17.4289 -17.1786 -16.8493 -16.7911 -16.7404 -16.6219 -15.7876 -15.1545 -14.9898 -14.0594 -13.7852 -13.2793 -13.1827 -13.0546 -12.8809 -12.6596 -12.4150 -12.2265 -11.9809 -11.8208 -11.3676 -11.0717 -11.0151 -10.7853 -10.7618 -10.7061 -10.4452 -10.3469 2.1991 3.3049 3.6967 3.7725 4.1956 5.2291 6.2520 6.5972 6.7364 7.1278 7.5371 8.2308 8.4915 8.7994 9.0718 9.3731 9.7805 10.5822 12.4823 12.7850 13.8521 15.1163 20.4417 20.7352 22.2550 22.4754 22.9552 23.1433 23.7110 23.9177 24.2142 24.5571 25.0471 25.3789 25.7781 26.1395 26.4958 26.9842 27.2563 27.3088 27.8643 28.0100 28.9513 29.2129 29.6253 30.4116 30.4848 30.8554 31.3383 31.7465 31.7933 31.9756 32.1107 32.4224 32.6243 33.0190 33.7307 34.3701 34.5891 34.7496 35.4322 35.8257 36.0966 36.3771 36.4621 37.2298 37.3196 37.6684 38.1196 38.7622 38.9717 40.5875 41.1991 41.5601 44.9573 45.9073 45.9708 46.3917 46.7367 46.8626 47.2861 47.5940 47.6650 47.6904 47.7941 47.8215 47.9763 48.1701 48.2354 48.3436 48.5226 48.6465 49.0813 49.0944 49.1556 49.2505 49.6587 50.7184 50.8821 51.1772 51.4087 51.9940 52.3368 52.7911 53.5193 53.7479 54.3601 56.4810 61.9035 64.8631 66.1274 66.6109 66.8204 68.1106 68.5617 68.9605 69.3903 70.7556 72.1202 72.7709 73.0151 73.6679 74.3507 74.9923 75.1942 77.8135 79.5240 82.9762 87.6479 89.0946 89.2787 270.6237 687.2063 690.3150 691.3721 693.2903 694.2003 695.5346 697.9463 889.6640 891.1425 898.5961 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 -0.893251 0.485719 0.492251 0.443409 -0.884440 0.467188 -0.763309 0.506010 0.437700 0.453371 -0.858769 0.454902 -0.860648 0.471148 0.431791 -0.897309 0.470307 0.456809 -0.854466 0.441175 0.472176 0.728360 -0.413604 -0.425775 -0.360746 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 8.8933 0.5143 0.5077 0.5566 8.8844 0.5328 8.7633 0.4940 0.5623 0.5466 8.8588 0.5451 8.8606 0.5289 0.5682 8.8973 0.5297 0.5432 8.8545 0.5588 0.5278 4.2716 9.4136 9.4258 9.3607 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 -0.8933 0.4857 0.4923 0.4434 -0.8844 0.4672 -0.7633 0.5060 0.4377 0.4534 -0.8588 0.4549 -0.8606 0.4711 0.4318 -0.8973 0.4703 0.4568 -0.8545 0.4412 0.4722 0.7284 -0.4136 -0.4258 -0.3607 1.6911 0.7942 0.7782 0.7974 1.6817 0.8074 1.8677 0.7678 0.7906 0.7751 1.7053 0.8144 1.6853 0.7941 0.7951 1.6755 0.8059 0.8070 1.7038 0.7906 0.7903 3.6127 0.9941 0.9812 1.0554 1.6911 0.7942 0.7782 0.7974 1.6817 0.8074 1.8677 0.7678 0.7906 0.7751 1.7053 0.8144 1.6853 0.7941 0.7951 1.6755 0.8059 0.8070 1.7038 0.7906 0.7903 3.6127 0.9941 0.9812 1.0554 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5777 0.4951 0.5415 0.2157 0.2825 0.7688 0.6237 0.7886 0.1316 0.1010 0.1809 0.2189 0.7632 0.8445 0.6806 0.6855 0.7951 0.1689 0.1026 0.6352 0.7033 0.7847 0.6975 0.8424 0.8228 1.0202 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010319335 -857.903772035673 16.02688 -15.17384 0.85304 8.27535 -7.88283 0.39252 -1.15556 0.91254 -0.24302 0.96996 2.46543 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:.6031,1.3817,1.8228;1.177,.554,1.9715;.9713,1.8289,.9257;1.3927,-1.4625,1.8232;2.6389,-.2866,-.8026;2.0222,-.9226,-1.2498;-1.6593,.4919,1.1627;-.348,1.0428,1.6152;3.5119,-.4494,-1.1651;-2.33,.403,1.8425;2.0375,-.7498,1.8727;2.4071,-.6791,.97;-.8518,2.3807,-1.6927;-1.214,1.4918,-1.5468;-1.4775,2.9779,-1.2778;1.4306,2.2509,-.3304;.6378,2.3682,-.9125;1.9375,1.5016,-.6886;.906,-2.0212,-1.7805;.3373,-1.6698,-2.4674;.3229,-2.0758,-1.0089;-1.6751,-.6657,.2615;-1.5294,-.2057,-1.0724;-.5366,-1.4877,.5311;-2.8229,-1.4034,.3998; 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 824.9277187940 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 2.054e-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:.6031,1.3817,1.8228;1.177,.554,1.9715;.9713,1.8289,.9257;1.3927,-1.4625,1.8232;2.6389,-.2866,-.8026;2.0222,-.9226,-1.2498;-1.6593,.4919,1.1627;-.348,1.0428,1.6152;3.5119,-.4494,-1.1651;-2.33,.403,1.8425;2.0375,-.7498,1.8727;2.4071,-.6791,.97;-.8518,2.3807,-1.6927;-1.214,1.4918,-1.5468;-1.4775,2.9779,-1.2778;1.4306,2.2509,-.3304;.6378,2.3682,-.9125;1.9375,1.5016,-.6886;.906,-2.0212,-1.7805;.3373,-1.6698,-2.4674;.3229,-2.0758,-1.0089;-1.6751,-.6657,.2615;-1.5294,-.2057,-1.0724;-.5366,-1.4877,.5311;-2.8229,-1.4034,.3998; -857.98617646 824.92771879 -1682.91389525 -2833.01890908 1150.10501382 -1710.78019306 852.79401660 2.00608841 50.999982676172 50.999982676172 101.999965352345 -54.239125128201 -4.638771871568 -58.877896999770 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 -681.7547 -681.7248 -681.2115 -531.7030 -531.1470 -530.9999 -530.9492 -530.7734 -530.7714 -530.5753 -192.0435 -35.5378 -34.3065 -34.1488 -32.2569 -31.3079 -31.0231 -30.9163 -30.7090 -30.4862 -30.2548 -17.6287 -17.5053 -17.3700 -17.1650 -16.8374 -16.7875 -16.7239 -16.6075 -15.8139 -15.1686 -15.0094 -14.0475 -13.7777 -13.2894 -13.1789 -13.0787 -12.8813 -12.6514 -12.4275 -12.1981 -11.9914 -11.8446 -11.3998 -11.1047 -10.9925 -10.7659 -10.7436 -10.6838 -10.4506 -10.3593 2.2439 3.2972 3.7411 3.8144 4.2235 5.2776 6.2805 6.5555 6.7404 7.1309 7.5143 8.2736 8.5125 8.7753 9.1439 9.4847 9.7930 10.5379 12.4339 12.7657 13.8665 15.0834 20.4743 20.7381 22.2943 22.5172 22.9855 23.1364 23.7188 23.9345 24.2309 24.5858 25.0394 25.3894 25.8204 26.1842 26.5051 26.9241 27.2318 27.2926 27.8633 27.9787 28.9716 29.2309 29.6817 30.4260 30.5611 30.8849 31.3457 31.6954 31.8394 31.9387 32.1979 32.4314 32.5967 33.0151 33.8058 34.4356 34.6260 34.8588 35.4389 35.8810 36.1242 36.3756 36.5473 37.1967 37.4481 37.8077 37.9609 38.7424 39.0918 40.4275 41.1201 41.4864 44.8899 45.8580 45.9203 46.4430 46.7587 46.9187 47.2933 47.5932 47.6658 47.7152 47.8268 47.8494 48.0003 48.2011 48.2265 48.3408 48.5217 48.7033 49.0603 49.1049 49.2004 49.2923 49.6301 50.7456 50.8355 51.1698 51.4455 52.0159 52.3295 52.8853 53.5795 53.8212 54.3850 56.5199 61.8556 64.9089 66.0999 66.6108 67.0098 67.9964 68.6319 69.0716 69.5161 70.7662 72.1508 72.8535 72.9614 73.6733 74.2253 74.9837 75.1780 77.7315 79.3988 82.9326 87.6123 89.0223 89.2814 270.4960 687.3122 690.2753 691.3585 693.4339 694.2964 695.5964 697.9963 889.5830 891.1118 898.5988 -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 -0.893715 0.486361 0.491468 0.445231 -0.884706 0.467285 -0.763404 0.506881 0.437391 0.453706 -0.858644 0.455220 -0.858769 0.470747 0.432168 -0.898509 0.469686 0.457250 -0.855559 0.440588 0.474720 0.729044 -0.415248 -0.429641 -0.359550 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 8.8937 0.5136 0.5085 0.5548 8.8847 0.5327 8.7634 0.4931 0.5626 0.5463 8.8586 0.5448 8.8588 0.5293 0.5678 8.8985 0.5303 0.5428 8.8556 0.5594 0.5253 4.2710 9.4152 9.4296 9.3596 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 -0.8937 0.4864 0.4915 0.4452 -0.8847 0.4673 -0.7634 0.5069 0.4374 0.4537 -0.8586 0.4552 -0.8588 0.4707 0.4322 -0.8985 0.4697 0.4572 -0.8556 0.4406 0.4747 0.7290 -0.4152 -0.4296 -0.3596 1.6911 0.7929 0.7791 0.7968 1.6815 0.8076 1.8682 0.7669 0.7909 0.7749 1.7075 0.8140 1.6873 0.7938 0.7947 1.6744 0.8061 0.8072 1.7033 0.7914 0.7876 3.6124 0.9922 0.9772 1.0584 1.6911 0.7929 0.7791 0.7968 1.6815 0.8076 1.8682 0.7669 0.7909 0.7749 1.7075 0.8140 1.6873 0.7938 0.7947 1.6744 0.8061 0.8072 1.7033 0.7914 0.7876 3.6124 0.9922 0.9772 1.0584 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5733 0.4962 0.5433 0.2184 0.2823 0.7659 0.6225 0.7888 0.1296 0.1037 0.1820 0.2163 0.7631 0.8473 0.6820 0.6886 0.7948 0.1683 0.6360 0.7009 0.7850 0.6944 0.8427 0.8138 1.0229 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010388303 -857.903606262086 15.63703 -14.87017 0.76687 8.32544 -7.93809 0.38735 -1.30903 1.05047 -0.25856 0.89721 2.28052 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:.6069,1.382,1.8229;1.1894,.5619,1.9712;.967,1.8315,.924;1.392,-1.4571,1.8205;2.6437,-.2857,-.8004;2.0255,-.9164,-1.2539;-1.652,.4835,1.1653;-.3405,1.034,1.6181;3.5171,-.4476,-1.1627;-2.3226,.4047,1.8471;2.0428,-.7501,1.8735;2.4115,-.6782,.9702;-.8552,2.3822,-1.6934;-1.2104,1.4906,-1.5464;-1.4846,2.9753,-1.2784;1.4294,2.2527,-.3304;.6369,2.3759,-.9117;1.9331,1.5021,-.6909;.9132,-2.024,-1.7783;.3386,-1.6709,-2.4617;.3343,-2.088,-1.0035;-1.6848,-.6676,.2581;-1.5309,-.2019,-1.0718;-.5649,-1.5127,.5245;-2.8467,-1.382,.391; 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 824.0003227725 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 2.042e-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 0.009 sec Total time needed 0.020 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:.6069,1.382,1.8229;1.1894,.5619,1.9712;.967,1.8315,.924;1.392,-1.4571,1.8205;2.6437,-.2857,-.8004;2.0255,-.9164,-1.2539;-1.652,.4835,1.1653;-.3405,1.034,1.6181;3.5171,-.4476,-1.1627;-2.3226,.4047,1.8471;2.0428,-.7501,1.8735;2.4115,-.6782,.9702;-.8552,2.3822,-1.6934;-1.2104,1.4906,-1.5464;-1.4846,2.9753,-1.2784;1.4294,2.2527,-.3304;.6369,2.3759,-.9117;1.9331,1.5021,-.6909;.9132,-2.024,-1.7783;.3386,-1.6709,-2.4617;.3343,-2.088,-1.0035;-1.6848,-.6676,.2581;-1.5309,-.2019,-1.0718;-.5649,-1.5127,.5245;-2.8467,-1.382,.391; -857.98600953 824.00032277 -1681.98633230 -2831.15515117 1149.16881887 -1710.78275444 852.79674490 2.00608500 50.999982830178 50.999982830178 101.999965660355 -54.239424595999 -4.638649334005 -58.878073930003 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 -681.7435 -681.7196 -681.1857 -531.7210 -531.1628 -531.0117 -530.9662 -530.7924 -530.7666 -530.5629 -192.0181 -35.5354 -34.3054 -34.1347 -32.2856 -31.3132 -31.0300 -30.9191 -30.7115 -30.4911 -30.2502 -17.6508 -17.5031 -17.3953 -17.1710 -16.8454 -16.7901 -16.7337 -16.6131 -15.8083 -15.1676 -15.0061 -14.0549 -13.7806 -13.2866 -13.1852 -13.0739 -12.8831 -12.6557 -12.4246 -12.2081 -11.9892 -11.8386 -11.3851 -11.0855 -11.0048 -10.7783 -10.7555 -10.6956 -10.4531 -10.3521 2.2225 3.2956 3.7247 3.7942 4.2112 5.2598 6.2709 6.5630 6.7416 7.1184 7.5291 8.2537 8.5095 8.7852 9.1099 9.4388 9.7809 10.5574 12.4702 12.7924 13.8808 15.1303 20.4642 20.7289 22.2849 22.4950 22.9741 23.1379 23.7172 23.9238 24.2237 24.5807 25.0458 25.3911 25.8069 26.1699 26.5060 26.9374 27.2483 27.2985 27.8561 27.9942 28.9502 29.2096 29.6547 30.4225 30.5205 30.8634 31.3358 31.7157 31.8171 31.9474 32.1647 32.4272 32.6080 33.0121 33.7638 34.4116 34.6237 34.8294 35.4371 35.8694 36.0773 36.3783 36.5159 37.2294 37.4061 37.7638 38.0018 38.7640 39.0527 40.4825 41.1563 41.4969 44.9469 45.8928 45.9612 46.4223 46.7453 46.8998 47.2865 47.5891 47.6602 47.6982 47.8096 47.8330 47.9871 48.1904 48.2236 48.3361 48.5153 48.7007 49.0775 49.1124 49.1930 49.2774 49.6368 50.7554 50.8632 51.1988 51.4399 52.0125 52.3267 52.8433 53.5550 53.7998 54.3874 56.5195 61.9257 64.9177 66.1249 66.5884 66.9212 68.0121 68.5887 69.0500 69.4603 70.8008 72.1630 72.7987 72.9737 73.6951 74.2651 74.9502 75.1259 77.7552 79.4193 82.9855 87.6586 89.0724 89.3295 270.5885 687.2635 690.2833 691.3557 693.3901 694.2391 695.5654 697.9755 889.6259 891.1511 898.6279 -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 -0.893451 0.486063 0.491604 0.444727 -0.884617 0.467093 -0.763011 0.506639 0.437731 0.453534 -0.858425 0.455245 -0.859203 0.470676 0.432096 -0.898173 0.469734 0.457030 -0.855011 0.440864 0.473751 0.726750 -0.414594 -0.427841 -0.359209 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 8.8935 0.5139 0.5084 0.5553 8.8846 0.5329 8.7630 0.4934 0.5623 0.5465 8.8584 0.5448 8.8592 0.5293 0.5679 8.8982 0.5303 0.5430 8.8550 0.5591 0.5262 4.2733 9.4146 9.4278 9.3592 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 -0.8935 0.4861 0.4916 0.4447 -0.8846 0.4671 -0.7630 0.5066 0.4377 0.4535 -0.8584 0.4552 -0.8592 0.4707 0.4321 -0.8982 0.4697 0.4570 -0.8550 0.4409 0.4738 0.7267 -0.4146 -0.4278 -0.3592 1.6910 0.7934 0.7790 0.7969 1.6817 0.8077 1.8684 0.7673 0.7906 0.7751 1.7073 0.8139 1.6868 0.7941 0.7948 1.6747 0.8062 0.8073 1.7038 0.7912 0.7887 3.6152 0.9929 0.9790 1.0581 1.6910 0.7934 0.7790 0.7969 1.6817 0.8077 1.8684 0.7673 0.7906 0.7751 1.7073 0.8139 1.6868 0.7941 0.7948 1.6747 0.8062 0.8073 1.7038 0.7912 0.7887 3.6152 0.9929 0.9790 1.0581 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5744 0.4960 0.5430 0.2181 0.2824 0.7668 0.6228 0.7886 0.1299 0.1035 0.1820 0.2170 0.7632 0.8471 0.6818 0.6881 0.7949 0.1683 0.1001 0.6362 0.7011 0.7847 0.6956 0.8430 0.8176 1.0229 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010364599 -857.903771938572 15.76633 -14.97189 0.79443 8.34055 -7.94094 0.39960 -1.27288 1.01797 -0.25491 0.92509 2.35139 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:.6054,1.382,1.8242;1.1876,.5617,1.9736;.968,1.8301,.926;1.3943,-1.4542,1.8239;2.6415,-.2851,-.8025;2.0247,-.9167,-1.2569;-1.6535,.4821,1.1645;-.342,1.036,1.6189;3.5153,-.4462,-1.1641;-2.3284,.4074,1.8427;2.0447,-.7465,1.8746;2.4122,-.6771,.9706;-.8521,2.3808,-1.6956;-1.2068,1.4893,-1.5483;-1.4809,2.9738,-1.2793;1.4312,2.2504,-.329;.6399,2.3749,-.9115;1.9345,1.499,-.6889;.9087,-2.0192,-1.7828;.3296,-1.664,-2.4618;.3346,-2.0877,-1.0047;-1.6836,-.6703,.2595;-1.5299,-.2062,-1.0709;-.5621,-1.5129,.5282;-2.8439,-1.3873,.3925; 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 824.0488466783 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 2.045e-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:.6054,1.382,1.8242;1.1876,.5617,1.9736;.968,1.8301,.926;1.3943,-1.4542,1.8239;2.6415,-.2851,-.8025;2.0247,-.9167,-1.2569;-1.6535,.4821,1.1645;-.342,1.036,1.6189;3.5153,-.4462,-1.1641;-2.3284,.4074,1.8427;2.0447,-.7465,1.8746;2.4122,-.6771,.9706;-.8521,2.3808,-1.6956;-1.2068,1.4893,-1.5483;-1.4809,2.9738,-1.2793;1.4312,2.2504,-.329;.6399,2.3749,-.9115;1.9345,1.499,-.6889;.9087,-2.0192,-1.7828;.3296,-1.664,-2.4618;.3346,-2.0877,-1.0047;-1.6836,-.6703,.2595;-1.5299,-.2062,-1.0709;-.5621,-1.5129,.5282;-2.8439,-1.3873,.3925; -857.98603875 824.04884668 -1682.03488542 -2831.26025964 1149.22537421 -1710.78081465 852.79477590 2.00608735 50.999984426282 50.999984426282 101.999968852564 -54.239209017169 -4.638611128272 -58.877820145441 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 -681.7370 -681.7141 -681.1807 -531.7232 -531.1641 -531.0192 -530.9631 -530.7887 -530.7697 -530.5572 -192.0120 -35.5290 -34.2990 -34.1286 -32.2893 -31.3122 -31.0312 -30.9187 -30.7112 -30.4886 -30.2449 -17.6561 -17.4987 -17.3953 -17.1701 -16.8472 -16.7871 -16.7316 -16.6096 -15.8055 -15.1638 -15.0020 -14.0557 -13.7793 -13.2840 -13.1836 -13.0701 -12.8841 -12.6527 -12.4223 -12.2031 -11.9850 -11.8374 -11.3796 -11.0809 -11.0070 -10.7806 -10.7552 -10.6941 -10.4526 -10.3467 2.2230 3.2938 3.7258 3.7959 4.2095 5.2645 6.2710 6.5567 6.7398 7.1076 7.5321 8.2545 8.5116 8.7814 9.1127 9.4396 9.7795 10.5544 12.4739 12.8012 13.8864 15.1361 20.4638 20.7260 22.2922 22.4921 22.9710 23.1383 23.7168 23.9192 24.2276 24.5794 25.0452 25.3978 25.8111 26.1709 26.5110 26.9327 27.2504 27.3009 27.8535 28.0033 28.9527 29.2023 29.6612 30.4243 30.5209 30.8629 31.3323 31.7213 31.8095 31.9463 32.1683 32.4327 32.6032 33.0125 33.7669 34.4115 34.6332 34.8461 35.4366 35.8763 36.0713 36.3691 36.5287 37.2314 37.4141 37.7664 37.9840 38.7589 39.0504 40.4943 41.1498 41.4909 44.9527 45.8926 45.9627 46.4231 46.7430 46.8948 47.2882 47.5834 47.6576 47.6979 47.8117 47.8358 47.9904 48.1919 48.2245 48.3315 48.5100 48.7095 49.0808 49.1146 49.1963 49.2800 49.6336 50.7660 50.8640 51.2084 51.4390 52.0122 52.3265 52.8431 53.5547 53.8041 54.3877 56.5336 61.9421 64.9116 66.1141 66.5647 66.8867 67.9864 68.5982 69.0534 69.4774 70.8088 72.1497 72.7819 72.9531 73.7117 74.2431 74.9339 75.1146 77.7491 79.4089 82.9926 87.6686 89.0730 89.3349 270.5964 687.2579 690.2716 691.3410 693.3925 694.2267 695.5582 697.9652 889.6220 891.1571 898.6349 -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 -0.893287 0.486228 0.491609 0.444852 -0.884639 0.467302 -0.763042 0.506673 0.437692 0.453452 -0.858275 0.455193 -0.858932 0.470474 0.432079 -0.898492 0.469607 0.457241 -0.855012 0.441071 0.473701 0.726580 -0.414621 -0.428117 -0.359337 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 8.8933 0.5138 0.5084 0.5551 8.8846 0.5327 8.7630 0.4933 0.5623 0.5465 8.8583 0.5448 8.8589 0.5295 0.5679 8.8985 0.5304 0.5428 8.8550 0.5589 0.5263 4.2734 9.4146 9.4281 9.3593 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 -0.8933 0.4862 0.4916 0.4449 -0.8846 0.4673 -0.7630 0.5067 0.4377 0.4535 -0.8583 0.4552 -0.8589 0.4705 0.4321 -0.8985 0.4696 0.4572 -0.8550 0.4411 0.4737 0.7266 -0.4146 -0.4281 -0.3593 1.6912 0.7932 0.7790 0.7968 1.6818 0.8075 1.8683 0.7675 0.7906 0.7752 1.7076 0.8139 1.6870 0.7943 0.7948 1.6744 0.8063 0.8072 1.7039 0.7912 0.7886 3.6155 0.9928 0.9786 1.0579 1.6912 0.7932 0.7790 0.7968 1.6818 0.8075 1.8683 0.7675 0.7906 0.7752 1.7076 0.8139 1.6870 0.7943 0.7948 1.6744 0.8063 0.8072 1.7039 0.7912 0.7886 3.6155 0.9928 0.9786 1.0579 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5740 0.4962 0.5435 0.2182 0.2824 0.7666 0.6226 0.7886 0.1296 0.1041 0.1820 0.2166 0.7633 0.8475 0.6821 0.6887 0.7949 0.1680 0.6365 0.7004 0.7843 0.6959 0.8431 0.8175 1.0227 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010365521 -857.903787704652 15.75021 -14.95497 0.79524 8.36719 -7.96349 0.40370 -1.28340 1.03393 -0.24947 0.92607 2.35389 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:.6004,1.3827,1.8297;1.1877,.5654,1.9805;.9652,1.8276,.932;1.4004,-1.4438,1.8339;2.6351,-.2846,-.8075;2.0127,-.9067,-1.2689;-1.6586,.4771,1.1617;-.3447,1.0364,1.6255;3.5066,-.4449,-1.1757;-2.3499,.4188,1.8259;2.0502,-.735,1.8811;2.4137,-.669,.9752;-.8399,2.3754,-1.7036;-1.1925,1.4835,-1.5562;-1.4683,2.9669,-1.2846;1.4389,2.2417,-.3229;.6542,2.3662,-.9132;1.9428,1.4864,-.6761;.8934,-2.0024,-1.7996;.2989,-1.6348,-2.4604;.3357,-2.0876,-1.0106;-1.6792,-.6808,.2646;-1.5277,-.2231,-1.0682;-.5516,-1.5139,.5422;-2.8345,-1.4072,.3986; 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 824.0872229283 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 2.058e-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:.6004,1.3827,1.8297;1.1877,.5654,1.9805;.9652,1.8276,.932;1.4004,-1.4438,1.8339;2.6351,-.2846,-.8075;2.0127,-.9067,-1.2689;-1.6586,.4771,1.1617;-.3447,1.0364,1.6255;3.5066,-.4449,-1.1757;-2.3499,.4188,1.8259;2.0502,-.735,1.8811;2.4137,-.669,.9752;-.8399,2.3754,-1.7036;-1.1925,1.4835,-1.5562;-1.4683,2.9669,-1.2846;1.4389,2.2417,-.3229;.6542,2.3662,-.9132;1.9428,1.4864,-.6761;.8934,-2.0024,-1.7996;.2989,-1.6348,-2.4604;.3357,-2.0876,-1.0106;-1.6792,-.6808,.2646;-1.5277,-.2231,-1.0682;-.5516,-1.5139,.5422;-2.8345,-1.4072,.3986; -857.98607844 824.08722293 -1682.07330137 -2831.34607526 1149.27277389 -1710.76855037 852.78247193 2.00610192 50.999986721481 50.999986721481 101.999973442962 -54.237671698638 -4.638367048538 -58.876038747176 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 -681.7191 -681.7015 -681.1648 -531.7447 -531.1760 -531.0441 -530.9674 -530.7857 -530.7832 -530.5388 -191.9993 -35.5071 -34.2811 -34.1057 -32.3133 -31.3122 -31.0415 -30.9240 -30.7135 -30.4863 -30.2268 -17.6827 -17.4841 -17.4003 -17.1698 -16.8565 -16.7813 -16.7289 -16.5989 -15.7963 -15.1535 -14.9872 -14.0636 -13.7775 -13.2812 -13.1873 -13.0595 -12.8887 -12.6482 -12.4197 -12.1942 -11.9761 -11.8368 -11.3636 -11.0656 -11.0160 -10.7958 -10.7600 -10.6965 -10.4582 -10.3312 2.2163 3.2838 3.7260 3.7958 4.2032 5.2717 6.2582 6.5266 6.7318 7.0768 7.5322 8.2449 8.5120 8.7687 9.1081 9.4260 9.7630 10.5380 12.4866 12.8205 13.8953 15.1375 20.4658 20.7056 22.3064 22.4761 22.9499 23.1413 23.7178 23.8964 24.2380 24.5750 25.0445 25.4199 25.8282 26.1762 26.5240 26.9092 27.2513 27.3059 27.8403 28.0282 28.9376 29.1761 29.6796 30.4266 30.5251 30.8463 31.3067 31.7353 31.7846 31.9365 32.1838 32.4446 32.5943 33.0159 33.7533 34.4118 34.6561 34.9099 35.4307 35.8829 36.0496 36.3348 36.5777 37.2365 37.4464 37.7678 37.9190 38.7650 39.0727 40.4923 41.1318 41.4607 44.9642 45.8702 45.9472 46.4156 46.7204 46.8752 47.2764 47.5667 47.6462 47.6887 47.8055 47.8323 47.9899 48.1841 48.2241 48.3152 48.4909 48.7429 49.0778 49.1046 49.1863 49.2782 49.6143 50.7985 50.8640 51.2361 51.4443 52.0021 52.3249 52.8269 53.5573 53.8110 54.4069 56.5714 61.9840 64.8682 66.0462 66.4821 66.7431 67.8725 68.6154 69.0562 69.5027 70.8340 72.1258 72.6750 72.9028 73.7430 74.1742 74.8233 75.0489 77.6895 79.3438 82.9991 87.6874 89.0596 89.3205 270.5921 687.2226 690.2218 691.2903 693.3951 694.1790 695.5312 697.9264 889.5872 891.1649 898.6415 -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 -0.892674 0.486561 0.491466 0.445443 -0.884830 0.467550 -0.763165 0.506887 0.437990 0.453173 -0.857831 0.455319 -0.858034 0.469561 0.432172 -0.899348 0.469163 0.457590 -0.854331 0.441593 0.473424 0.726761 -0.414959 -0.429270 -0.360212 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 8.8927 0.5134 0.5085 0.5546 8.8848 0.5324 8.7632 0.4931 0.5620 0.5468 8.8578 0.5447 8.8580 0.5304 0.5678 8.8993 0.5308 0.5424 8.8543 0.5584 0.5266 4.2732 9.4150 9.4293 9.3602 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 -0.8927 0.4866 0.4915 0.4454 -0.8848 0.4676 -0.7632 0.5069 0.4380 0.4532 -0.8578 0.4553 -0.8580 0.4696 0.4322 -0.8993 0.4692 0.4576 -0.8543 0.4416 0.4734 0.7268 -0.4150 -0.4293 -0.3602 1.6921 0.7927 0.7794 0.7964 1.6822 0.8073 1.8680 0.7679 0.7904 0.7756 1.7088 0.8136 1.6875 0.7950 0.7947 1.6736 0.8066 0.8075 1.7054 0.7915 0.7884 3.6156 0.9925 0.9769 1.0569 1.6921 0.7927 0.7794 0.7964 1.6822 0.8073 1.8680 0.7679 0.7904 0.7756 1.7088 0.8136 1.6875 0.7950 0.7947 1.6736 0.8066 0.8075 1.7054 0.7915 0.7884 3.6156 0.9925 0.9769 1.0569 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5728 0.4966 0.5454 0.2191 0.2823 0.7659 0.6218 0.7883 0.1280 0.1069 0.1827 0.2150 0.7635 0.8489 0.6833 0.6910 0.7948 0.1667 0.6382 0.6978 0.7831 0.6975 0.8434 0.8168 1.0217 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010371177 -857.903791152943 15.69045 -14.89793 0.79252 8.47756 -8.04894 0.42862 -1.33273 1.09100 -0.24173 0.93287 2.37116 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:.6018,1.3835,1.8304;1.1878,.5657,1.9819;.9673,1.8281,.9327;1.4011,-1.4436,1.8331;2.6346,-.2826,-.8081;2.0148,-.9093,-1.266;-1.656,.4752,1.1624;-.343,1.0373,1.6252;3.5068,-.4416,-1.175;-2.3472,.4197,1.8262;2.0512,-.735,1.88;2.4145,-.6693,.9741;-.8398,2.3734,-1.7043;-1.1927,1.4818,-1.5558;-1.4692,2.9654,-1.2875;1.4393,2.2422,-.3224;.6539,2.3683,-.9112;1.9417,1.4867,-.6771;.8942,-2.0019,-1.7998;.2987,-1.6307,-2.4571;.3368,-2.092,-1.0116;-1.6814,-.6816,.2641;-1.5288,-.2236,-1.0686;-.5572,-1.5191,.5402;-2.84,-1.403,.3975; 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 823.9359834044 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 2.056e-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:.6018,1.3835,1.8304;1.1878,.5657,1.9819;.9673,1.8281,.9327;1.4011,-1.4436,1.8331;2.6346,-.2826,-.8081;2.0148,-.9093,-1.266;-1.656,.4752,1.1624;-.343,1.0373,1.6252;3.5068,-.4416,-1.175;-2.3472,.4197,1.8262;2.0512,-.735,1.88;2.4145,-.6693,.9741;-.8398,2.3734,-1.7043;-1.1927,1.4818,-1.5558;-1.4692,2.9654,-1.2875;1.4393,2.2422,-.3224;.6539,2.3683,-.9112;1.9417,1.4867,-.6771;.8942,-2.0019,-1.7998;.2987,-1.6307,-2.4571;.3368,-2.092,-1.0116;-1.6814,-.6816,.2641;-1.5288,-.2236,-1.0686;-.5572,-1.5191,.5402;-2.84,-1.403,.3975; -857.98604076 823.93598340 -1681.92202417 -2831.04297201 1149.12094785 -1710.77283372 852.78679295 2.00609677 50.999986283850 50.999986283850 101.999972567700 -54.238236535409 -4.638378352604 -58.876614888013 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 -681.7121 -681.6994 -681.1603 -531.7505 -531.1798 -531.0454 -530.9708 -530.7864 -530.7795 -530.5363 -191.9954 -35.5035 -34.2769 -34.1014 -32.3179 -31.3187 -31.0424 -30.9264 -30.7183 -30.4877 -30.2287 -17.6835 -17.4829 -17.4057 -17.1749 -16.8594 -16.7794 -16.7310 -16.6015 -15.7935 -15.1502 -14.9848 -14.0672 -13.7809 -13.2826 -13.1869 -13.0559 -12.8905 -12.6483 -12.4174 -12.1971 -11.9732 -11.8340 -11.3597 -11.0635 -11.0203 -10.7985 -10.7615 -10.6985 -10.4571 -10.3298 2.2149 3.2851 3.7240 3.7986 4.2026 5.2723 6.2585 6.5301 6.7326 7.0743 7.5364 8.2464 8.5133 8.7672 9.1105 9.4192 9.7613 10.5409 12.4892 12.8259 13.8960 15.1415 20.4598 20.7068 22.3065 22.4697 22.9443 23.1400 23.7190 23.8943 24.2410 24.5723 25.0468 25.4233 25.8296 26.1728 26.5270 26.9190 27.2590 27.3066 27.8412 28.0380 28.9482 29.1775 29.6780 30.4297 30.5228 30.8459 31.3044 31.7417 31.7756 31.9367 32.1809 32.4449 32.5936 33.0166 33.7517 34.4092 34.6583 34.9055 35.4324 35.8883 36.0428 36.3339 36.5778 37.2401 37.4480 37.7585 37.9323 38.7605 39.0568 40.5188 41.1389 41.4657 44.9670 45.8804 45.9520 46.4106 46.7211 46.8663 47.2741 47.5629 47.6453 47.6847 47.8041 47.8313 47.9863 48.1842 48.2223 48.3130 48.4877 48.7348 49.0788 49.1042 49.1858 49.2687 49.6154 50.7994 50.8659 51.2309 51.4382 52.0002 52.3230 52.8220 53.5515 53.8044 54.4054 56.5726 61.9930 64.8662 66.0454 66.4812 66.7229 67.8901 68.6230 69.0514 69.5102 70.8347 72.1097 72.6877 72.9039 73.7535 74.1780 74.8451 75.0717 77.6964 79.3505 83.0055 87.6881 89.0733 89.3177 270.6042 687.2182 690.2262 691.2867 693.3869 694.1808 695.5286 697.9177 889.5968 891.1659 898.6409 -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 -0.892625 0.486574 0.491541 0.445301 -0.884927 0.467733 -0.763191 0.506769 0.438019 0.453186 -0.857758 0.455205 -0.858112 0.469562 0.432033 -0.899395 0.469169 0.457811 -0.854290 0.441803 0.473185 0.726712 -0.415074 -0.428877 -0.360353 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 8.8926 0.5134 0.5085 0.5547 8.8849 0.5323 8.7632 0.4932 0.5620 0.5468 8.8578 0.5448 8.8581 0.5304 0.5680 8.8994 0.5308 0.5422 8.8543 0.5582 0.5268 4.2733 9.4151 9.4289 9.3604 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 -0.8926 0.4866 0.4915 0.4453 -0.8849 0.4677 -0.7632 0.5068 0.4380 0.4532 -0.8578 0.4552 -0.8581 0.4696 0.4320 -0.8994 0.4692 0.4578 -0.8543 0.4418 0.4732 0.7267 -0.4151 -0.4289 -0.3604 1.6921 0.7927 0.7793 0.7964 1.6822 0.8071 1.8680 0.7681 0.7904 0.7755 1.7086 0.8137 1.6874 0.7950 0.7948 1.6736 0.8067 0.8073 1.7054 0.7913 0.7885 3.6156 0.9923 0.9773 1.0567 1.6921 0.7927 0.7793 0.7964 1.6822 0.8071 1.8680 0.7681 0.7904 0.7755 1.7086 0.8137 1.6874 0.7950 0.7948 1.6736 0.8067 0.8073 1.7054 0.7913 0.7885 3.6156 0.9923 0.9773 1.0567 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5732 0.4964 0.5455 0.2187 0.2824 0.7661 0.6217 0.7883 0.1281 0.1069 0.1826 0.2150 0.7635 0.8489 0.6833 0.6908 0.7950 0.1666 0.6384 0.6976 0.7829 0.6981 0.8429 0.8180 1.0214 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010367061 -857.903821703925 15.71914 -14.91995 0.79919 8.48315 -8.05283 0.43032 -1.32110 1.08494 -0.23616 0.93790 2.38395 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:.6043,1.385,1.8313;1.1884,.5661,1.9824;.9695,1.8303,.933;1.3995,-1.447,1.8306;2.6343,-.2808,-.806;2.0132,-.9072,-1.2622;-1.6518,.4748,1.1629;-.3403,1.0376,1.6248;3.5052,-.438,-1.1764;-2.3428,.4214,1.8259;2.0491,-.7381,1.8785;2.4142,-.6714,.9736;-.8396,2.3689,-1.7046;-1.1948,1.4784,-1.5544;-1.4709,2.963,-1.2934;1.4397,2.2437,-.322;.6531,2.3695,-.9087;1.9407,1.4877,-.6775;.8968,-2.0021,-1.7991;.3021,-1.6234,-2.4514;.3376,-2.0984,-1.0139;-1.6826,-.6815,.2638;-1.5305,-.2243,-1.0698;-.561,-1.5224,.5371;-2.8443,-1.3978,.3988; 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 823.9371860789 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 2.054e-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:.6043,1.385,1.8313;1.1884,.5661,1.9824;.9695,1.8303,.933;1.3995,-1.447,1.8306;2.6343,-.2808,-.806;2.0132,-.9072,-1.2622;-1.6518,.4748,1.1629;-.3403,1.0376,1.6248;3.5052,-.438,-1.1764;-2.3428,.4214,1.8259;2.0491,-.7381,1.8785;2.4142,-.6714,.9736;-.8396,2.3689,-1.7046;-1.1948,1.4784,-1.5544;-1.4709,2.963,-1.2934;1.4397,2.2437,-.322;.6531,2.3695,-.9087;1.9407,1.4877,-.6775;.8968,-2.0021,-1.7991;.3021,-1.6234,-2.4514;.3376,-2.0984,-1.0139;-1.6826,-.6815,.2638;-1.5305,-.2243,-1.0698;-.561,-1.5224,.5371;-2.8443,-1.3978,.3988; -857.98604820 823.93718608 -1681.92323428 -2831.03874580 1149.11551152 -1710.77943279 852.79338459 2.00608901 50.999981987903 50.999981987903 101.999963975806 -54.239073268369 -4.638457359799 -58.877530628168 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 -681.7131 -681.7000 -681.1624 -531.7433 -531.1807 -531.0399 -530.9766 -530.7907 -530.7775 -530.5401 -191.9985 -35.5046 -34.2767 -34.1040 -32.3127 -31.3275 -31.0419 -30.9316 -30.7263 -30.4921 -30.2365 -17.6734 -17.4850 -17.4052 -17.1783 -16.8598 -16.7804 -16.7350 -16.6094 -15.7933 -15.1505 -14.9864 -14.0722 -13.7866 -13.2893 -13.1865 -13.0558 -12.8917 -12.6500 -12.4180 -12.2042 -11.9741 -11.8339 -11.3617 -11.0654 -11.0220 -10.7958 -10.7647 -10.7025 -10.4582 -10.3338 2.2156 3.2875 3.7251 3.8050 4.2069 5.2715 6.2582 6.5371 6.7358 7.0833 7.5367 8.2479 8.5122 8.7648 9.1127 9.4108 9.7610 10.5441 12.4857 12.8240 13.8907 15.1374 20.4535 20.7124 22.2979 22.4650 22.9363 23.1383 23.7239 23.8919 24.2422 24.5690 25.0500 25.4225 25.8351 26.1716 26.5290 26.9309 27.2629 27.3045 27.8428 28.0475 28.9533 29.1844 29.6768 30.4374 30.5248 30.8443 31.3002 31.7448 31.7710 31.9341 32.1786 32.4410 32.5950 33.0181 33.7502 34.4118 34.6569 34.9010 35.4354 35.8921 36.0402 36.3367 36.5789 37.2401 37.4531 37.7509 37.9540 38.7571 39.0519 40.5393 41.1483 41.4687 44.9626 45.8902 45.9452 46.4065 46.7273 46.8622 47.2650 47.5645 47.6435 47.6799 47.8015 47.8276 47.9809 48.1826 48.2138 48.3156 48.4877 48.7216 49.0692 49.1007 49.1718 49.2571 49.6164 50.7965 50.8677 51.2262 51.4261 51.9935 52.3166 52.8156 53.5491 53.7927 54.4098 56.5673 61.9846 64.8735 66.0379 66.4974 66.7028 67.9244 68.6264 69.0517 69.5030 70.8304 72.1060 72.6977 72.9206 73.7551 74.1815 74.8782 75.0983 77.7076 79.3607 83.0010 87.6766 89.0850 89.3031 270.6020 687.2155 690.2345 691.2882 693.3785 694.1906 695.5313 697.9220 889.6027 891.1577 898.6324 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 -0.892466 0.486475 0.491553 0.445225 -0.884958 0.467639 -0.763447 0.506606 0.438107 0.453346 -0.858060 0.455347 -0.858437 0.469694 0.431913 -0.899295 0.469221 0.457834 -0.853807 0.441844 0.472937 0.726986 -0.415501 -0.428332 -0.360425 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 8.8925 0.5135 0.5084 0.5548 8.8850 0.5324 8.7634 0.4934 0.5619 0.5467 8.8581 0.5447 8.8584 0.5303 0.5681 8.8993 0.5308 0.5422 8.8538 0.5582 0.5271 4.2730 9.4155 9.4283 9.3604 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 -0.8925 0.4865 0.4916 0.4452 -0.8850 0.4676 -0.7634 0.5066 0.4381 0.4533 -0.8581 0.4553 -0.8584 0.4697 0.4319 -0.8993 0.4692 0.4578 -0.8538 0.4418 0.4729 0.7270 -0.4155 -0.4283 -0.3604 1.6925 0.7928 0.7792 0.7965 1.6823 0.8073 1.8677 0.7680 0.7903 0.7754 1.7080 0.8136 1.6870 0.7950 0.7949 1.6738 0.8067 0.8073 1.7063 0.7913 0.7887 3.6153 0.9918 0.9780 1.0565 1.6925 0.7928 0.7792 0.7965 1.6823 0.8073 1.8677 0.7680 0.7903 0.7754 1.7080 0.8136 1.6870 0.7950 0.7949 1.6738 0.8067 0.8073 1.7063 0.7913 0.7887 3.6153 0.9918 0.9780 1.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5739 0.4961 0.5455 0.2181 0.2826 0.7663 0.6216 0.7882 0.1281 0.1071 0.1828 0.2150 0.7633 0.8486 0.6831 0.6903 0.7951 0.1666 0.6384 0.6974 0.7828 0.6990 0.8418 0.8195 1.0212 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010367956 -857.903847343411 15.73663 -14.93830 0.79833 8.48509 -8.05093 0.43417 -1.31690 1.07812 -0.23878 0.93960 2.38827 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:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; 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 824.0761138251 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 2.055e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; -857.98611241 824.07611383 -1682.06222624 -2831.31278210 1149.25055586 -1710.77708836 852.79097594 2.00609192 50.999981381566 50.999981381566 101.999962763131 -54.238750658329 -4.638452083173 -58.877202741502 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 -681.7141 -681.7002 -681.1645 -531.7469 -531.1826 -531.0397 -530.9792 -530.7901 -530.7799 -530.5388 -191.9995 -35.5049 -34.2762 -34.1062 -32.3140 -31.3294 -31.0429 -30.9319 -30.7275 -30.4924 -30.2344 -17.6734 -17.4825 -17.4038 -17.1792 -16.8613 -16.7795 -16.7345 -16.6062 -15.7931 -15.1516 -14.9877 -14.0765 -13.7894 -13.2936 -13.1865 -13.0566 -12.8947 -12.6508 -12.4189 -12.2042 -11.9752 -11.8357 -11.3633 -11.0648 -11.0244 -10.7968 -10.7651 -10.7026 -10.4601 -10.3337 2.2141 3.2863 3.7253 3.8070 4.2064 5.2733 6.2508 6.5343 6.7367 7.0792 7.5351 8.2490 8.5119 8.7621 9.1138 9.4006 9.7572 10.5433 12.4857 12.8263 13.8898 15.1366 20.4518 20.7114 22.3020 22.4611 22.9236 23.1378 23.7268 23.8864 24.2433 24.5665 25.0493 25.4249 25.8367 26.1735 26.5312 26.9257 27.2650 27.3042 27.8393 28.0560 28.9583 29.1804 29.6795 30.4375 30.5286 30.8422 31.2901 31.7436 31.7585 31.9298 32.1838 32.4391 32.5956 33.0161 33.7403 34.4150 34.6616 34.9187 35.4349 35.8923 36.0370 36.3318 36.5953 37.2454 37.4723 37.7529 37.9505 38.7675 39.0693 40.5377 41.1370 41.4606 44.9640 45.8868 45.9364 46.4031 46.7268 46.8564 47.2610 47.5644 47.6427 47.6774 47.7982 47.8253 47.9792 48.1809 48.2131 48.3157 48.4847 48.7261 49.0617 49.0987 49.1659 49.2523 49.6144 50.8015 50.8714 51.2335 51.4251 51.9843 52.3169 52.8084 53.5496 53.7881 54.4166 56.5709 61.9862 64.8719 66.0163 66.4825 66.6354 67.9219 68.6411 69.0606 69.5194 70.8367 72.1067 72.6640 72.9126 73.7470 74.1723 74.8755 75.1015 77.6951 79.3497 82.9984 87.6754 89.0854 89.3006 270.5992 687.2064 690.2272 691.2797 693.3820 694.1908 695.5347 697.9193 889.5974 891.1546 898.6317 -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 -0.892434 0.486403 0.491497 0.445353 -0.885057 0.467673 -0.763547 0.506636 0.438167 0.453353 -0.857998 0.455273 -0.858463 0.469629 0.431920 -0.899421 0.469196 0.457925 -0.853289 0.442049 0.472621 0.727016 -0.415877 -0.428197 -0.360429 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 8.8924 0.5136 0.5085 0.5546 8.8851 0.5323 8.7635 0.4934 0.5618 0.5466 8.8580 0.5447 8.8585 0.5304 0.5681 8.8994 0.5308 0.5421 8.8533 0.5580 0.5274 4.2730 9.4159 9.4282 9.3604 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 -0.8924 0.4864 0.4915 0.4454 -0.8851 0.4677 -0.7635 0.5066 0.4382 0.4534 -0.8580 0.4553 -0.8585 0.4696 0.4319 -0.8994 0.4692 0.4579 -0.8533 0.4420 0.4726 0.7270 -0.4159 -0.4282 -0.3604 1.6926 0.7929 0.7792 0.7965 1.6823 0.8073 1.8675 0.7680 0.7902 0.7754 1.7082 0.8136 1.6868 0.7950 0.7949 1.6738 0.8066 0.8073 1.7071 0.7914 0.7887 3.6153 0.9914 0.9781 1.0566 1.6926 0.7929 0.7792 0.7965 1.6823 0.8073 1.8675 0.7680 0.7902 0.7754 1.7082 0.8136 1.6868 0.7950 0.7949 1.6738 0.8066 0.8073 1.7071 0.7914 0.7887 3.6153 0.9914 0.9781 1.0566 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5740 0.4959 0.5457 0.2181 0.2829 0.7660 0.6213 0.7881 0.1278 0.1078 0.1831 0.2148 0.7633 0.8487 0.6835 0.6904 0.7951 0.1663 0.6387 0.6968 0.7823 0.7000 0.8409 0.8202 1.0212 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010373428 -857.903851167807 15.71954 -14.92511 0.79443 8.51019 -8.06900 0.44118 -1.33066 1.09328 -0.23738 0.93921 2.38729 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:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; 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 824.0761138251 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 2.055e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; -857.98610313 824.07611383 -1682.06221695 -2831.31232238 1149.25010542 -1710.77651944 852.79041631 2.00609257 50.999981380304 50.999981380304 101.999962760608 -54.238733846407 -4.638451526466 -58.877185372873 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 -681.7144 -681.7009 -681.1650 -531.7476 -531.1853 -531.0402 -530.9753 -530.7883 -530.7795 -530.5344 -191.9994 -35.5051 -34.2764 -34.1064 -32.3142 -31.3297 -31.0428 -30.9314 -30.7274 -30.4919 -30.2331 -17.6733 -17.4821 -17.4040 -17.1798 -16.8613 -16.7792 -16.7343 -16.6055 -15.7928 -15.1517 -14.9876 -14.0766 -13.7893 -13.2932 -13.1866 -13.0566 -12.8948 -12.6509 -12.4187 -12.2040 -11.9753 -11.8356 -11.3635 -11.0642 -11.0254 -10.7968 -10.7645 -10.7020 -10.4596 -10.3324 2.2140 3.2864 3.7253 3.8075 4.2066 5.2733 6.2509 6.5343 6.7368 7.0789 7.5351 8.2489 8.5120 8.7622 9.1138 9.4006 9.7574 10.5436 12.4858 12.8266 13.8898 15.1366 20.4518 20.7114 22.3020 22.4612 22.9235 23.1379 23.7269 23.8865 24.2436 24.5666 25.0494 25.4251 25.8371 26.1735 26.5314 26.9259 27.2652 27.3043 27.8395 28.0562 28.9581 29.1805 29.6796 30.4377 30.5287 30.8423 31.2902 31.7438 31.7588 31.9298 32.1841 32.4392 32.5956 33.0160 33.7403 34.4151 34.6617 34.9187 35.4348 35.8923 36.0371 36.3320 36.5953 37.2454 37.4723 37.7528 37.9505 38.7676 39.0692 40.5382 41.1371 41.4606 44.9642 45.8869 45.9364 46.4030 46.7268 46.8565 47.2610 47.5641 47.6427 47.6769 47.7985 47.8255 47.9793 48.1812 48.2134 48.3155 48.4850 48.7267 49.0619 49.0989 49.1661 49.2524 49.6146 50.8019 50.8719 51.2336 51.4256 51.9845 52.3170 52.8084 53.5494 53.7881 54.4165 56.5712 61.9868 64.8722 66.0166 66.4822 66.6359 67.9221 68.6410 69.0608 69.5193 70.8370 72.1068 72.6646 72.9126 73.7475 74.1726 74.8757 75.1011 77.6952 79.3499 82.9990 87.6754 89.0854 89.3005 270.5993 687.2066 690.2282 691.2805 693.3837 694.1907 695.5367 697.9194 889.5970 891.1541 898.6313 -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 -0.892451 0.486405 0.491494 0.445357 -0.885097 0.467678 -0.763479 0.506634 0.438183 0.453328 -0.857998 0.455273 -0.858458 0.469627 0.431918 -0.899395 0.469188 0.457919 -0.853232 0.442029 0.472597 0.727003 -0.415885 -0.428205 -0.360436 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 8.8925 0.5136 0.5085 0.5546 8.8851 0.5323 8.7635 0.4934 0.5618 0.5467 8.8580 0.5447 8.8585 0.5304 0.5681 8.8994 0.5308 0.5421 8.8532 0.5580 0.5274 4.2730 9.4159 9.4282 9.3604 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 -0.8925 0.4864 0.4915 0.4454 -0.8851 0.4677 -0.7635 0.5066 0.4382 0.4533 -0.8580 0.4553 -0.8585 0.4696 0.4319 -0.8994 0.4692 0.4579 -0.8532 0.4420 0.4726 0.7270 -0.4159 -0.4282 -0.3604 1.6926 0.7929 0.7792 0.7965 1.6822 0.8073 1.8676 0.7680 0.7902 0.7754 1.7082 0.8136 1.6868 0.7950 0.7949 1.6738 0.8067 0.8073 1.7072 0.7914 0.7887 3.6153 0.9914 0.9781 1.0565 1.6926 0.7929 0.7792 0.7965 1.6822 0.8073 1.8676 0.7680 0.7902 0.7754 1.7082 0.8136 1.6868 0.7950 0.7949 1.6738 0.8067 0.8073 1.7072 0.7914 0.7887 3.6153 0.9914 0.9781 1.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5740 0.4958 0.5457 0.2181 0.2829 0.7660 0.6213 0.7881 0.1278 0.1078 0.1831 0.2148 0.7634 0.8487 0.6835 0.6905 0.7951 0.1663 0.6387 0.6968 0.7823 0.7000 0.8409 0.8202 1.0212 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010373428 -857.903841884733 15.71954 -14.92504 0.79450 8.51019 -8.06903 0.44115 -1.33066 1.09322 -0.23744 0.93927 2.38743