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:.4887,1.9382,1.4599;1.0728,1.1201,1.7357;.6208,2.0896,.4526;2.4176,-.3872,1.3722;1.8925,-.1189,-2.1084;1.1748,-.8101,-2.1449;-1.7985,.9201,1.344;-.4849,1.6085,1.5315;2.2706,-.0588,-2.9883;-2.435,.8159,2.0527;1.7176,-.1643,2.0354;1.0143,-.8066,1.8894;-.0028,-1.9348,-1.9941;-.7905,-1.7279,-2.5072;-.2867,-1.8009,-1.0744;.577,2.1118,-1.0753;1.1265,1.4055,-1.4668;-.3308,1.8314,-1.2564;3.4257,-.7727,.0814;2.9761,-.5372,-.755;3.6453,-1.7044,.0138;-1.889,-.1311,.335;-.7589,-1.0134,.4838;-3.045,-.8604,.4453;-1.7744,.4478,-.9435; 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 819.2880241060 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 2.149e-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:.4887,1.9382,1.4599;1.0728,1.1201,1.7357;.6208,2.0896,.4526;2.4176,-.3872,1.3722;1.8925,-.1189,-2.1084;1.1748,-.8101,-2.1449;-1.7985,.9201,1.344;-.4849,1.6085,1.5315;2.2706,-.0588,-2.9883;-2.435,.8159,2.0527;1.7176,-.1643,2.0354;1.0143,-.8066,1.8894;-.0028,-1.9348,-1.9941;-.7905,-1.7279,-2.5072;-.2867,-1.8009,-1.0744;.577,2.1118,-1.0753;1.1265,1.4055,-1.4668;-.3308,1.8314,-1.2564;3.4257,-.7727,.0814;2.9761,-.5372,-.755;3.6453,-1.7044,.0138;-1.889,-.1311,.335;-.7589,-1.0134,.4838;-3.045,-.8604,.4453;-1.7744,.4478,-.9435; -857.98370791 819.28802411 -1677.27173202 -2821.90208372 1144.63035170 -1710.76934927 852.78564136 2.00609540 50.999946103103 50.999946103103 101.999892206206 -54.239489011216 -4.638744163783 -58.878233175000 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 -681.6655 -681.3971 -681.0732 -531.7962 -531.3500 -531.0072 -530.8853 -530.8518 -530.8071 -530.3571 -191.8358 -35.3529 -34.0932 -33.9799 -32.3539 -31.4600 -31.0473 -30.8918 -30.6688 -30.5411 -30.1008 -17.6360 -17.4829 -17.3783 -17.3182 -16.8574 -16.7101 -16.6597 -16.5981 -15.7163 -15.0054 -14.8711 -14.0481 -13.9536 -13.3231 -13.0404 -12.9413 -12.8973 -12.5287 -12.4501 -12.1396 -11.8548 -11.7442 -11.2277 -11.0954 -10.9513 -10.7592 -10.7252 -10.6553 -10.5617 -10.1553 2.1590 3.4274 3.5107 3.8826 4.4642 4.6639 6.2293 6.5846 6.9693 7.5517 7.8324 8.1484 8.5930 8.8357 9.2090 9.5723 9.9101 10.3118 12.4530 12.9688 14.1122 15.2866 19.6649 21.4094 21.7858 22.5791 22.8603 23.1829 23.4534 23.9580 24.1443 25.0955 25.4971 25.7300 25.8780 26.1119 26.4319 26.5494 27.2159 27.5975 28.0076 28.3514 28.8695 29.8200 30.2554 30.4192 30.5334 31.0900 31.2717 31.4901 31.6565 32.0702 32.1301 32.3975 32.6154 33.2360 33.7589 33.8361 34.0929 34.3869 35.1885 35.3659 35.7692 36.4702 36.7030 36.9928 37.2641 37.7345 38.4122 39.2744 40.0174 40.8153 41.4215 41.8932 44.9808 46.0679 46.1594 46.4746 46.7473 47.1329 47.3665 47.4296 47.5357 47.6813 47.7298 47.8433 47.9407 47.9703 48.0825 48.2047 48.6351 48.7739 48.8423 48.9768 49.2868 49.3876 49.7185 50.3891 51.0935 51.1956 51.5960 51.8626 52.8114 52.9053 53.1437 54.0546 54.4659 57.5946 62.3089 64.6436 66.3678 67.0158 67.2407 67.5303 68.2961 68.7773 69.1100 70.9164 72.1603 72.9780 73.4774 73.8300 74.3187 75.2355 75.5810 77.3992 78.4114 83.3129 87.8717 89.1208 89.5850 270.8183 687.4304 689.3873 691.9414 694.1110 694.7168 694.9051 697.4353 889.6251 891.6234 899.1924 -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 -0.881119 0.495235 0.491916 0.471372 -0.884037 0.470727 -0.759069 0.505742 0.438853 0.453813 -0.879193 0.445884 -0.860308 0.443098 0.478907 -0.879826 0.460694 0.459847 -0.863615 0.458407 0.426454 0.718362 -0.439746 -0.362212 -0.410186 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 8.8811 0.5048 0.5081 0.5286 8.8840 0.5293 8.7591 0.4943 0.5611 0.5462 8.8792 0.5541 8.8603 0.5569 0.5211 8.8798 0.5393 0.5402 8.8636 0.5416 0.5735 4.2816 9.4397 9.3622 9.4102 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 -0.8811 0.4952 0.4919 0.4714 -0.8840 0.4707 -0.7591 0.5057 0.4389 0.4538 -0.8792 0.4459 -0.8603 0.4431 0.4789 -0.8798 0.4607 0.4598 -0.8636 0.4584 0.4265 0.7184 -0.4397 -0.3622 -0.4102 1.7129 0.7796 0.7849 0.8042 1.6871 0.8039 1.8722 0.7673 0.7896 0.7757 1.6881 0.7997 1.7006 0.7881 0.7866 1.6936 0.8077 0.7963 1.6726 0.8092 0.7992 3.6287 0.9653 1.0548 0.9944 1.7129 0.7796 0.7849 0.8042 1.6871 0.8039 1.8722 0.7673 0.7896 0.7757 1.6881 0.7997 1.7006 0.7881 0.7866 1.6936 0.8077 0.7963 1.6726 0.8092 0.7992 3.6287 0.9653 1.0548 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5307 0.5572 0.5490 0.2476 0.2283 0.6375 0.1655 0.6098 0.7868 0.1218 0.1286 0.1894 0.2140 0.7624 0.8564 0.7570 0.7841 0.6804 0.1028 0.6844 0.7257 0.6784 0.7985 0.7797 1.0188 0.8813 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010245942 -857.901711299299 18.61544 -17.41882 1.19662 2.21314 -2.82255 -0.60941 -2.99748 2.02506 -0.97242 1.65797 4.21423 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:.4894,1.9385,1.4581;1.0727,1.1202,1.7341;.6215,2.0893,.4506;2.4169,-.3891,1.3702;1.8921,-.1189,-2.1064;1.1727,-.8079,-2.1423;-1.7966,.9192,1.3455;-.4842,1.6085,1.5306;2.2709,-.0597,-2.9861;-2.4338,.8168,2.054;1.7174,-.1651,2.0335;1.0136,-.8075,1.8895;-.0011,-1.9355,-1.9931;-.7844,-1.7222,-2.5077;-.2891,-1.804,-1.0739;.576,2.1127,-1.0765;1.1249,1.4056,-1.4676;-.3321,1.8324,-1.2566;3.4242,-.7722,.0817;2.9735,-.5427,-.7544;3.6555,-1.7002,.0146;-1.8904,-.1314,.3352;-.7622,-1.0173,.4832;-3.0487,-.8583,.4451;-1.7748,.4491,-.9425; 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 819.2530967467 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.154e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:.4894,1.9385,1.4581;1.0727,1.1202,1.7341;.6215,2.0893,.4506;2.4169,-.3891,1.3702;1.8921,-.1189,-2.1064;1.1727,-.8079,-2.1423;-1.7966,.9192,1.3455;-.4842,1.6085,1.5306;2.2709,-.0597,-2.9861;-2.4338,.8168,2.054;1.7174,-.1651,2.0335;1.0136,-.8075,1.8895;-.0011,-1.9355,-1.9931;-.7844,-1.7222,-2.5077;-.2891,-1.804,-1.0739;.576,2.1127,-1.0765;1.1249,1.4056,-1.4676;-.3321,1.8324,-1.2566;3.4242,-.7722,.0817;2.9735,-.5427,-.7544;3.6555,-1.7002,.0146;-1.8904,-.1314,.3352;-.7622,-1.0173,.4832;-3.0487,-.8583,.4451;-1.7748,.4491,-.9425; -857.98370031 819.25309675 -1677.23679706 -2821.83003043 1144.59323338 -1710.77352970 852.78982939 2.00609045 50.999945453424 50.999945453424 101.999890906848 -54.240074625946 -4.638803940551 -58.878878566497 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 -681.6649 -681.4051 -681.0715 -531.7918 -531.3481 -531.0096 -530.8756 -530.8533 -530.8087 -530.3599 -191.8435 -35.3500 -34.0942 -33.9777 -32.3504 -31.4656 -31.0507 -30.8996 -30.6704 -30.5448 -30.0989 -17.6312 -17.4821 -17.3793 -17.3215 -16.8679 -16.7117 -16.6654 -16.6003 -15.7135 -15.0047 -14.8688 -14.0466 -13.9535 -13.3269 -13.0400 -12.9390 -12.8960 -12.5305 -12.4472 -12.1415 -11.8571 -11.7453 -11.2287 -11.0956 -10.9510 -10.7644 -10.7198 -10.6564 -10.5644 -10.1565 2.1629 3.4323 3.5123 3.8899 4.4640 4.6624 6.2342 6.5868 6.9737 7.5571 7.8314 8.1558 8.6003 8.8433 9.2152 9.5736 9.9138 10.3046 12.4467 12.9577 14.1015 15.2688 19.6650 21.4135 21.7840 22.5740 22.8624 23.1890 23.4606 23.9543 24.1396 25.0942 25.4920 25.7354 25.8795 26.1099 26.4323 26.5502 27.2176 27.6061 28.0115 28.3468 28.8754 29.8195 30.2588 30.4199 30.5300 31.0903 31.2696 31.5034 31.6600 32.0768 32.1408 32.4050 32.6297 33.2338 33.7545 33.8397 34.0872 34.3848 35.1842 35.3697 35.7728 36.4694 36.7007 36.9912 37.2592 37.7320 38.4167 39.2769 40.0184 40.8282 41.4382 41.8946 44.9727 46.0496 46.1479 46.4813 46.7449 47.1344 47.3666 47.4308 47.5338 47.6872 47.7275 47.8401 47.9410 47.9733 48.0747 48.1994 48.6327 48.7716 48.8380 48.9748 49.2775 49.3737 49.7040 50.3874 51.0882 51.1791 51.5910 51.8609 52.8065 52.9153 53.1436 54.0459 54.4519 57.5749 62.2799 64.6237 66.3487 67.0397 67.2673 67.5615 68.3246 68.7827 69.1139 70.9055 72.1618 73.0040 73.5106 73.8257 74.3024 75.2862 75.6167 77.4092 78.4246 83.2893 87.8564 89.0990 89.5624 270.7912 687.4345 689.4010 691.9573 694.1222 694.7356 694.9182 697.4412 889.6102 891.6087 899.1712 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 -0.881159 0.495189 0.491884 0.471581 -0.884005 0.470632 -0.759497 0.505729 0.438844 0.453861 -0.879368 0.445770 -0.860145 0.442978 0.478961 -0.879727 0.460692 0.459769 -0.864073 0.458603 0.426684 0.719547 -0.439886 -0.362721 -0.410144 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 8.8812 0.5048 0.5081 0.5284 8.8840 0.5294 8.7595 0.4943 0.5612 0.5461 8.8794 0.5542 8.8601 0.5570 0.5210 8.8797 0.5393 0.5402 8.8641 0.5414 0.5733 4.2805 9.4399 9.3627 9.4101 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 -0.8812 0.4952 0.4919 0.4716 -0.8840 0.4706 -0.7595 0.5057 0.4388 0.4539 -0.8794 0.4458 -0.8601 0.4430 0.4790 -0.8797 0.4607 0.4598 -0.8641 0.4586 0.4267 0.7195 -0.4399 -0.3627 -0.4101 1.7128 0.7797 0.7849 0.8040 1.6871 0.8040 1.8717 0.7672 0.7897 0.7757 1.6878 0.7997 1.7010 0.7881 0.7866 1.6937 0.8077 0.7964 1.6720 0.8091 0.7990 3.6272 0.9652 1.0542 0.9946 1.7128 0.7797 0.7849 0.8040 1.6871 0.8040 1.8717 0.7672 0.7897 0.7757 1.6878 0.7997 1.7010 0.7881 0.7866 1.6937 0.8077 0.7964 1.6720 0.8091 0.7990 3.6272 0.9652 1.0542 0.9946 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5310 0.5570 0.5488 0.2474 0.2285 0.6372 0.1655 0.6094 0.7868 0.1220 0.1288 0.1899 0.2141 0.7624 0.8558 0.7572 0.7841 0.6804 0.1030 0.6843 0.7258 0.6781 0.7984 0.7796 1.0181 0.8814 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010246066 -857.901743942279 18.63707 -17.43254 1.20453 2.21605 -2.82433 -0.60828 -2.99773 2.02415 -0.97359 1.66396 4.22945 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:.4914,1.9386,1.4535;1.0746,1.12,1.726;.621,2.092,.4456;2.4151,-.3956,1.3665;1.8888,-.1184,-2.1015;1.1786,-.8168,-2.1339;-1.7915,.916,1.349;-.4818,1.6066,1.5288;2.2717,-.0615,-2.9794;-2.4306,.8191,2.057;1.7157,-.1682,2.0292;1.011,-.8104,1.8887;-.0013,-1.9352,-1.992;-.7775,-1.7054,-2.5077;-.2935,-1.81,-1.0725;.5738,2.1151,-1.0795;1.122,1.4061,-1.4685;-.3347,1.8349,-1.2579;3.423,-.7694,.0837;2.9704,-.5463,-.7516;3.6806,-1.6899,.0132;-1.8946,-.1324,.3358;-.7732,-1.0285,.4817;-3.0594,-.8513,.4451;-1.7758,.4507,-.9403; 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 819.1174717293 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 2.160e-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:.4914,1.9386,1.4535;1.0746,1.12,1.726;.621,2.092,.4456;2.4151,-.3956,1.3665;1.8888,-.1184,-2.1015;1.1786,-.8168,-2.1339;-1.7915,.916,1.349;-.4818,1.6066,1.5288;2.2717,-.0615,-2.9794;-2.4306,.8191,2.057;1.7157,-.1682,2.0292;1.011,-.8104,1.8887;-.0013,-1.9352,-1.992;-.7775,-1.7054,-2.5077;-.2935,-1.81,-1.0725;.5738,2.1151,-1.0795;1.122,1.4061,-1.4685;-.3347,1.8349,-1.2579;3.423,-.7694,.0837;2.9704,-.5463,-.7516;3.6806,-1.6899,.0132;-1.8946,-.1324,.3358;-.7732,-1.0285,.4817;-3.0594,-.8513,.4451;-1.7758,.4507,-.9403; -857.98366449 819.11747173 -1677.10113622 -2821.56434522 1144.46320901 -1710.77279959 852.78913510 2.00609122 50.999941611553 50.999941611553 101.999883223105 -54.240265747478 -4.638870776576 -58.879136524054 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 -681.6579 -681.4136 -681.0642 -531.7801 -531.3474 -531.0088 -530.8553 -530.8539 -530.8127 -530.3644 -191.8523 -35.3410 -34.0915 -33.9689 -32.3405 -31.4726 -31.0524 -30.9024 -30.6696 -30.5430 -30.0944 -17.6196 -17.4776 -17.3805 -17.3261 -16.8895 -16.7101 -16.6683 -16.6027 -15.7057 -14.9993 -14.8609 -14.0487 -13.9511 -13.3291 -13.0367 -12.9323 -12.8871 -12.5296 -12.4361 -12.1375 -11.8571 -11.7429 -11.2257 -11.1003 -10.9472 -10.7617 -10.7101 -10.6547 -10.5683 -10.1570 2.1662 3.4368 3.5118 3.9016 4.4605 4.6620 6.2476 6.5856 6.9813 7.5634 7.8334 8.1743 8.6115 8.8563 9.2289 9.5719 9.9224 10.2980 12.4398 12.9428 14.0864 15.2443 19.6646 21.4279 21.7820 22.5691 22.8616 23.1860 23.4670 23.9404 24.1347 25.0895 25.4757 25.7459 25.8780 26.1001 26.4260 26.5534 27.2188 27.6196 28.0178 28.3258 28.8847 29.8240 30.2673 30.4309 30.5277 31.0943 31.2619 31.5243 31.6575 32.0907 32.1571 32.4227 32.6540 33.2248 33.7280 33.8568 34.0747 34.3818 35.1851 35.3823 35.7867 36.4679 36.7121 36.9934 37.2551 37.7344 38.4268 39.2928 40.0200 40.8320 41.4782 41.9079 44.9617 46.0256 46.1393 46.4807 46.7471 47.1473 47.3679 47.4294 47.5257 47.6992 47.7357 47.8416 47.9492 47.9801 48.0669 48.1948 48.6275 48.7596 48.8437 48.9771 49.2610 49.3592 49.6925 50.3812 51.0791 51.1594 51.5906 51.8581 52.7948 52.9337 53.1295 54.0254 54.4234 57.5325 62.2326 64.5827 66.3223 67.0645 67.2737 67.6159 68.3457 68.7831 69.1219 70.8923 72.1701 73.0492 73.5350 73.8418 74.2790 75.4018 75.6951 77.4159 78.4676 83.2496 87.8310 89.0681 89.5343 270.7524 687.4435 689.4155 691.9768 694.1343 694.7628 694.9384 697.4571 889.5934 891.5858 899.1342 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 -0.881288 0.494913 0.491872 0.471897 -0.884262 0.470916 -0.760441 0.505712 0.438747 0.453996 -0.879649 0.445529 -0.860274 0.443055 0.479029 -0.879714 0.460998 0.459695 -0.864586 0.458611 0.427082 0.721658 -0.439967 -0.363548 -0.409980 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 8.8813 0.5051 0.5081 0.5281 8.8843 0.5291 8.7604 0.4943 0.5613 0.5460 8.8796 0.5545 8.8603 0.5569 0.5210 8.8797 0.5390 0.5403 8.8646 0.5414 0.5729 4.2783 9.4400 9.3635 9.4100 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 -0.8813 0.4949 0.4919 0.4719 -0.8843 0.4709 -0.7604 0.5057 0.4387 0.4540 -0.8796 0.4455 -0.8603 0.4431 0.4790 -0.8797 0.4610 0.4597 -0.8646 0.4586 0.4271 0.7217 -0.4400 -0.3635 -0.4100 1.7125 0.7801 0.7849 0.8035 1.6868 0.8038 1.8705 0.7671 0.7897 0.7756 1.6872 0.7997 1.7011 0.7881 0.7867 1.6939 0.8074 0.7964 1.6712 0.8092 0.7988 3.6243 0.9652 1.0532 0.9950 1.7125 0.7801 0.7849 0.8035 1.6868 0.8038 1.8705 0.7671 0.7897 0.7756 1.6872 0.7997 1.7011 0.7881 0.7867 1.6939 0.8074 0.7964 1.6712 0.8092 0.7988 3.6243 0.9652 1.0532 0.9950 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5317 0.5564 0.5484 0.2471 0.2291 0.6364 0.1658 0.6085 0.7868 0.1221 0.1294 0.1906 0.2143 0.7623 0.8542 0.7578 0.7839 0.6801 0.1034 0.6839 0.7259 0.6775 0.7980 0.7797 1.0170 0.8816 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010243774 -857.901784420950 18.71159 -17.47447 1.23712 2.22556 -2.83181 -0.60625 -3.00043 2.02205 -0.97838 1.68974 4.29498 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:.4923,1.9383,1.4515;1.0742,1.1195,1.7255;.6225,2.0906,.4433;2.4146,-.3978,1.3655;1.8902,-.1204,-2.0988;1.1734,-.8122,-2.1315;-1.7895,.9144,1.35;-.4813,1.6066,1.5268;2.2716,-.0637,-2.9773;-2.4291,.8203,2.0578;1.7143,-.1702,2.0275;1.0095,-.812,1.8867;-.0013,-1.9349,-1.9915;-.7766,-1.7007,-2.5076;-.2943,-1.8115,-1.072;.574,2.1153,-1.0812;1.1215,1.4056,-1.4701;-.3348,1.836,-1.2593;3.4251,-.7678,.0856;2.9724,-.5445,-.7499;3.6907,-1.6859,.0131;-1.8966,-.1333,.3363;-.7785,-1.0336,.4819;-3.0639,-.848,.4461;-1.7764,.4498,-.9395; 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 819.0265091490 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 2.160e-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:.4923,1.9383,1.4515;1.0742,1.1195,1.7255;.6225,2.0906,.4433;2.4146,-.3978,1.3655;1.8902,-.1204,-2.0988;1.1734,-.8122,-2.1315;-1.7895,.9144,1.35;-.4813,1.6066,1.5268;2.2716,-.0637,-2.9773;-2.4291,.8203,2.0578;1.7143,-.1702,2.0275;1.0095,-.812,1.8867;-.0013,-1.9349,-1.9915;-.7766,-1.7007,-2.5076;-.2943,-1.8115,-1.072;.574,2.1153,-1.0812;1.1215,1.4056,-1.4701;-.3348,1.836,-1.2593;3.4251,-.7678,.0856;2.9724,-.5445,-.7499;3.6907,-1.6859,.0131;-1.8966,-.1333,.3363;-.7785,-1.0336,.4819;-3.0639,-.848,.4461;-1.7764,.4498,-.9395; -857.98366399 819.02650915 -1677.01017314 -2821.38089635 1144.37072321 -1710.77054413 852.78688013 2.00609388 50.999939322252 50.999939322252 101.999878644504 -54.240039057422 -4.638877055134 -58.878916112556 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 -681.6593 -681.4161 -681.0654 -531.7800 -531.3487 -531.0065 -530.8630 -530.8525 -530.8027 -530.3654 -191.8546 -35.3428 -34.0936 -33.9703 -32.3398 -31.4730 -31.0469 -30.9037 -30.6734 -30.5352 -30.0956 -17.6194 -17.4782 -17.3800 -17.3286 -16.8912 -16.7070 -16.6684 -16.6078 -15.7068 -15.0013 -14.8624 -14.0469 -13.9528 -13.3278 -13.0354 -12.9337 -12.8888 -12.5306 -12.4318 -12.1352 -11.8595 -11.7448 -11.2267 -11.0987 -10.9471 -10.7644 -10.7052 -10.6607 -10.5641 -10.1583 2.1653 3.4379 3.5100 3.9010 4.4608 4.6543 6.2466 6.5849 6.9833 7.5650 7.8307 8.1787 8.6115 8.8581 9.2291 9.5685 9.9206 10.2964 12.4385 12.9400 14.0856 15.2442 19.6630 21.4304 21.7759 22.5695 22.8596 23.1845 23.4725 23.9318 24.1327 25.0906 25.4667 25.7432 25.8764 26.0978 26.4215 26.5538 27.2163 27.6151 28.0220 28.3168 28.8894 29.8173 30.2701 30.4232 30.5180 31.0919 31.2551 31.5248 31.6595 32.0908 32.1621 32.4252 32.6634 33.2192 33.7239 33.8625 34.0680 34.3763 35.1824 35.3828 35.7917 36.4651 36.7145 36.9900 37.2538 37.7299 38.4295 39.2917 40.0271 40.8369 41.5023 41.9034 44.9640 46.0215 46.1441 46.4878 46.7474 47.1465 47.3672 47.4317 47.5292 47.7029 47.7340 47.8476 47.9540 47.9808 48.0667 48.1990 48.6262 48.7602 48.8368 48.9822 49.2551 49.3583 49.6811 50.3785 51.0763 51.1583 51.5884 51.8541 52.7921 52.9342 53.1283 54.0163 54.4118 57.5203 62.2283 64.5731 66.3234 67.0631 67.2610 67.6287 68.3448 68.7807 69.1181 70.8930 72.1726 73.0431 73.5432 73.8279 74.2789 75.4164 75.7214 77.4180 78.4793 83.2438 87.8295 89.0651 89.5355 270.7526 687.4440 689.4128 691.9823 694.1375 694.7745 694.9453 697.4564 889.5924 891.5837 899.1271 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 -0.881365 0.494923 0.491858 0.471964 -0.884389 0.470758 -0.760632 0.505738 0.438776 0.454070 -0.879990 0.445539 -0.859701 0.442841 0.478979 -0.879454 0.460810 0.459581 -0.864737 0.458838 0.427173 0.721683 -0.439799 -0.363494 -0.409970 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 8.8814 0.5051 0.5081 0.5280 8.8844 0.5292 8.7606 0.4943 0.5612 0.5459 8.8800 0.5545 8.8597 0.5572 0.5210 8.8795 0.5392 0.5404 8.8647 0.5412 0.5728 4.2783 9.4398 9.3635 9.4100 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 -0.8814 0.4949 0.4919 0.4720 -0.8844 0.4708 -0.7606 0.5057 0.4388 0.4541 -0.8800 0.4455 -0.8597 0.4428 0.4790 -0.8795 0.4608 0.4596 -0.8647 0.4588 0.4272 0.7217 -0.4398 -0.3635 -0.4100 1.7124 0.7801 0.7848 0.8035 1.6866 0.8040 1.8702 0.7670 0.7897 0.7756 1.6867 0.7997 1.7020 0.7882 0.7867 1.6941 0.8076 0.7965 1.6711 0.8089 0.7988 3.6242 0.9654 1.0532 0.9950 1.7124 0.7801 0.7848 0.8035 1.6866 0.8040 1.8702 0.7670 0.7897 0.7756 1.6867 0.7997 1.7020 0.7882 0.7867 1.6941 0.8076 0.7965 1.6711 0.8089 0.7988 3.6242 0.9654 1.0532 0.9950 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5320 0.5563 0.5482 0.2469 0.2291 0.6361 0.1660 0.6080 0.7868 0.1224 0.1294 0.1914 0.2144 0.7622 0.8539 0.7578 0.7840 0.6801 0.1035 0.6838 0.7262 0.6772 0.7979 0.7800 1.0170 0.8818 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010242275 -857.901808661285 18.73601 -17.49635 1.23966 2.24116 -2.83795 -0.59678 -3.00810 2.02415 -0.98395 1.69147 4.29937 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:.4931,1.9369,1.4498;1.0738,1.118,1.7255;.6238,2.0885,.4415;2.4148,-.4003,1.366;1.8916,-.1217,-2.0963;1.1721,-.8117,-2.1291;-1.7882,.9133,1.3495;-.4808,1.6057,1.5247;2.2719,-.0656,-2.9754;-2.4283,.8224,2.057;1.712,-.1735,2.0258;1.0072,-.8145,1.8819;-.0047,-1.9311,-1.9919;-.7818,-1.6964,-2.5068;-.2967,-1.8108,-1.072;.575,2.1152,-1.0829;1.1222,1.4052,-1.4717;-.3339,1.8371,-1.2619;3.4303,-.763,.0871;2.976,-.5419,-.7494;3.7003,-1.6798,.0158;-1.8983,-.1351,.3375;-.7839,-1.0386,.4844;-3.0674,-.8449,.4486;-1.7762,.4459,-.939; 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 819.0110956799 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.154e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 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:.4931,1.9369,1.4498;1.0738,1.118,1.7255;.6238,2.0885,.4415;2.4148,-.4003,1.366;1.8916,-.1217,-2.0963;1.1721,-.8117,-2.1291;-1.7882,.9133,1.3495;-.4808,1.6057,1.5247;2.2719,-.0656,-2.9754;-2.4283,.8224,2.057;1.712,-.1735,2.0258;1.0072,-.8145,1.8819;-.0047,-1.9311,-1.9919;-.7818,-1.6964,-2.5068;-.2967,-1.8108,-1.072;.575,2.1152,-1.0829;1.1222,1.4052,-1.4717;-.3339,1.8371,-1.2619;3.4303,-.763,.0871;2.976,-.5419,-.7494;3.7003,-1.6798,.0158;-1.8983,-.1351,.3375;-.7839,-1.0386,.4844;-3.0674,-.8449,.4486;-1.7762,.4459,-.939; -857.98371302 819.01109568 -1676.99480870 -2821.35370841 1144.35889971 -1710.77234179 852.78862877 2.00609188 50.999937417251 50.999937417251 101.999874834501 -54.240178842312 -4.638926396980 -58.879105239292 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 -681.6577 -681.4122 -681.0637 -531.7788 -531.3525 -531.0126 -530.8664 -530.8484 -530.8049 -530.3607 -191.8459 -35.3458 -34.0934 -33.9731 -32.3385 -31.4715 -31.0420 -30.9037 -30.6743 -30.5301 -30.0965 -17.6193 -17.4770 -17.3777 -17.3276 -16.8892 -16.7049 -16.6672 -16.6107 -15.7088 -15.0030 -14.8646 -14.0495 -13.9530 -13.3247 -13.0330 -12.9364 -12.8890 -12.5298 -12.4307 -12.1331 -11.8591 -11.7448 -11.2256 -11.0993 -10.9448 -10.7655 -10.7023 -10.6633 -10.5613 -10.1566 2.1641 3.4389 3.5094 3.9006 4.4640 4.6498 6.2448 6.5848 6.9847 7.5653 7.8337 8.1795 8.6097 8.8533 9.2281 9.5692 9.9175 10.3024 12.4481 12.9492 14.0978 15.2653 19.6634 21.4341 21.7733 22.5703 22.8573 23.1767 23.4833 23.9321 24.1311 25.0917 25.4600 25.7429 25.8760 26.0958 26.4197 26.5594 27.2158 27.6149 28.0264 28.3102 28.8919 29.8097 30.2730 30.4174 30.5117 31.0939 31.2442 31.5112 31.6577 32.0874 32.1637 32.4222 32.6612 33.2143 33.7157 33.8696 34.0664 34.3739 35.1886 35.3834 35.8022 36.4666 36.7286 36.9926 37.2584 37.7295 38.4315 39.2963 40.0468 40.8261 41.5240 41.8975 44.9820 46.0325 46.1617 46.4858 46.7492 47.1505 47.3666 47.4332 47.5310 47.7061 47.7354 47.8532 47.9577 47.9817 48.0687 48.2005 48.6247 48.7609 48.8367 48.9891 49.2600 49.3667 49.6841 50.3804 51.0820 51.1751 51.5940 51.8514 52.7928 52.9264 53.1155 54.0070 54.4122 57.5244 62.2515 64.5852 66.3468 67.0541 67.2395 67.6275 68.3497 68.7907 69.1168 70.9107 72.1800 73.0286 73.5299 73.8219 74.2993 75.4005 75.7086 77.4181 78.4917 83.2600 87.8507 89.0822 89.5618 270.7847 687.4385 689.4061 691.9730 694.1352 694.7702 694.9436 697.4560 889.6067 891.5980 899.1441 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 -0.881439 0.494959 0.491847 0.471797 -0.884447 0.470893 -0.760443 0.505752 0.438779 0.454085 -0.880165 0.445593 -0.859740 0.442962 0.479070 -0.879217 0.460806 0.459427 -0.864835 0.458859 0.427159 0.720603 -0.439312 -0.362835 -0.410159 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 8.8814 0.5050 0.5082 0.5282 8.8844 0.5291 8.7604 0.4942 0.5612 0.5459 8.8802 0.5544 8.8597 0.5570 0.5209 8.8792 0.5392 0.5406 8.8648 0.5411 0.5728 4.2794 9.4393 9.3628 9.4102 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 -0.8814 0.4950 0.4918 0.4718 -0.8844 0.4709 -0.7604 0.5058 0.4388 0.4541 -0.8802 0.4456 -0.8597 0.4430 0.4791 -0.8792 0.4608 0.4594 -0.8648 0.4589 0.4272 0.7206 -0.4393 -0.3628 -0.4102 1.7123 0.7801 0.7848 0.8036 1.6867 0.8038 1.8704 0.7669 0.7897 0.7756 1.6864 0.7997 1.7021 0.7883 0.7866 1.6942 0.8077 0.7965 1.6710 0.8088 0.7988 3.6256 0.9659 1.0539 0.9945 1.7123 0.7801 0.7848 0.8036 1.6867 0.8038 1.8704 0.7669 0.7897 0.7756 1.6864 0.7997 1.7021 0.7883 0.7866 1.6942 0.8077 0.7965 1.6710 0.8088 0.7988 3.6256 0.9659 1.0539 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5322 0.5563 0.5479 0.2467 0.2291 0.6361 0.1661 0.6076 0.7868 0.1226 0.1294 0.1915 0.2146 0.7622 0.8539 0.7576 0.7838 0.6801 0.1034 0.6836 0.7268 0.6770 0.7979 0.7806 1.0178 0.8818 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010240828 -857.901833655952 18.75671 -17.51602 1.24069 2.25835 -2.85249 -0.59414 -3.02301 2.03429 -0.98872 1.69407 4.30599 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:.4936,1.9353,1.4489;1.0746,1.1157,1.7216;.6226,2.09,.441;2.4145,-.4008,1.3664;1.8922,-.1235,-2.0942;1.1719,-.8129,-2.1277;-1.7879,.9135,1.3489;-.4803,1.6037,1.5243;2.2723,-.0678,-2.9735;-2.4283,.825,2.0564;1.7095,-.1768,2.0246;1.0048,-.817,1.8762;-.0082,-1.9277,-1.9925;-.7858,-1.6924,-2.5064;-.2998,-1.809,-1.0724;.5767,2.1146,-1.0839;1.1241,1.4037,-1.4709;-.3322,1.8373,-1.264;3.434,-.7586,.0883;2.9789,-.5392,-.7483;3.7077,-1.6745,.0171;-1.8992,-.1366,.339;-.7865,-1.0413,.4873;-3.069,-.8442,.4513;-1.776,.4423,-.9385; 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 819.0518704712 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 2.152e-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:.4936,1.9353,1.4489;1.0746,1.1157,1.7216;.6226,2.09,.441;2.4145,-.4008,1.3664;1.8922,-.1235,-2.0942;1.1719,-.8129,-2.1277;-1.7879,.9135,1.3489;-.4803,1.6037,1.5243;2.2723,-.0678,-2.9735;-2.4283,.825,2.0564;1.7095,-.1768,2.0246;1.0048,-.817,1.8762;-.0082,-1.9277,-1.9925;-.7858,-1.6924,-2.5064;-.2998,-1.809,-1.0724;.5767,2.1146,-1.0839;1.1241,1.4037,-1.4709;-.3322,1.8373,-1.264;3.434,-.7586,.0883;2.9789,-.5392,-.7483;3.7077,-1.6745,.0171;-1.8992,-.1366,.339;-.7865,-1.0413,.4873;-3.069,-.8442,.4513;-1.776,.4423,-.9385; -857.98375886 819.05187047 -1677.03562933 -2821.43339746 1144.39776813 -1710.77375284 852.78999398 2.00609032 50.999934056265 50.999934056265 101.999868112530 -54.240342954879 -4.638967903857 -58.879310858736 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 -681.6603 -681.4092 -681.0653 -531.7774 -531.3526 -531.0132 -530.8681 -530.8471 -530.8027 -530.3620 -191.8443 -35.3485 -34.0942 -33.9753 -32.3380 -31.4719 -31.0402 -30.9049 -30.6750 -30.5283 -30.0987 -17.6181 -17.4768 -17.3771 -17.3270 -16.8891 -16.7048 -16.6676 -16.6132 -15.7115 -15.0045 -14.8664 -14.0530 -13.9523 -13.3240 -13.0332 -12.9401 -12.8882 -12.5295 -12.4309 -12.1323 -11.8597 -11.7456 -11.2262 -11.0999 -10.9457 -10.7652 -10.7013 -10.6638 -10.5602 -10.1584 2.1640 3.4409 3.5090 3.9026 4.4662 4.6453 6.2436 6.5860 6.9850 7.5662 7.8358 8.1829 8.6111 8.8518 9.2292 9.5681 9.9185 10.3041 12.4528 12.9503 14.1037 15.2729 19.6661 21.4359 21.7688 22.5718 22.8554 23.1715 23.4869 23.9367 24.1305 25.0917 25.4609 25.7460 25.8795 26.0922 26.4178 26.5653 27.2139 27.6120 28.0264 28.3087 28.8910 29.8059 30.2774 30.4161 30.5111 31.1002 31.2386 31.5002 31.6580 32.0855 32.1638 32.4183 32.6603 33.2084 33.7077 33.8711 34.0678 34.3732 35.1952 35.3818 35.8087 36.4716 36.7433 36.9949 37.2639 37.7258 38.4327 39.3121 40.0755 40.8043 41.5229 41.8947 44.9851 46.0374 46.1683 46.4835 46.7523 47.1541 47.3680 47.4309 47.5332 47.7068 47.7365 47.8554 47.9583 47.9808 48.0700 48.2016 48.6238 48.7587 48.8390 48.9912 49.2636 49.3681 49.6900 50.3841 51.0833 51.1800 51.5975 51.8509 52.7898 52.9266 53.1093 54.0078 54.4132 57.5237 62.2589 64.5936 66.3504 67.0468 67.2399 67.6203 68.3495 68.7924 69.1158 70.9182 72.1841 73.0267 73.5285 73.8247 74.3007 75.4000 75.7229 77.4084 78.5062 83.2649 87.8596 89.0862 89.5733 270.7942 687.4430 689.4066 691.9738 694.1309 694.7742 694.9441 697.4608 889.6101 891.6020 899.1513 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 -0.881470 0.494775 0.491878 0.471674 -0.884510 0.471049 -0.760375 0.505784 0.438728 0.454137 -0.880166 0.445704 -0.859831 0.443057 0.479166 -0.879146 0.460840 0.459285 -0.864801 0.458804 0.427102 0.720258 -0.439036 -0.362481 -0.410425 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 8.8815 0.5052 0.5081 0.5283 8.8845 0.5290 8.7604 0.4942 0.5613 0.5459 8.8802 0.5543 8.8598 0.5569 0.5208 8.8791 0.5392 0.5407 8.8648 0.5412 0.5729 4.2797 9.4390 9.3625 9.4104 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 -0.8815 0.4948 0.4919 0.4717 -0.8845 0.4710 -0.7604 0.5058 0.4387 0.4541 -0.8802 0.4457 -0.8598 0.4431 0.4792 -0.8791 0.4608 0.4593 -0.8648 0.4588 0.4271 0.7203 -0.4390 -0.3625 -0.4104 1.7122 0.7803 0.7848 0.8038 1.6867 0.8036 1.8704 0.7668 0.7897 0.7755 1.6864 0.7998 1.7021 0.7883 0.7865 1.6942 0.8077 0.7965 1.6710 0.8089 0.7988 3.6260 0.9664 1.0544 0.9940 1.7122 0.7803 0.7848 0.8038 1.6867 0.8036 1.8704 0.7668 0.7897 0.7755 1.6864 0.7998 1.7021 0.7883 0.7865 1.6942 0.8077 0.7965 1.6710 0.8089 0.7988 3.6260 0.9664 1.0544 0.9940 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5321 0.5565 0.5477 0.2470 0.2288 0.6363 0.1661 0.6074 0.7868 0.1228 0.1294 0.1915 0.2149 0.7622 0.8538 0.7571 0.7837 0.6801 0.1032 0.6834 0.7273 0.6771 0.7979 0.7807 1.0183 0.8817 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010242309 -857.901846805720 18.76881 -17.52610 1.24271 2.27550 -2.86567 -0.59017 -3.04125 2.04672 -0.99453 1.69756 4.31487 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:.4942,1.9335,1.4477;1.0724,1.113,1.7235;.6257,2.0858,.4399;2.4137,-.4013,1.3654;1.8921,-.1253,-2.0917;1.1728,-.8158,-2.1253;-1.7876,.9143,1.3483;-.4808,1.6039,1.5219;2.2726,-.0707,-2.971;-2.428,.8284,2.0562;1.7067,-.1809,2.0222;1.0019,-.8201,1.8688;-.0124,-1.9242,-1.9934;-.7896,-1.6851,-2.5058;-.3034,-1.8079,-1.0727;.578,2.1141,-1.0855;1.1251,1.4029,-1.4724;-.331,1.8381,-1.2663;3.4384,-.7526,.0893;2.9815,-.5376,-.7471;3.7185,-1.6668,.0191;-1.9003,-.138,.3408;-.7891,-1.0441,.4904;-3.071,-.8439,.4547;-1.7763,.4386,-.9379; 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 819.0831569653 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 2.152e-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:.4942,1.9335,1.4477;1.0724,1.113,1.7235;.6257,2.0858,.4399;2.4137,-.4013,1.3654;1.8921,-.1253,-2.0917;1.1728,-.8158,-2.1253;-1.7876,.9143,1.3483;-.4808,1.6039,1.5219;2.2726,-.0707,-2.971;-2.428,.8284,2.0562;1.7067,-.1809,2.0222;1.0019,-.8201,1.8688;-.0124,-1.9242,-1.9934;-.7896,-1.6851,-2.5058;-.3034,-1.8079,-1.0727;.578,2.1141,-1.0855;1.1251,1.4029,-1.4724;-.331,1.8381,-1.2663;3.4384,-.7526,.0893;2.9815,-.5376,-.7471;3.7185,-1.6668,.0191;-1.9003,-.138,.3408;-.7891,-1.0441,.4904;-3.071,-.8439,.4547;-1.7763,.4386,-.9379; -857.98379713 819.08315697 -1677.06695409 -2821.49430467 1144.42735058 -1710.77425322 852.79045609 2.00608982 50.999932959377 50.999932959377 101.999865918755 -54.240408340751 -4.638992182177 -58.879400522928 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 -681.6636 -681.4080 -681.0670 -531.7754 -531.3534 -531.0127 -530.8690 -530.8432 -530.8033 -530.3648 -191.8468 -35.3497 -34.0950 -33.9761 -32.3367 -31.4739 -31.0396 -30.9056 -30.6751 -30.5276 -30.1004 -17.6158 -17.4771 -17.3769 -17.3271 -16.8911 -16.7054 -16.6683 -16.6146 -15.7132 -15.0054 -14.8671 -14.0556 -13.9516 -13.3230 -13.0337 -12.9425 -12.8872 -12.5292 -12.4310 -12.1323 -11.8603 -11.7465 -11.2272 -11.1021 -10.9470 -10.7640 -10.6979 -10.6648 -10.5608 -10.1606 2.1642 3.4429 3.5078 3.9064 4.4676 4.6412 6.2427 6.5869 6.9850 7.5672 7.8362 8.1882 8.6125 8.8489 9.2322 9.5719 9.9205 10.3021 12.4516 12.9466 14.1050 15.2717 19.6703 21.4348 21.7672 22.5676 22.8530 23.1656 23.4997 23.9431 24.1238 25.0928 25.4570 25.7489 25.8795 26.0885 26.4141 26.5691 27.2139 27.6141 28.0290 28.3073 28.8912 29.8028 30.2798 30.4173 30.5108 31.1062 31.2283 31.4928 31.6591 32.0854 32.1642 32.4174 32.6607 33.2053 33.7029 33.8723 34.0691 34.3704 35.2021 35.3796 35.8183 36.4721 36.7573 36.9972 37.2699 37.7242 38.4347 39.3157 40.1092 40.7966 41.5277 41.8898 44.9833 46.0364 46.1690 46.4804 46.7499 47.1570 47.3671 47.4309 47.5334 47.7096 47.7365 47.8562 47.9561 47.9826 48.0699 48.2003 48.6211 48.7577 48.8378 48.9942 49.2608 49.3650 49.6931 50.3887 51.0812 51.1798 51.6000 51.8479 52.7938 52.9207 53.1006 54.0046 54.4087 57.5190 62.2537 64.5929 66.3437 67.0390 67.2351 67.6203 68.3506 68.7920 69.1141 70.9193 72.1832 73.0293 73.5313 73.8169 74.2982 75.4156 75.7397 77.4164 78.5158 83.2595 87.8593 89.0798 89.5764 270.7899 687.4473 689.4091 691.9683 694.1351 694.7786 694.9470 697.4635 889.6063 891.5996 899.1505 -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 -0.881527 0.494804 0.491751 0.471551 -0.884572 0.471205 -0.760466 0.505849 0.438662 0.454198 -0.880436 0.445816 -0.859899 0.443183 0.479212 -0.878916 0.460889 0.459094 -0.864696 0.458723 0.427038 0.720482 -0.438866 -0.362347 -0.410733 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 8.8815 0.5052 0.5082 0.5284 8.8846 0.5288 8.7605 0.4942 0.5613 0.5458 8.8804 0.5542 8.8599 0.5568 0.5208 8.8789 0.5391 0.5409 8.8647 0.5413 0.5730 4.2795 9.4389 9.3623 9.4107 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 -0.8815 0.4948 0.4918 0.4716 -0.8846 0.4712 -0.7605 0.5058 0.4387 0.4542 -0.8804 0.4458 -0.8599 0.4432 0.4792 -0.8789 0.4609 0.4591 -0.8647 0.4587 0.4270 0.7205 -0.4389 -0.3623 -0.4107 1.7121 0.7803 0.7850 0.8039 1.6867 0.8035 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7021 0.7883 0.7864 1.6944 0.8076 0.7965 1.6710 0.8089 0.7989 3.6257 0.9667 1.0546 0.9935 1.7121 0.7803 0.7850 0.8039 1.6867 0.8035 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7021 0.7883 0.7864 1.6944 0.8076 0.7965 1.6710 0.8089 0.7989 3.6257 0.9667 1.0546 0.9935 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5321 0.5567 0.5473 0.2470 0.2288 0.6365 0.1661 0.6072 0.7869 0.1229 0.1294 0.1916 0.2151 0.7621 0.8535 0.7566 0.7835 0.6802 0.1031 0.6832 0.7279 0.6771 0.7980 0.7806 1.0186 0.8816 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010244300 -857.901858363484 18.78556 -17.53753 1.24803 2.29183 -2.87965 -0.58782 -3.05908 2.06174 -0.99735 1.70230 4.32689 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:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4034,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1375,.3407;-.788,-1.0428,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; 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 819.0704258432 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.154e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4034,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1375,.3407;-.788,-1.0428,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; -857.98379503 819.07042584 -1677.05422088 -2821.46604400 1144.41182312 -1710.77351758 852.78972254 2.00609068 50.999932820433 50.999932820433 101.999865640865 -54.240295142943 -4.638965464158 -58.879260607101 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 -681.6671 -681.4091 -681.0667 -531.7745 -531.3539 -531.0171 -530.8678 -530.8470 -530.8020 -530.3671 -191.8491 -35.3498 -34.0965 -33.9760 -32.3361 -31.4748 -31.0418 -30.9071 -30.6758 -30.5301 -30.1013 -17.6156 -17.4772 -17.3773 -17.3282 -16.8914 -16.7071 -16.6699 -16.6147 -15.7135 -15.0062 -14.8675 -14.0548 -13.9518 -13.3234 -13.0349 -12.9433 -12.8878 -12.5303 -12.4326 -12.1339 -11.8617 -11.7475 -11.2286 -11.1022 -10.9479 -10.7668 -10.7004 -10.6644 -10.5608 -10.1625 2.1638 3.4432 3.5073 3.9065 4.4682 4.6396 6.2413 6.5852 6.9839 7.5654 7.8353 8.1871 8.6114 8.8466 9.2309 9.5689 9.9190 10.2986 12.4486 12.9432 14.1012 15.2654 19.6698 21.4342 21.7685 22.5657 22.8545 23.1664 23.5022 23.9427 24.1239 25.0931 25.4569 25.7472 25.8811 26.0883 26.4138 26.5695 27.2133 27.6148 28.0296 28.3061 28.8909 29.7987 30.2816 30.4133 30.5131 31.1065 31.2250 31.4914 31.6591 32.0868 32.1634 32.4170 32.6581 33.2045 33.7011 33.8724 34.0671 34.3711 35.2012 35.3778 35.8153 36.4763 36.7542 36.9974 37.2685 37.7207 38.4335 39.3192 40.1102 40.7931 41.5191 41.8884 44.9785 46.0313 46.1626 46.4820 46.7495 47.1545 47.3672 47.4301 47.5323 47.7079 47.7342 47.8551 47.9537 47.9826 48.0689 48.1980 48.6200 48.7568 48.8356 48.9919 49.2597 49.3601 49.6897 50.3875 51.0774 51.1735 51.5972 51.8456 52.7905 52.9210 53.1006 54.0064 54.4075 57.5168 62.2451 64.5888 66.3399 67.0419 67.2242 67.6236 68.3515 68.7933 69.1138 70.9132 72.1822 73.0280 73.5291 73.8144 74.2920 75.4061 75.7293 77.4135 78.5152 83.2544 87.8516 89.0711 89.5711 270.7803 687.4431 689.4074 691.9679 694.1300 694.7769 694.9456 697.4644 889.5991 891.5960 899.1462 -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 -0.881505 0.494819 0.491768 0.471541 -0.884556 0.471125 -0.760510 0.505850 0.438699 0.454207 -0.880477 0.445820 -0.859830 0.443192 0.479166 -0.878921 0.460870 0.459047 -0.864602 0.458735 0.426989 0.720747 -0.439016 -0.362468 -0.410691 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 8.8815 0.5052 0.5082 0.5285 8.8846 0.5289 8.7605 0.4941 0.5613 0.5458 8.8805 0.5542 8.8598 0.5568 0.5208 8.8789 0.5391 0.5410 8.8646 0.5413 0.5730 4.2793 9.4390 9.3625 9.4107 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 -0.8815 0.4948 0.4918 0.4715 -0.8846 0.4711 -0.7605 0.5059 0.4387 0.4542 -0.8805 0.4458 -0.8598 0.4432 0.4792 -0.8789 0.4609 0.4590 -0.8646 0.4587 0.4270 0.7207 -0.4390 -0.3625 -0.4107 1.7122 0.7803 0.7850 0.8039 1.6867 0.8036 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7022 0.7883 0.7864 1.6943 0.8076 0.7965 1.6712 0.8089 0.7989 3.6254 0.9665 1.0544 0.9936 1.7122 0.7803 0.7850 0.8039 1.6867 0.8036 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7022 0.7883 0.7864 1.6943 0.8076 0.7965 1.6712 0.8089 0.7989 3.6254 0.9665 1.0544 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5321 0.5569 0.5473 0.2470 0.2286 0.6365 0.1661 0.6073 0.7869 0.1229 0.1293 0.1916 0.2151 0.7621 0.8534 0.7565 0.7835 0.6803 0.1030 0.6832 0.7280 0.6772 0.7981 0.7804 1.0184 0.8817 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010244783 -857.901862015415 18.78198 -17.53578 1.24620 2.28929 -2.87649 -0.58720 -3.05789 2.06219 -0.99570 1.69977 4.32048 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:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4034,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1375,.3407;-.788,-1.0428,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; 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 819.0704258432 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.154e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4034,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1375,.3407;-.788,-1.0428,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; -857.98378681 819.07042584 -1677.05421265 -2821.46612464 1144.41191199 -1710.77358445 852.78979765 2.00609059 50.999932829619 50.999932829619 101.999865659237 -54.240322748412 -4.638965804203 -58.879288552615 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 -681.6651 -681.4100 -681.0688 -531.7763 -531.3521 -531.0149 -530.8689 -530.8433 -530.8021 -530.3667 -191.8502 -35.3497 -34.0960 -33.9766 -32.3367 -31.4739 -31.0410 -30.9064 -30.6753 -30.5294 -30.1013 -17.6162 -17.4776 -17.3769 -17.3278 -16.8911 -16.7064 -16.6690 -16.6143 -15.7135 -15.0059 -14.8676 -14.0542 -13.9517 -13.3232 -13.0345 -12.9430 -12.8878 -12.5304 -12.4323 -12.1336 -11.8614 -11.7476 -11.2286 -11.1016 -10.9481 -10.7659 -10.6996 -10.6644 -10.5605 -10.1623 2.1642 3.4438 3.5075 3.9067 4.4687 4.6400 6.2416 6.5857 6.9841 7.5653 7.8355 8.1875 8.6116 8.8469 9.2312 9.5690 9.9191 10.2987 12.4484 12.9429 14.1010 15.2649 19.6697 21.4340 21.7689 22.5659 22.8546 23.1669 23.5024 23.9430 24.1239 25.0935 25.4572 25.7477 25.8815 26.0885 26.4143 26.5697 27.2135 27.6150 28.0299 28.3067 28.8911 29.7992 30.2818 30.4140 30.5134 31.1068 31.2254 31.4919 31.6594 32.0868 32.1635 32.4174 32.6586 33.2047 33.7018 33.8725 34.0674 34.3713 35.2014 35.3777 35.8158 36.4764 36.7544 36.9977 37.2689 37.7208 38.4338 39.3194 40.1108 40.7936 41.5190 41.8889 44.9785 46.0314 46.1626 46.4818 46.7494 47.1548 47.3677 47.4305 47.5329 47.7085 47.7349 47.8553 47.9537 47.9832 48.0693 48.1982 48.6199 48.7572 48.8358 48.9921 49.2600 49.3603 49.6900 50.3879 51.0775 51.1736 51.5974 51.8458 52.7910 52.9211 53.1011 54.0066 54.4074 57.5170 62.2449 64.5886 66.3397 67.0422 67.2248 67.6241 68.3516 68.7934 69.1142 70.9129 72.1819 73.0284 73.5293 73.8149 74.2918 75.4069 75.7302 77.4131 78.5148 83.2542 87.8518 89.0707 89.5706 270.7794 687.4442 689.4081 691.9684 694.1303 694.7784 694.9468 697.4636 889.5999 891.5948 899.1458 -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 -0.881513 0.494811 0.491791 0.471513 -0.884541 0.471091 -0.760514 0.505852 0.438700 0.454210 -0.880471 0.445831 -0.859770 0.443183 0.479146 -0.878935 0.460863 0.459034 -0.864563 0.458719 0.426991 0.720797 -0.439040 -0.362506 -0.410679 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 8.8815 0.5052 0.5082 0.5285 8.8845 0.5289 8.7605 0.4941 0.5613 0.5458 8.8805 0.5542 8.8598 0.5568 0.5209 8.8789 0.5391 0.5410 8.8646 0.5413 0.5730 4.2792 9.4390 9.3625 9.4107 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 -0.8815 0.4948 0.4918 0.4715 -0.8845 0.4711 -0.7605 0.5059 0.4387 0.4542 -0.8805 0.4458 -0.8598 0.4432 0.4791 -0.8789 0.4609 0.4590 -0.8646 0.4587 0.4270 0.7208 -0.4390 -0.3625 -0.4107 1.7122 0.7803 0.7849 0.8040 1.6867 0.8036 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7023 0.7883 0.7864 1.6943 0.8076 0.7965 1.6712 0.8089 0.7989 3.6253 0.9665 1.0544 0.9936 1.7122 0.7803 0.7849 0.8040 1.6867 0.8036 1.8703 0.7667 0.7897 0.7755 1.6861 0.8000 1.7023 0.7883 0.7864 1.6943 0.8076 0.7965 1.6712 0.8089 0.7989 3.6253 0.9665 1.0544 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5320 0.5569 0.5473 0.2470 0.2286 0.6365 0.1661 0.6073 0.7869 0.1229 0.1293 0.1917 0.2151 0.7621 0.8534 0.7565 0.7835 0.6803 0.1029 0.6832 0.7280 0.6772 0.7981 0.7804 1.0183 0.8817 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010244783 -857.901853787281 18.78198 -17.53556 1.24642 2.28929 -2.87664 -0.58735 -3.05789 2.06218 -0.99572 1.70000 4.32105