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:.3069,1.6536,1.6134;1.2123,1.1196,1.648;.3617,2.388,.8936;1.9767,-.6734,1.8566;-.4112,2.3392,-2.4466;.3062,1.866,-2.8745;-1.219,-.2034,.8222;-.3914,.9659,1.323;-1.0315,1.6403,-2.1776;-2.1472,-.2212,1.0676;2.345,.2307,1.6251;2.6406,.1553,.7131;1.14,-2.0345,2.1245;.2241,-1.7445,2.1744;1.1488,-2.6393,1.3506;.4488,3.3882,-.199;-.0191,4.2126,-.0512;.1361,3.0281,-1.0735;.8899,-3.5138,-.1658;.0311,-3.1635,-.4398;1.4981,-3.1928,-.8351;-1.0222,-.5668,-.5902;-1.3639,-1.9059,-.8126;-1.8399,.2414,-1.4184;.3195,-.3499,-.8968; 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 811.6168217390 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 2.075e-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 0.017 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3069,1.6536,1.6134;1.2123,1.1196,1.648;.3617,2.388,.8936;1.9767,-.6734,1.8566;-.4112,2.3392,-2.4466;.3062,1.866,-2.8745;-1.219,-.2034,.8222;-.3914,.9659,1.323;-1.0315,1.6403,-2.1776;-2.1472,-.2212,1.0676;2.345,.2307,1.6251;2.6406,.1553,.7131;1.14,-2.0345,2.1245;.2241,-1.7445,2.1744;1.1488,-2.6393,1.3506;.4488,3.3882,-.199;-.0191,4.2126,-.0512;.1361,3.0281,-1.0735;.8899,-3.5138,-.1658;.0311,-3.1635,-.4398;1.4981,-3.1928,-.8351;-1.0222,-.5668,-.5902;-1.3639,-1.9059,-.8126;-1.8399,.2414,-1.4184;.3195,-.3499,-.8968; -857.97886963 811.61682174 -1669.59569137 -2806.57447475 1136.97878338 -1710.78171936 852.80284973 2.00606942 51.000077549946 51.000077549946 102.000155099892 -54.239505021039 -4.636991216451 -58.876496237490 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 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-530.7417 -530.5295 -530.3259 -192.0855 -35.5743 -34.3044 -34.2539 -32.3653 -31.2172 -30.9447 -30.6680 -30.5997 -30.4035 -30.0895 -17.9290 -17.5571 -17.4842 -17.0655 -16.7781 -16.7367 -16.4004 -16.0882 -15.8912 -15.2030 -15.0979 -14.1856 -13.5040 -13.3129 -13.1946 -12.8703 -12.6909 -12.5283 -12.3705 -12.1860 -11.9148 -11.8293 -11.4698 -11.3602 -11.0257 -10.7332 -10.6645 -10.4734 -10.2970 -10.0278 2.4414 3.0933 3.6559 3.8282 4.0106 4.9025 5.9567 6.2470 6.7466 7.6405 7.7359 7.9360 8.7082 9.0253 9.3377 9.6141 10.1605 10.5600 12.1661 13.1873 13.6467 14.9973 20.3408 21.0370 22.0709 22.3320 22.7807 23.2894 23.5070 23.7777 24.2531 24.7604 25.1976 25.4639 25.6303 25.9509 26.4358 27.1075 27.3786 27.6782 27.9842 28.3054 28.7550 29.4069 29.8023 30.2876 31.0773 31.2205 31.4000 31.6669 31.9492 32.1522 32.3921 32.7007 32.9258 33.3010 33.4473 33.6458 33.7128 34.3152 34.9297 35.2507 35.2749 35.7448 36.2301 36.7238 37.2090 37.4982 37.9472 38.4772 40.1094 40.5558 40.8780 41.9957 45.1595 45.8671 46.1182 46.5666 46.7096 47.2069 47.3332 47.5572 47.6086 47.6771 47.8377 47.9754 48.0691 48.3640 48.5055 48.5652 48.7645 48.8138 48.8544 49.0204 49.0444 49.2479 49.6068 49.9677 50.1392 51.3730 51.5538 52.0877 52.6821 53.1261 53.5754 54.1657 55.0510 56.7480 61.8387 66.1978 66.5121 67.1291 67.4657 67.6232 68.1655 68.4697 68.9236 70.6099 72.4657 73.3237 73.7257 74.4034 74.5464 75.4031 75.8702 78.3749 79.0720 83.4607 87.8426 88.8156 89.2574 270.4624 687.8201 689.2264 691.8774 692.9170 695.2708 695.4097 698.0465 890.6103 891.1179 899.1225 -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 -0.899269 0.496792 0.498099 0.476075 -0.857752 0.436521 -0.761914 0.506783 0.479066 0.449503 -0.865500 0.435378 -0.869723 0.434010 0.460069 -0.880862 0.437973 0.474795 -0.844507 0.464521 0.426153 0.709032 -0.389300 -0.405867 -0.410076 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 8.8993 0.5032 0.5019 0.5239 8.8578 0.5635 8.7619 0.4932 0.5209 0.5505 8.8655 0.5646 8.8697 0.5660 0.5399 8.8809 0.5620 0.5252 8.8445 0.5355 0.5738 4.2910 9.3893 9.4059 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 -0.8993 0.4968 0.4981 0.4761 -0.8578 0.4365 -0.7619 0.5068 0.4791 0.4495 -0.8655 0.4354 -0.8697 0.4340 0.4601 -0.8809 0.4380 0.4748 -0.8445 0.4645 0.4262 0.7090 -0.3893 -0.4059 -0.4101 1.6828 0.7762 0.7791 0.7995 1.7009 0.7920 1.8737 0.7676 0.7875 0.7769 1.6990 0.7950 1.6857 0.8046 0.8127 1.6700 0.7903 0.8005 1.6985 0.7955 0.7999 3.6526 1.0286 1.0102 0.9851 1.6828 0.7762 0.7791 0.7995 1.7009 0.7920 1.8737 0.7676 0.7875 0.7769 1.6990 0.7950 1.6857 0.8046 0.8127 1.6700 0.7903 0.8005 1.6985 0.7955 0.7999 3.6526 1.0286 1.0102 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5128 0.5422 0.5522 0.2628 0.2330 0.6056 0.1928 0.7900 0.6789 0.1852 0.2097 0.7679 0.8304 0.1034 0.7867 0.7742 0.6672 0.1463 0.7881 0.6136 0.7105 0.7990 0.9108 0.8670 0.9269 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 23 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009973947 -857.901168031142 9.26830 -9.18678 0.08151 6.37589 -5.08842 1.28746 7.15966 -7.47287 -0.31321 1.32752 3.37428 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:.3072,1.6539,1.6134;1.2128,1.1208,1.6459;.3599,2.3881,.8932;1.9755,-.6733,1.8579;-.4139,2.3404,-2.4468;.3034,1.8684,-2.8765;-1.2187,-.2037,.8218;-.3908,.9656,1.3243;-1.0328,1.6407,-2.1775;-2.1468,-.2231,1.069;2.3446,.2306,1.6269;2.6431,.1546,.7163;1.1393,-2.0347,2.1247;.2231,-1.7456,2.1766;1.1477,-2.6405,1.352;.4504,3.3879,-.1998;-.0168,4.2126,-.0523;.1386,3.0289,-1.0749;.8911,-3.5133,-.1664;.0315,-3.1651,-.4409;1.4978,-3.1913,-.8361;-1.0225,-.5668,-.5908;-1.3629,-1.9063,-.8131;-1.8403,.2407,-1.4184;.3195,-.3494,-.8975; 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 811.5456939137 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 2.078e-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:.3072,1.6539,1.6134;1.2128,1.1208,1.6459;.3599,2.3881,.8932;1.9755,-.6733,1.8579;-.4139,2.3404,-2.4468;.3034,1.8684,-2.8765;-1.2187,-.2037,.8218;-.3908,.9656,1.3243;-1.0328,1.6407,-2.1775;-2.1468,-.2231,1.069;2.3446,.2306,1.6269;2.6431,.1546,.7163;1.1393,-2.0347,2.1247;.2231,-1.7456,2.1766;1.1477,-2.6405,1.352;.4504,3.3879,-.1998;-.0168,4.2126,-.0523;.1386,3.0289,-1.0749;.8911,-3.5133,-.1664;.0315,-3.1651,-.4409;1.4978,-3.1913,-.8361;-1.0225,-.5668,-.5908;-1.3629,-1.9063,-.8131;-1.8403,.2407,-1.4184;.3195,-.3494,-.8975; -857.97883976 811.54569391 -1669.52453368 -2806.44102176 1136.91648808 -1710.78264044 852.80380068 2.00606826 51.000078239890 51.000078239890 102.000156479781 -54.239673446457 -4.636973540659 -58.876646987116 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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45.8728 46.1232 46.5648 46.7121 47.2085 47.3353 47.5553 47.6081 47.6777 47.8375 47.9784 48.0697 48.3659 48.5066 48.5664 48.7668 48.8156 48.8585 49.0246 49.0432 49.2505 49.6050 49.9675 50.1405 51.3702 51.5557 52.0917 52.6823 53.1259 53.5786 54.1613 55.0533 56.7541 61.8428 66.2050 66.5108 67.1255 67.4613 67.6253 68.1739 68.4823 68.9207 70.6125 72.4625 73.3175 73.7265 74.3986 74.5522 75.4121 75.8776 78.3577 79.0808 83.4612 87.8519 88.8227 89.2589 270.4704 687.8193 689.2271 691.8718 692.9185 695.2693 695.4035 698.0454 890.6151 891.1212 899.1230 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 -0.899031 0.496799 0.498043 0.476139 -0.857781 0.436472 -0.761945 0.506719 0.479104 0.449348 -0.865546 0.435403 -0.869768 0.433972 0.460244 -0.880758 0.437969 0.474771 -0.844545 0.464418 0.426182 0.709054 -0.389440 -0.405385 -0.410436 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8990 0.5032 0.5020 0.5239 8.8578 0.5635 8.7619 0.4933 0.5209 0.5507 8.8655 0.5646 8.8698 0.5660 0.5398 8.8808 0.5620 0.5252 8.8445 0.5356 0.5738 4.2909 9.3894 9.4054 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 -0.8990 0.4968 0.4980 0.4761 -0.8578 0.4365 -0.7619 0.5067 0.4791 0.4493 -0.8655 0.4354 -0.8698 0.4340 0.4602 -0.8808 0.4380 0.4748 -0.8445 0.4644 0.4262 0.7091 -0.3894 -0.4054 -0.4104 1.6831 0.7762 0.7792 0.7994 1.7009 0.7920 1.8736 0.7678 0.7874 0.7771 1.6989 0.7949 1.6856 0.8046 0.8126 1.6702 0.7903 0.8006 1.6984 0.7956 0.7998 3.6526 1.0284 1.0109 0.9846 1.6831 0.7762 0.7792 0.7994 1.7009 0.7920 1.8736 0.7678 0.7874 0.7771 1.6989 0.7949 1.6856 0.8046 0.8126 1.6702 0.7903 0.8006 1.6984 0.7956 0.7998 3.6526 1.0284 1.0109 0.9846 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5129 0.5422 0.5524 0.2627 0.2330 0.6057 0.1927 0.7901 0.6790 0.1851 0.2096 0.7680 0.8303 0.1033 0.7867 0.7743 0.6673 0.1461 0.7882 0.6138 0.7107 0.7990 0.9107 0.8677 0.9265 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 23 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009970445 -857.901173495018 9.26772 -9.18657 0.08115 6.37587 -5.08819 1.28768 7.16373 -7.47549 -0.31176 1.32737 3.37389 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:.3071,1.6552,1.6128;1.2113,1.1207,1.6503;.3647,2.3877,.8913;1.9731,-.6738,1.8612;-.4206,2.3435,-2.449;.2957,1.8735,-2.8827;-1.2181,-.2048,.8211;-.39,.9675,1.3216;-1.0367,1.6425,-2.1776;-2.1456,-.2283,1.0725;2.3433,.23,1.632;2.6476,.1536,.7239;1.1376,-2.0365,2.1263;.2212,-1.7482,2.1802;1.1475,-2.6406,1.3528;.455,3.3872,-.2036;-.009,4.213,-.0534;.1382,3.031,-1.0776;.8935,-3.514,-.168;.0328,-3.1678,-.4419;1.4976,-3.1871,-.8371;-1.0233,-.5671,-.5921;-1.361,-1.9076,-.8144;-1.8411,.2387,-1.4184;.3195,-.3482,-.8992; 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 811.2886824831 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 2.077e-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 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.5610 46.7123 47.2101 47.3345 47.5562 47.6055 47.6742 47.8373 47.9791 48.0682 48.3725 48.5083 48.5667 48.7654 48.8102 48.8591 49.0244 49.0450 49.2449 49.6005 49.9686 50.1471 51.3684 51.5592 52.0943 52.6844 53.1272 53.5851 54.1576 55.0599 56.7600 61.8487 66.2177 66.5081 67.1192 67.4463 67.6175 68.1761 68.4925 68.9222 70.6256 72.4673 73.3074 73.7299 74.3971 74.5491 75.4056 75.8635 78.3268 79.0620 83.4581 87.8696 88.8354 89.2655 270.4824 687.8188 689.2236 691.8687 692.9092 695.2654 695.3910 698.0318 890.6227 891.1301 899.1279 -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 -0.898859 0.496964 0.498099 0.476146 -0.857772 0.436468 -0.762093 0.506857 0.479079 0.449098 -0.865843 0.435528 -0.869650 0.433948 0.460260 -0.880618 0.437944 0.474724 -0.844449 0.464211 0.426129 0.709093 -0.389751 -0.404182 -0.411329 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 8.8989 0.5030 0.5019 0.5239 8.8578 0.5635 8.7621 0.4931 0.5209 0.5509 8.8658 0.5645 8.8696 0.5661 0.5397 8.8806 0.5621 0.5253 8.8444 0.5358 0.5739 4.2909 9.3898 9.4042 9.4113 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 -0.8989 0.4970 0.4981 0.4761 -0.8578 0.4365 -0.7621 0.5069 0.4791 0.4491 -0.8658 0.4355 -0.8696 0.4339 0.4603 -0.8806 0.4379 0.4747 -0.8444 0.4642 0.4261 0.7091 -0.3898 -0.4042 -0.4113 1.6835 0.7762 0.7792 0.7994 1.7007 0.7920 1.8733 0.7678 0.7874 0.7773 1.6985 0.7947 1.6856 0.8047 0.8126 1.6704 0.7903 0.8007 1.6985 0.7957 0.7998 3.6526 1.0279 1.0125 0.9832 1.6835 0.7762 0.7792 0.7994 1.7007 0.7920 1.8733 0.7678 0.7874 0.7773 1.6985 0.7947 1.6856 0.8047 0.8126 1.6704 0.7903 0.8007 1.6985 0.7957 0.7998 3.6526 1.0279 1.0125 0.9832 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5132 0.5424 0.5525 0.2624 0.2328 0.6057 0.1926 0.7901 0.6793 0.1848 0.2095 0.7682 0.8301 0.1030 0.7867 0.7744 0.6675 0.1459 0.7882 0.6142 0.7111 0.7991 0.9103 0.8697 0.9253 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 23 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009962165 -857.901179740804 9.27057 -9.18677 0.08380 6.38333 -5.08673 1.29660 7.17893 -7.48120 -0.30227 1.33400 3.39076 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:.3073,1.6552,1.6118;1.2116,1.1211,1.6481;.3634,2.3868,.8894;1.9721,-.6749,1.8644;-.4242,2.3459,-2.4504;.2904,1.8761,-2.8868;-1.2181,-.2054,.821;-.3902,.967,1.3227;-1.0399,1.6448,-2.178;-2.1449,-.2302,1.073;2.3429,.229,1.6364;2.6508,.1528,.7292;1.1366,-2.038,2.1277;.2204,-1.749,2.1794;1.1482,-2.6404,1.3528;.458,3.3864,-.2052;-.0039,4.2135,-.0545;.1386,3.0305,-1.0784;.8946,-3.5143,-.1689;.0337,-3.1675,-.441;1.4984,-3.1841,-.8372;-1.0233,-.5674,-.5922;-1.3609,-1.908,-.8149;-1.8412,.2381,-1.4183;.3195,-.348,-.8991; 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 811.1494837083 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 2.079e-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 0.024 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 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46.5558 46.7122 47.2070 47.3359 47.5519 47.6047 47.6738 47.8334 47.9776 48.0657 48.3726 48.5066 48.5640 48.7648 48.8096 48.8602 49.0212 49.0448 49.2440 49.6028 49.9649 50.1433 51.3650 51.5575 52.0932 52.6809 53.1247 53.5822 54.1620 55.0606 56.7603 61.8474 66.2151 66.5128 67.1180 67.4379 67.6098 68.1703 68.4871 68.9150 70.6213 72.4684 73.3024 73.7259 74.3856 74.5355 75.3965 75.8520 78.3134 79.0642 83.4571 87.8706 88.8339 89.2676 270.4839 687.8126 689.2197 691.8671 692.9062 695.2670 695.3907 698.0300 890.6233 891.1291 899.1265 -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 -0.898687 0.496934 0.498033 0.476085 -0.857683 0.436505 -0.762110 0.506779 0.478967 0.449076 -0.865752 0.435491 -0.869528 0.433976 0.460067 -0.880482 0.437956 0.474667 -0.844353 0.464193 0.426076 0.709029 -0.389843 -0.404026 -0.411369 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 8.8987 0.5031 0.5020 0.5239 8.8577 0.5635 8.7621 0.4932 0.5210 0.5509 8.8658 0.5645 8.8695 0.5660 0.5399 8.8805 0.5620 0.5253 8.8444 0.5358 0.5739 4.2910 9.3898 9.4040 9.4114 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 -0.8987 0.4969 0.4980 0.4761 -0.8577 0.4365 -0.7621 0.5068 0.4790 0.4491 -0.8658 0.4355 -0.8695 0.4340 0.4601 -0.8805 0.4380 0.4747 -0.8444 0.4642 0.4261 0.7090 -0.3898 -0.4040 -0.4114 1.6836 0.7762 0.7793 0.7995 1.7008 0.7920 1.8733 0.7679 0.7875 0.7773 1.6985 0.7947 1.6857 0.8047 0.8128 1.6706 0.7903 0.8008 1.6986 0.7957 0.7999 3.6527 1.0278 1.0127 0.9831 1.6836 0.7762 0.7793 0.7995 1.7008 0.7920 1.8733 0.7679 0.7875 0.7773 1.6985 0.7947 1.6857 0.8047 0.8128 1.6706 0.7903 0.8008 1.6986 0.7957 0.7999 3.6527 1.0278 1.0127 0.9831 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5132 0.5424 0.5527 0.2624 0.2329 0.6057 0.1928 0.7901 0.6795 0.1847 0.2094 0.7682 0.8300 0.1028 0.7868 0.7743 0.6676 0.1460 0.7882 0.6143 0.7111 0.7991 0.9102 0.8701 0.9254 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 23 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009959230 -857.901184309146 9.27130 -9.18627 0.08503 6.38905 -5.08626 1.30279 7.17876 -7.48238 -0.30362 1.34041 3.40704 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:.3073,1.6552,1.6118;1.2116,1.1211,1.6481;.3634,2.3868,.8894;1.9721,-.6749,1.8644;-.4242,2.3459,-2.4504;.2904,1.8761,-2.8868;-1.2181,-.2054,.821;-.3902,.967,1.3227;-1.0399,1.6448,-2.178;-2.1449,-.2302,1.073;2.3429,.229,1.6364;2.6508,.1528,.7292;1.1366,-2.038,2.1277;.2204,-1.749,2.1794;1.1482,-2.6404,1.3528;.458,3.3864,-.2052;-.0039,4.2135,-.0545;.1386,3.0305,-1.0784;.8946,-3.5143,-.1689;.0337,-3.1675,-.441;1.4984,-3.1841,-.8372;-1.0233,-.5674,-.5922;-1.3609,-1.908,-.8149;-1.8412,.2381,-1.4183;.3195,-.348,-.8991; 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 811.1494837083 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 2.079e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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