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:.3377,2.182,1.1331;.9331,1.3852,1.3817;.4529,2.3528,.1126;1.9601,-.3883,.9083;2.5492,.9383,-2.1808;2.5217,.0909,-1.696;-1.8863,1.0546,1.1889;-.6273,1.8203,1.243;2.6089,.7218,-3.1126;-2.5491,1.1033,1.8801;1.5652,.022,1.7005;.7789,-.5152,1.8727;.1476,-2.8042,-.8146;-.4335,-2.455,-1.4974;-.3018,-2.5545,.0047;.494,2.4168,-1.358;1.2818,1.9305,-1.7066;-.2697,1.8939,-1.6264;2.3386,-1.3267,-.6516;3.0821,-1.9269,-.5619;1.5302,-1.8917,-.7751;-1.8261,-.2525,.5373;-1.0068,-1.1524,1.3127;-3.0658,-.8212,.3877;-1.1824,-.0714,-.6953; 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 817.7590675058 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 2.151e-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 0.020 sec Total time needed 0.031 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:.3377,2.182,1.1331;.9331,1.3852,1.3817;.4529,2.3528,.1126;1.9601,-.3883,.9083;2.5492,.9383,-2.1808;2.5217,.0909,-1.696;-1.8863,1.0546,1.1889;-.6273,1.8203,1.243;2.6089,.7218,-3.1126;-2.5491,1.1033,1.8801;1.5652,.022,1.7005;.7789,-.5152,1.8727;.1476,-2.8042,-.8146;-.4335,-2.455,-1.4974;-.3018,-2.5545,.0047;.494,2.4168,-1.358;1.2818,1.9305,-1.7066;-.2697,1.8939,-1.6264;2.3386,-1.3267,-.6516;3.0821,-1.9269,-.5619;1.5302,-1.8917,-.7751;-1.8261,-.2525,.5373;-1.0068,-1.1524,1.3127;-3.0658,-.8212,.3877;-1.1824,-.0714,-.6953; -857.98230604 817.75906751 -1675.74137354 -2818.94856314 1143.20718960 -1710.76993185 852.78762582 2.00609141 51.000003119216 51.000003119216 102.000006238433 -54.239034261657 -4.637653304178 -58.876687565836 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 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-530.8777 -530.8127 -530.7748 -530.3677 -191.7707 -35.2836 -34.0381 -33.8946 -32.2772 -31.4703 -31.0206 -30.9581 -30.6967 -30.5068 -30.0927 -17.5497 -17.4745 -17.2571 -17.2389 -16.9214 -16.7414 -16.6493 -16.6053 -15.6893 -14.9326 -14.8164 -14.0246 -13.9315 -13.3644 -13.0234 -12.8785 -12.6995 -12.5372 -12.3905 -12.1359 -11.7887 -11.6858 -11.1613 -11.0985 -10.9710 -10.8293 -10.6725 -10.6544 -10.5460 -10.1416 2.1865 3.3826 3.5218 3.9323 4.4390 4.5657 5.8635 6.7403 6.8400 7.6660 7.8710 8.0948 8.4852 8.9372 9.2582 9.5997 9.8637 10.3780 12.5855 12.9309 14.0545 15.3608 19.7354 21.5352 22.2832 22.5042 22.7159 22.8820 23.7468 23.8056 24.0055 25.1360 25.3357 25.6735 26.0492 26.2546 26.3205 26.5644 27.3302 27.7332 28.0920 28.4903 28.8171 29.3823 30.2889 30.4243 30.5417 31.0591 31.1634 31.5742 31.7527 32.0175 32.2926 32.4055 32.6854 33.2451 33.4186 33.8310 34.2426 34.4471 35.0052 35.5396 36.0287 36.3279 36.5346 36.9210 37.8319 38.0487 38.3424 39.0480 40.1299 40.8998 41.8316 41.9209 45.0230 45.9462 46.3018 46.6526 46.7625 47.1576 47.3543 47.4754 47.5693 47.6749 47.7362 47.8039 47.9465 47.9978 48.0823 48.1948 48.4198 48.6220 48.8457 48.9999 49.2367 49.3346 49.4559 49.8416 50.8788 51.4807 51.6904 52.0118 52.4611 53.0395 53.1761 54.1373 54.8539 57.7692 62.3914 65.3804 65.6204 66.7713 67.1295 67.8506 67.9885 68.7198 68.9160 70.9544 72.1384 72.1773 73.2837 73.5149 74.2799 75.0971 75.5750 77.3660 78.6914 83.4223 87.9053 89.0597 89.7148 270.8682 686.8936 689.3629 691.5106 694.2976 694.4458 695.0082 697.5988 889.7074 891.7985 899.5538 -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 -0.883264 0.490605 0.496358 0.456971 -0.867466 0.461666 -0.757102 0.506839 0.426129 0.451929 -0.878228 0.456469 -0.844922 0.448314 0.469535 -0.875996 0.471966 0.447300 -0.883390 0.439513 0.471262 0.710229 -0.437642 -0.360976 -0.416096 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 8.8833 0.5094 0.5036 0.5430 8.8675 0.5383 8.7571 0.4932 0.5739 0.5481 8.8782 0.5435 8.8449 0.5517 0.5305 8.8760 0.5280 0.5527 8.8834 0.5605 0.5287 4.2898 9.4376 9.3610 9.4161 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 -0.8833 0.4906 0.4964 0.4570 -0.8675 0.4617 -0.7571 0.5068 0.4261 0.4519 -0.8782 0.4565 -0.8449 0.4483 0.4695 -0.8760 0.4720 0.4473 -0.8834 0.4395 0.4713 0.7102 -0.4376 -0.3610 -0.4161 1.7097 0.7866 0.7786 0.8108 1.6660 0.8051 1.8753 0.7652 0.7997 0.7761 1.6928 0.8018 1.7202 0.7861 0.7877 1.6926 0.8026 0.7953 1.6874 0.7885 0.8047 3.6437 0.9707 1.0559 0.9799 1.7097 0.7866 0.7786 0.8108 1.6660 0.8051 1.8753 0.7652 0.7997 0.7761 1.6928 0.8018 1.7202 0.7861 0.7877 1.6926 0.8026 0.7953 1.6874 0.7885 0.8047 3.6437 0.9707 1.0559 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5618 0.5310 0.5394 0.2240 0.2472 0.6910 0.1185 0.6768 0.7987 0.1621 0.1254 0.2215 0.7639 0.8499 0.7221 0.7759 0.7163 0.1835 0.6388 0.7620 0.7865 0.6173 0.7829 1.0216 0.8954 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010192722 -857.901561522992 17.61149 -16.27644 1.33505 3.60664 -4.23138 -0.62474 -4.98342 4.11356 -0.86987 1.71152 4.35035 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:.3388,2.183,1.1325;.9338,1.3869,1.3824;.4549,2.353,.1119;1.961,-.3888,.9076;2.547,.9388,-2.1795;2.5219,.0912,-1.6949;-1.8859,1.0549,1.1879;-.6257,1.8212,1.2422;2.6111,.7234,-3.1108;-2.548,1.1049,1.8798;1.5659,.0215,1.6996;.7791,-.5151,1.8714;.1474,-2.8031,-.8164;-.4323,-2.4508,-1.4981;-.3031,-2.556,.0029;.4912,2.4157,-1.3585;1.2801,1.9317,-1.708;-.2705,1.889,-1.624;2.3384,-1.3272,-.6514;3.0827,-1.9263,-.562;1.531,-1.8942,-.7728;-1.8269,-.2535,.5377;-1.0087,-1.1529,1.3148;-3.0678,-.8205,.3876;-1.1823,-.0744,-.6951; 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 817.7195751910 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 2.153e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3388,2.183,1.1325;.9338,1.3869,1.3824;.4549,2.353,.1119;1.961,-.3888,.9076;2.547,.9388,-2.1795;2.5219,.0912,-1.6949;-1.8859,1.0549,1.1879;-.6257,1.8212,1.2422;2.6111,.7234,-3.1108;-2.548,1.1049,1.8798;1.5659,.0215,1.6996;.7791,-.5151,1.8714;.1474,-2.8031,-.8164;-.4323,-2.4508,-1.4981;-.3031,-2.556,.0029;.4912,2.4157,-1.3585;1.2801,1.9317,-1.708;-.2705,1.889,-1.624;2.3384,-1.3272,-.6514;3.0827,-1.9263,-.562;1.531,-1.8942,-.7728;-1.8269,-.2535,.5377;-1.0087,-1.1529,1.3148;-3.0678,-.8205,.3876;-1.1823,-.0744,-.6951; -857.98229118 817.71957519 -1675.70186637 -2818.86919494 1143.16732856 -1710.76956729 852.78727611 2.00609181 51.000004321887 51.000004321887 102.000008643774 -54.239103567168 -4.637626224865 -58.876729792033 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.6389 46.7598 47.1576 47.3507 47.4740 47.5662 47.6759 47.7386 47.8017 47.9439 47.9941 48.0817 48.1945 48.4168 48.6245 48.8415 49.0041 49.2254 49.3278 49.4522 49.8326 50.8776 51.4802 51.6860 52.0043 52.4649 53.0324 53.1741 54.1361 54.8477 57.7617 62.3751 65.3776 65.6169 66.7660 67.1332 67.8514 67.9924 68.7236 68.9299 70.9417 72.1427 72.1635 73.2900 73.5067 74.2703 75.1204 75.5932 77.3343 78.6831 83.4119 87.9077 89.0565 89.6929 270.8532 686.8936 689.3673 691.5098 694.2928 694.4472 695.0047 697.5830 889.7041 891.7892 899.5499 -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 -0.883048 0.490623 0.496349 0.456963 -0.867717 0.461753 -0.757337 0.506752 0.426254 0.451822 -0.878437 0.456398 -0.844820 0.448456 0.469501 -0.876079 0.472093 0.447420 -0.883472 0.439398 0.471365 0.710986 -0.437566 -0.361320 -0.416339 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 8.8830 0.5094 0.5037 0.5430 8.8677 0.5382 8.7573 0.4932 0.5737 0.5482 8.8784 0.5436 8.8448 0.5515 0.5305 8.8761 0.5279 0.5526 8.8835 0.5606 0.5286 4.2890 9.4376 9.3613 9.4163 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 -0.8830 0.4906 0.4963 0.4570 -0.8677 0.4618 -0.7573 0.5068 0.4263 0.4518 -0.8784 0.4564 -0.8448 0.4485 0.4695 -0.8761 0.4721 0.4474 -0.8835 0.4394 0.4714 0.7110 -0.4376 -0.3613 -0.4163 1.7100 0.7867 0.7786 0.8109 1.6657 0.8050 1.8750 0.7655 0.7996 0.7762 1.6925 0.8019 1.7204 0.7860 0.7876 1.6927 0.8024 0.7953 1.6873 0.7886 0.8045 3.6427 0.9707 1.0556 0.9797 1.7100 0.7867 0.7786 0.8109 1.6657 0.8050 1.8750 0.7655 0.7996 0.7762 1.6925 0.8019 1.7204 0.7860 0.7876 1.6927 0.8024 0.7953 1.6873 0.7886 0.8045 3.6427 0.9707 1.0556 0.9797 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5623 0.5306 0.5397 0.2236 0.2476 0.6909 0.1186 0.6768 0.7985 0.1620 0.1254 0.2214 0.7640 0.8496 0.7222 0.7757 0.7167 0.1836 0.6388 0.7617 0.7866 0.6171 0.7835 1.0212 0.8946 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010192776 -857.901568204659 17.62947 -16.28089 1.34858 3.61516 -4.23732 -0.62217 -4.98512 4.11651 -0.86861 1.72054 4.37326 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:.3423,2.1859,1.1304;.9375,1.3907,1.3766;.4538,2.3581,.109;1.9633,-.392,.907;2.5442,.9402,-2.1743;2.5171,.091,-1.6931;-1.8848,1.0565,1.1854;-.6202,1.8233,1.2423;2.6195,.7296,-3.1054;-2.5445,1.1098,1.8796;1.5672,.0198,1.6978;.7792,-.5148,1.8692;.149,-2.8009,-.8215;-.4262,-2.4374,-1.5001;-.3043,-2.562,-.0017;.4842,2.4112,-1.36;1.2756,1.9311,-1.7096;-.2733,1.8747,-1.6169;2.34,-1.3286,-.6491;3.0831,-1.9296,-.5626;1.5315,-1.8948,-.7706;-1.8294,-.2555,.5397;-1.015,-1.1539,1.3208;-3.0737,-.8177,.3881;-1.183,-.0825,-.694; 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 817.5566381495 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 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.6146 46.7518 47.1509 47.3414 47.4752 47.5540 47.6770 47.7344 47.7961 47.9365 47.9775 48.0717 48.1852 48.4059 48.6279 48.8240 49.0002 49.1937 49.3126 49.4369 49.8107 50.8755 51.4759 51.6692 51.9834 52.4663 53.0271 53.1575 54.1313 54.8293 57.7399 62.3443 65.3524 65.5988 66.7561 67.1377 67.8511 67.9854 68.7185 68.9509 70.9067 72.1102 72.1304 73.2967 73.5006 74.2521 75.1443 75.6005 77.2695 78.6417 83.3897 87.9133 89.0520 89.6430 270.8205 686.8772 689.3706 691.4976 694.2858 694.4549 695.0003 697.5367 889.6993 891.7677 899.5342 -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 -0.882694 0.490563 0.496616 0.456978 -0.868096 0.461822 -0.757564 0.506393 0.426566 0.451463 -0.878695 0.456081 -0.844418 0.448803 0.469407 -0.876424 0.472241 0.447750 -0.883543 0.439440 0.471261 0.712562 -0.437157 -0.362112 -0.417243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B 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-0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5633 0.5296 0.5406 0.2230 0.2486 0.6907 0.1188 0.6767 0.7983 0.1620 0.1255 0.2213 0.7643 0.8493 0.7227 0.7750 0.7180 0.1840 0.6386 0.7608 0.7866 0.6167 0.7857 1.0203 0.8921 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010194137 -857.901578093434 17.67149 -16.29911 1.37238 3.63543 -4.24955 -0.61412 -5.00091 4.12778 -0.87313 1.73866 4.41932 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:.3431,2.187,1.1294;.9369,1.3925,1.3805;.4568,2.3542,.1069;1.9629,-.3929,.9056;2.5433,.9412,-2.1725;2.52,.0921,-1.6908;-1.8848,1.0579,1.1847;-.6198,1.8258,1.2399;2.6248,.731,-3.1035;-2.543,1.1114,1.8802;1.5676,.0195,1.6965;.7798,-.5148,1.8693;.1492,-2.7998,-.8247;-.4259,-2.4291,-1.5005;-.3026,-2.5662,-.0025;.48,2.4079,-1.3606;1.2716,1.9284,-1.7109;-.2773,1.8689,-1.6143;2.3408,-1.3295,-.6497;3.084,-1.9305,-.5627;1.5322,-1.8954,-.7716;-1.8305,-.2547,.5407;-1.0166,-1.153,1.3215;-3.0749,-.8162,.3899;-1.1844,-.0833,-.6938; 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 817.5718345861 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 2.159e-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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46.2893 46.6217 46.7513 47.1556 47.3397 47.4740 47.5541 47.6800 47.7399 47.7943 47.9388 47.9744 48.0734 48.1884 48.4073 48.6271 48.8217 49.0018 49.2005 49.3205 49.4396 49.8084 50.8729 51.4765 51.6614 51.9748 52.4710 53.0175 53.1540 54.1345 54.8288 57.7408 62.3645 65.3210 65.5939 66.7609 67.1397 67.8512 67.9879 68.7125 68.9379 70.9130 72.0947 72.1155 73.3079 73.4881 74.2448 75.1524 75.6105 77.2539 78.6497 83.3988 87.9184 89.0624 89.6524 270.8333 686.8628 689.3724 691.4934 694.2742 694.4554 695.0046 697.5401 889.7108 891.7711 899.5350 -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 -0.882480 0.490623 0.496431 0.456978 -0.868220 0.461898 -0.757498 0.506295 0.426657 0.451452 -0.878945 0.456022 -0.844096 0.449029 0.469149 -0.876380 0.472317 0.447961 -0.883637 0.439418 0.471275 0.712125 -0.436836 -0.361996 -0.417543 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5639 0.5288 0.5411 0.2224 0.2494 0.6906 0.1189 0.6766 0.7982 0.1620 0.1254 0.2210 0.7644 0.8496 0.7229 0.7745 0.7188 0.1841 0.6385 0.7603 0.7866 0.6165 0.7871 1.0204 0.8910 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010194883 -857.901583269015 17.69068 -16.30522 1.38547 3.62966 -4.24524 -0.61557 -5.00122 4.13406 -0.86716 1.74654 4.43936 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:.3434,2.1866,1.1286;.9379,1.3918,1.3772;.4529,2.3533,.1049;1.9631,-.3944,.9067;2.5442,.9415,-2.1713;2.5236,.0921,-1.6899;-1.8855,1.0595,1.1847;-.6195,1.8255,1.2414;2.6294,.7319,-3.1024;-2.5425,1.112,1.8811;1.5678,.0194,1.6969;.78,-.5146,1.8707;.1487,-2.7974,-.8284;-.4283,-2.4214,-1.5003;-.3007,-2.5692,-.0032;.4771,2.4036,-1.361;1.2692,1.9241,-1.71;-.2804,1.8642,-1.6142;2.342,-1.33,-.6503;3.0862,-1.9296,-.5625;1.5343,-1.8969,-.7727;-1.8312,-.2527,.5415;-1.0168,-1.1506,1.3209;-3.0749,-.8149,.3923;-1.1866,-.0812,-.694; 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 817.6644568593 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 2.156e-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 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3434,2.1866,1.1286;.9379,1.3918,1.3772;.4529,2.3533,.1049;1.9631,-.3944,.9067;2.5442,.9415,-2.1713;2.5236,.0921,-1.6899;-1.8855,1.0595,1.1847;-.6195,1.8255,1.2414;2.6294,.7319,-3.1024;-2.5425,1.112,1.8811;1.5678,.0194,1.6969;.78,-.5146,1.8707;.1487,-2.7974,-.8284;-.4283,-2.4214,-1.5003;-.3007,-2.5692,-.0032;.4771,2.4036,-1.361;1.2692,1.9241,-1.71;-.2804,1.8642,-1.6142;2.342,-1.33,-.6503;3.0862,-1.9296,-.5625;1.5343,-1.8969,-.7727;-1.8312,-.2527,.5415;-1.0168,-1.1506,1.3209;-3.0749,-.8149,.3923;-1.1866,-.0812,-.694; 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 817.6644568593 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 2.156e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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