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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4249,1.7193,1.5668;1.3398,1.2912,1.4992;.3174,2.2271,.7001;2.2498,-.448,.9806;1.256,-.8245,-2.753;1.5602,-1.6554,-2.3773;-1.0191,-.192,1.3103;-.289,.8693,1.5057;.3877,-.6905,-2.3391;-1.9467,-.2054,1.6288;2.6168,.4417,1.0465;2.7703,.7145,.1234;-3.597,-.6671,2.0152;-3.7113,-1.24,1.2506;-3.5372,-1.2662,2.7629;.239,2.6861,-.8347;1.0516,2.3125,-1.2278;-.4754,2.1539,-1.1998;2.4759,1.2405,-1.6531;2.0894,.4542,-2.1217;3.1637,1.596,-2.2195;-.7832,-1.0366,.1376;-1.7408,-2.0308,.0358;-.8335,-.2372,-1.0516;.5076,-1.5795,.2242; 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 815.3173679487 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 2.000e-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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4249,1.7193,1.5668;1.3398,1.2912,1.4992;.3174,2.2271,.7001;2.2498,-.448,.9806;1.256,-.8245,-2.753;1.5602,-1.6554,-2.3773;-1.0191,-.192,1.3103;-.289,.8693,1.5057;.3877,-.6905,-2.3391;-1.9467,-.2054,1.6288;2.6168,.4417,1.0465;2.7703,.7145,.1234;-3.597,-.6671,2.0152;-3.7113,-1.24,1.2506;-3.5372,-1.2662,2.7629;.239,2.6861,-.8347;1.0516,2.3125,-1.2278;-.4754,2.1539,-1.1998;2.4759,1.2405,-1.6531;2.0894,.4542,-2.1217;3.1637,1.596,-2.2195;-.7832,-1.0366,.1376;-1.7408,-2.0308,.0358;-.8335,-.2372,-1.0516;.5076,-1.5795,.2242; -857.98035044 815.31736795 -1673.29771839 -2814.14602846 1140.84831007 -1710.75517550 852.77482506 2.00610422 51.000004107617 51.000004107617 102.000008215234 -54.234765796501 -4.636189715304 -58.870955511805 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 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44.9097 46.0884 46.2735 46.7360 46.8848 47.2859 47.4264 47.4612 47.7271 47.7431 47.7963 47.9721 47.9855 48.0992 48.1969 48.2489 48.4150 48.5046 48.6256 48.7920 49.2505 49.3578 49.5423 50.3546 50.8504 51.2699 51.4910 52.3414 52.6229 53.1553 53.8593 54.1585 54.8636 57.1243 62.1530 64.2181 65.7991 66.3009 66.7527 66.9871 67.3216 68.8287 69.2534 70.6108 71.3273 72.4935 73.0802 73.1124 73.4204 75.1260 75.1992 75.9298 80.7074 83.6317 87.7721 88.9082 89.4656 270.7008 687.0567 688.4371 691.0450 692.2070 694.2032 695.6041 698.3962 889.8965 891.6155 899.0071 -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 -0.885397 0.481759 0.481882 0.450370 -0.855076 0.439583 -0.810674 0.519400 0.475053 0.488828 -0.864893 0.454485 -0.816144 0.448597 0.434769 -0.859978 0.455628 0.442737 -0.885473 0.467060 0.438151 0.717024 -0.381682 -0.430164 -0.405844 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 8.8854 0.5182 0.5181 0.5496 8.8551 0.5604 8.8107 0.4806 0.5249 0.5112 8.8649 0.5455 8.8161 0.5514 0.5652 8.8600 0.5444 0.5573 8.8855 0.5329 0.5618 4.2830 9.3817 9.4302 9.4058 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 -0.8854 0.4818 0.4819 0.4504 -0.8551 0.4396 -0.8107 0.5194 0.4751 0.4888 -0.8649 0.4545 -0.8161 0.4486 0.4348 -0.8600 0.4556 0.4427 -0.8855 0.4671 0.4382 0.7170 -0.3817 -0.4302 -0.4058 1.7081 0.7967 0.7972 0.7981 1.7037 0.7915 1.8196 0.7387 0.7886 0.7791 1.7008 0.8114 1.7248 0.7897 0.7915 1.7016 0.8125 0.7973 1.6817 0.8075 0.7907 3.6361 1.0292 0.9777 0.9971 1.7081 0.7967 0.7972 0.7981 1.7037 0.7915 1.8196 0.7387 0.7886 0.7791 1.7008 0.8114 1.7248 0.7897 0.7915 1.7016 0.8125 0.7973 1.6817 0.8075 0.7907 3.6361 1.0292 0.9777 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5900 0.5918 0.4472 0.2068 0.2037 0.7501 0.7860 0.6898 0.1842 0.2860 0.6320 0.8415 0.1404 0.6975 0.1120 0.7668 0.7921 0.6861 0.7701 0.1242 0.6196 0.7877 0.9738 0.8131 0.9068 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010202117 -857.899701825066 7.42447 -6.99896 0.42551 10.53292 -10.65715 -0.12422 -0.15872 -0.22578 -0.38450 0.58680 1.49153 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4238,1.7188,1.5662;1.3386,1.2913,1.4996;.3166,2.2268,.6996;2.2517,-.4475,.982;1.2565,-.8243,-2.7545;1.5591,-1.6549,-2.3789;-1.0201,-.1915,1.3096;-.2904,.8689,1.5052;.388,-.6904,-2.3415;-1.9478,-.2054,1.6288;2.6176,.4423,1.0476;2.7716,.7138,.1242;-3.5982,-.6673,2.0168;-3.7098,-1.241,1.2521;-3.5364,-1.2658,2.7651;.2394,2.6859,-.8352;1.0517,2.3114,-1.2284;-.4746,2.1534,-1.1996;2.4764,1.2398,-1.652;2.0896,.4537,-2.1209;3.1636,1.5959,-2.2188;-.7833,-1.0357,.1368;-1.7409,-2.0299,.0351;-.8329,-.2369,-1.0525;.5068,-1.5785,.2237; 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 815.3099992829 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.999e-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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4238,1.7188,1.5662;1.3386,1.2913,1.4996;.3166,2.2268,.6996;2.2517,-.4475,.982;1.2565,-.8243,-2.7545;1.5591,-1.6549,-2.3789;-1.0201,-.1915,1.3096;-.2904,.8689,1.5052;.388,-.6904,-2.3415;-1.9478,-.2054,1.6288;2.6176,.4423,1.0476;2.7716,.7138,.1242;-3.5982,-.6673,2.0168;-3.7098,-1.241,1.2521;-3.5364,-1.2658,2.7651;.2394,2.6859,-.8352;1.0517,2.3114,-1.2284;-.4746,2.1534,-1.1996;2.4764,1.2398,-1.652;2.0896,.4537,-2.1209;3.1636,1.5959,-2.2188;-.7833,-1.0357,.1368;-1.7409,-2.0299,.0351;-.8329,-.2369,-1.0525;.5068,-1.5785,.2237; -857.98036732 815.30999928 -1673.29036660 -2814.12668842 1140.83632182 -1710.75993492 852.77956760 2.00609864 51.000004678752 51.000004678752 102.000009357503 -54.235198653397 -4.636224223774 -58.871422877171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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42.2985 44.9089 46.0991 46.2812 46.7350 46.8832 47.2876 47.4281 47.4595 47.7250 47.7414 47.7941 47.9731 47.9820 48.1000 48.1978 48.2492 48.4185 48.5041 48.6246 48.7886 49.2619 49.3578 49.5422 50.3535 50.8506 51.2714 51.4900 52.3504 52.6225 53.1519 53.8565 54.1587 54.8624 57.1292 62.1551 64.2120 65.8071 66.3065 66.7618 66.9913 67.3186 68.8297 69.2515 70.6126 71.3256 72.4830 73.0859 73.1162 73.4208 75.1171 75.1928 75.9300 80.7289 83.6354 87.7761 88.9186 89.4750 270.7114 687.0536 688.4426 691.0400 692.2060 694.1988 695.6015 698.3942 889.9066 891.6177 899.0132 -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 -0.885465 0.481792 0.481910 0.450282 -0.855080 0.439629 -0.810689 0.519452 0.475023 0.488744 -0.864879 0.454492 -0.816109 0.448604 0.434733 -0.859947 0.455600 0.442686 -0.885430 0.467087 0.438159 0.716641 -0.381714 -0.430037 -0.405486 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 8.8855 0.5182 0.5181 0.5497 8.8551 0.5604 8.8107 0.4805 0.5250 0.5113 8.8649 0.5455 8.8161 0.5514 0.5653 8.8599 0.5444 0.5573 8.8854 0.5329 0.5618 4.2834 9.3817 9.4300 9.4055 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 -0.8855 0.4818 0.4819 0.4503 -0.8551 0.4396 -0.8107 0.5195 0.4750 0.4887 -0.8649 0.4545 -0.8161 0.4486 0.4347 -0.8599 0.4556 0.4427 -0.8854 0.4671 0.4382 0.7166 -0.3817 -0.4300 -0.4055 1.7079 0.7967 0.7972 0.7980 1.7037 0.7915 1.8195 0.7386 0.7887 0.7792 1.7007 0.8114 1.7248 0.7897 0.7915 1.7017 0.8125 0.7974 1.6818 0.8074 0.7907 3.6366 1.0291 0.9778 0.9975 1.7079 0.7967 0.7972 0.7980 1.7037 0.7915 1.8195 0.7386 0.7887 0.7792 1.7007 0.8114 1.7248 0.7897 0.7915 1.7017 0.8125 0.7974 1.6818 0.8074 0.7907 3.6366 1.0291 0.9778 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5903 0.5917 0.4470 0.2066 0.2038 0.7503 0.7859 0.6900 0.1841 0.2862 0.6320 0.8413 0.1406 0.6975 0.1120 0.7667 0.7921 0.6861 0.7701 0.1242 0.6197 0.7877 0.9736 0.8133 0.9074 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010201143 -857.899734406995 7.42692 -6.99889 0.42803 10.52522 -10.65172 -0.12650 -0.15212 -0.23174 -0.38386 0.58870 1.49635 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.423,1.7186,1.5656;1.3378,1.292,1.5001;.3163,2.2267,.699;2.253,-.4466,.983;1.2565,-.824,-2.757;1.5594,-1.6543,-2.3815;-1.0207,-.1909,1.3088;-.2915,.8685,1.5044;.3883,-.6908,-2.3435;-1.9481,-.2049,1.6289;2.6193,.4428,1.0494;2.7721,.7151,.1261;-3.5958,-.6684,2.0192;-3.7121,-1.2413,1.2545;-3.5373,-1.2671,2.7676;.2393,2.6853,-.8358;1.0524,2.3112,-1.2279;-.4734,2.1518,-1.2013;2.4763,1.239,-1.6513;2.09,.4529,-2.1205;3.1644,1.5948,-2.2169;-.7836,-1.0349,.1357;-1.7417,-2.0288,.0344;-.8333,-.2361,-1.0533;.506,-1.5775,.2225; 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 815.2926584111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.997e-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 0.016 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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44.9184 46.1083 46.2869 46.7375 46.8883 47.2915 47.4318 47.4613 47.7256 47.7403 47.7943 47.9737 47.9809 48.1031 48.1982 48.2502 48.4158 48.5064 48.6262 48.7901 49.2694 49.3630 49.5434 50.3600 50.8524 51.2765 51.4930 52.3639 52.6220 53.1550 53.8573 54.1660 54.8703 57.1357 62.1542 64.2087 65.8191 66.3063 66.7618 66.9975 67.3178 68.8354 69.2482 70.6190 71.3261 72.4815 73.0817 73.1154 73.4220 75.1141 75.2193 75.9266 80.7561 83.6414 87.7897 88.9252 89.4866 270.7234 687.0546 688.4334 691.0414 692.2098 694.2008 695.6043 698.4028 889.9191 891.6225 899.0251 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 -0.885577 0.481639 0.481905 0.450075 -0.854844 0.439618 -0.810978 0.519599 0.474910 0.488992 -0.864636 0.454317 -0.816154 0.448624 0.434840 -0.859976 0.455545 0.442702 -0.885385 0.467008 0.438173 0.716316 -0.381846 -0.429880 -0.404985 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 8.8856 0.5184 0.5181 0.5499 8.8548 0.5604 8.8110 0.4804 0.5251 0.5110 8.8646 0.5457 8.8162 0.5514 0.5652 8.8600 0.5445 0.5573 8.8854 0.5330 0.5618 4.2837 9.3818 9.4299 9.4050 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 -0.8856 0.4816 0.4819 0.4501 -0.8548 0.4396 -0.8110 0.5196 0.4749 0.4890 -0.8646 0.4543 -0.8162 0.4486 0.4348 -0.8600 0.4555 0.4427 -0.8854 0.4670 0.4382 0.7163 -0.3818 -0.4299 -0.4050 1.7077 0.7970 0.7972 0.7981 1.7040 0.7914 1.8191 0.7384 0.7887 0.7790 1.7008 0.8115 1.7248 0.7896 0.7915 1.7017 0.8126 0.7974 1.6818 0.8075 0.7907 3.6371 1.0288 0.9780 0.9981 1.7077 0.7970 0.7972 0.7981 1.7040 0.7914 1.8191 0.7384 0.7887 0.7790 1.7008 0.8115 1.7248 0.7896 0.7915 1.7017 0.8126 0.7974 1.6818 0.8075 0.7907 3.6371 1.0288 0.9780 0.9981 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5908 0.5917 0.4461 0.2062 0.2038 0.7507 0.7860 0.6903 0.1841 0.2868 0.6317 0.8406 0.1406 0.6978 0.1118 0.7668 0.7920 0.6861 0.7701 0.1242 0.6198 0.7877 0.9735 0.8136 0.9084 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010199442 -857.899703186924 7.42900 -7.00597 0.42303 10.51774 -10.64709 -0.12935 -0.14297 -0.23859 -0.38156 0.58419 1.48488 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; 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 815.1904404186 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.997e-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 AuxInfo=1/0/N:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; -857.98026532 815.19044042 -1673.17070574 -2813.89739705 1140.72669131 -1710.76069548 852.78043016 2.00609751 51.000005347453 51.000005347453 102.000010694906 -54.235443829922 -4.636190149580 -58.871633979502 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 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46.1085 46.2863 46.7384 46.8902 47.2933 47.4323 47.4630 47.7279 47.7403 47.7962 47.9752 47.9801 48.1053 48.1991 48.2518 48.4170 48.5053 48.6253 48.7889 49.2696 49.3651 49.5418 50.3652 50.8505 51.2820 51.4947 52.3687 52.6214 53.1506 53.8541 54.1735 54.8680 57.1398 62.1433 64.2088 65.8190 66.3042 66.7587 66.9826 67.3007 68.8358 69.2477 70.6195 71.3148 72.4862 73.0678 73.1134 73.4139 75.1124 75.2320 75.9172 80.7653 83.6346 87.7946 88.9224 89.4890 270.7231 687.0482 688.4335 691.0337 692.2082 694.1970 695.6014 698.4057 889.9226 891.6207 899.0291 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 -0.885699 0.481543 0.481869 0.449864 -0.854703 0.439659 -0.811218 0.519716 0.474798 0.489088 -0.864511 0.454293 -0.816144 0.448658 0.434861 -0.859982 0.455465 0.442697 -0.885338 0.467058 0.438140 0.716418 -0.381968 -0.429795 -0.404770 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 8.8857 0.5185 0.5181 0.5501 8.8547 0.5603 8.8112 0.4803 0.5252 0.5109 8.8645 0.5457 8.8161 0.5513 0.5651 8.8600 0.5445 0.5573 8.8853 0.5329 0.5619 4.2836 9.3820 9.4298 9.4048 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 -0.8857 0.4815 0.4819 0.4499 -0.8547 0.4397 -0.8112 0.5197 0.4748 0.4891 -0.8645 0.4543 -0.8161 0.4487 0.4349 -0.8600 0.4555 0.4427 -0.8853 0.4671 0.4381 0.7164 -0.3820 -0.4298 -0.4048 1.7075 0.7971 0.7972 0.7981 1.7041 0.7914 1.8188 0.7382 0.7887 0.7789 1.7008 0.8114 1.7249 0.7896 0.7914 1.7017 0.8126 0.7975 1.6818 0.8075 0.7907 3.6370 1.0286 0.9780 0.9983 1.7075 0.7971 0.7972 0.7981 1.7041 0.7914 1.8188 0.7382 0.7887 0.7789 1.7008 0.8114 1.7249 0.7896 0.7914 1.7017 0.8126 0.7975 1.6818 0.8075 0.7907 3.6370 1.0286 0.9780 0.9983 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5915 0.5917 0.4453 0.2056 0.2038 0.7513 0.7860 0.6906 0.1839 0.2874 0.6315 0.8399 0.1407 0.6979 0.1117 0.7667 0.7920 0.6861 0.7700 0.1243 0.6199 0.7877 0.9734 0.8139 0.9091 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010195955 -857.899706209656 7.43810 -7.01536 0.42274 10.50778 -10.64238 -0.13460 -0.12693 -0.25085 -0.37778 0.58270 1.48111 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; 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 815.1904404186 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.997e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; -857.98026063 815.19044042 -1673.17070105 -2813.89709515 1140.72639410 -1710.76037237 852.78011173 2.00609788 51.000005347947 51.000005347947 102.000010695895 -54.235434993448 -4.636189723328 -58.871624716776 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 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46.1087 46.2865 46.7386 46.8904 47.2933 47.4321 47.4631 47.7281 47.7403 47.7965 47.9753 47.9803 48.1057 48.1993 48.2521 48.4169 48.5054 48.6257 48.7892 49.2697 49.3653 49.5419 50.3651 50.8506 51.2821 51.4950 52.3687 52.6215 53.1509 53.8538 54.1737 54.8681 57.1398 62.1432 64.2085 65.8192 66.3046 66.7589 66.9829 67.3010 68.8359 69.2476 70.6196 71.3149 72.4859 73.0683 73.1138 73.4142 75.1125 75.2318 75.9174 80.7653 83.6345 87.7947 88.9226 89.4892 270.7234 687.0489 688.4324 691.0350 692.2094 694.1975 695.6014 698.4052 889.9228 891.6210 899.0294 -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 -0.885691 0.481537 0.481866 0.449850 -0.854669 0.439644 -0.811247 0.519717 0.474785 0.489097 -0.864481 0.454283 -0.816161 0.448667 0.434870 -0.859972 0.455461 0.442692 -0.885347 0.467057 0.438142 0.716433 -0.381965 -0.429796 -0.404771 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 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