Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1285,-1.2215,1.1781;.0526,-.8204,-.1438;-1.1766,-2.16,1.2434;1.0552,-1.8511,1.6306;-.4268,-.0294,1.9659;-.6089,-.2465,2.8836;-2.887,.6319,.2217;2.8378,.2092,-2.8073;-2.4137,1.3884,.5969;-1.663,2.0097,-.6055;1.8371,1.6839,1.4857;2.5064,1.0138,1.3051;-1.7449,.98,1.1815;1.061,1.1773,1.7778;2.1203,.1615,-2.1744;2.4779,-.2993,-1.3912;1.2257,2.4557,-.995;1.6174,1.7028,-1.4902;1.449,2.28,-.0435;-2.9338,-1.1829,-.7854;-3.7159,-1.7179,-.9331;-2.3781,-1.6724,-.1602;-1.2284,.0347,-2.7661;-1.7988,-.5121,-2.1991;-.3361,-.3034,-2.6302;-1.1537,2.2689,-1.4507;-.0915,2.3995,-1.2153;-1.2183,1.461,-2.0548;3.1649,-.8182,.2275;2.4589,-1.303,.6879;3.9728,-1.3119,.3761; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.0698906194 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 1.994e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.072 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 4 211.8008096 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49.8629 50.0467 50.4250 51.1449 51.4180 52.2668 52.4148 52.8625 53.1197 53.6585 54.1491 54.1926 54.3317 54.9235 56.4688 56.7429 62.6758 65.7240 66.1229 66.7264 67.6769 67.7657 68.0561 68.2521 68.5865 69.4680 70.9280 71.7675 72.6436 72.7619 72.9186 73.4428 73.5714 73.6541 74.1436 74.6592 75.8134 77.6031 80.2311 84.6524 88.0893 89.2526 89.4329 270.6529 687.7765 688.6512 691.5700 691.9970 692.8415 693.1590 694.8341 696.3076 698.3939 890.9971 891.4143 899.7269 -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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.714532 -0.409299 -0.400760 -0.405872 -0.748508 0.443108 0.443282 0.426978 -0.879847 0.487089 -0.869563 0.432493 0.471288 0.462451 -0.863128 0.464623 -0.911701 0.458337 0.469704 -0.865977 0.436698 0.476643 -0.862526 0.458037 0.448695 -0.896759 0.502026 0.481062 -0.876861 0.480761 0.432995 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2855 9.4093 9.4008 9.4059 8.7485 0.5569 0.5567 0.5730 8.8798 0.5129 8.8696 0.5675 0.5287 0.5375 8.8631 0.5354 8.9117 0.5417 0.5303 8.8660 0.5633 0.5234 8.8625 0.5420 0.5513 8.8968 0.4980 0.5189 8.8769 0.5192 0.5670 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.4093 -0.4008 -0.4059 -0.7485 0.4431 0.4433 0.4270 -0.8798 0.4871 -0.8696 0.4325 0.4713 0.4625 -0.8631 0.4646 -0.9117 0.4583 0.4697 -0.8660 0.4367 0.4766 -0.8625 0.4580 0.4487 -0.8968 0.5020 0.4811 -0.8769 0.4808 0.4330 3.6395 0.9902 1.0164 1.0117 1.8912 0.7815 0.8134 0.7986 1.6903 0.7922 1.6842 0.8174 0.7968 0.8016 1.6825 0.8041 1.6586 0.8149 0.8083 1.6874 0.7922 0.7833 1.7028 0.8067 0.7986 1.6817 0.7629 0.7985 1.6714 0.7833 0.7954 3.6395 0.9902 1.0164 1.0117 1.8912 0.7815 0.8134 0.7986 1.6903 0.7922 1.6842 0.8174 0.7968 0.8016 1.6825 0.8041 1.6586 0.8149 0.8083 1.6874 0.7922 0.7833 1.7028 0.8067 0.7986 1.6817 0.7629 0.7985 1.6714 0.7833 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9144 0.8909 0.8638 0.8587 0.1087 0.7735 0.1175 0.1000 0.7334 0.7975 0.2239 0.6747 0.5660 0.7560 0.6970 0.1770 0.6785 0.1474 0.1179 0.6634 0.6303 0.3035 0.7901 0.6854 0.7023 0.7568 0.2079 0.4586 0.5883 0.6655 0.7936 0 1 0 2 0 3 0 4 3 29 4 5 4 12 4 13 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 14 15 14 17 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013901729 -1010.462880720285 1.84623 -1.17992 0.66631 11.76402 -13.18597 -1.42195 -9.84984 9.56444 -0.28541 1.59605 4.05682 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1281,-1.2205,1.176;.0528,-.8188,-.1454;-1.1765,-2.1592,1.2406;1.0559,-1.8509,1.6274;-.4259,-.0294,1.9657;-.6064,-.2471,2.8836;-2.89,.6338,.2232;2.8393,.2103,-2.8062;-2.415,1.389,.5988;-1.6631,2.0085,-.6045;1.8373,1.6838,1.4844;2.5079,1.0148,1.3049;-1.746,.9788,1.1815;1.0613,1.1763,1.7753;2.1214,.16,-2.1729;2.4806,-.299,-1.3899;1.2255,2.4555,-.9955;1.6184,1.703,-1.4905;1.448,2.2794,-.0438;-2.9356,-1.1812,-.7829;-3.7159,-1.7179,-.9325;-2.3778,-1.6724,-.1609;-1.2271,.0335,-2.7667;-1.7988,-.5104,-2.1983;-.3348,-.305,-2.6285;-1.1552,2.2678,-1.4503;-.0922,2.4006,-1.2172;-1.2191,1.4596,-2.0547;3.1641,-.817,.2307;2.4567,-1.3053,.6855;3.9716,-1.312,.3785; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.1907806950 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 1.993e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1272,-1.2187,1.1697;.0531,-.8148,-.1506;-1.1761,-2.1579,1.2323;1.0575,-1.8517,1.6183;-.4234,-.0302,1.9635;-.5994,-.249,2.882;-2.8976,.6372,.2299;2.8459,.2123,-2.8029;-2.4181,1.3905,.603;-1.6685,2.007,-.6052;1.8366,1.6843,1.4805;2.5102,1.0174,1.3046;-1.7483,.9784,1.1829;1.0612,1.1754,1.7701;2.1262,.1587,-2.1708;2.4852,-.2983,-1.3871;1.2245,2.4557,-.9973;1.6181,1.7033,-1.4921;1.4496,2.2794,-.0459;-2.9393,-1.1783,-.7798;-3.7176,-1.717,-.9309;-2.3809,-1.6691,-.1579;-1.2244,.031,-2.7671;-1.7986,-.5095,-2.1981;-.3323,-.3082,-2.6248;-1.1575,2.2648,-1.4493;-.0944,2.3971,-1.2132;-1.2191,1.4566,-2.0546;3.1631,-.8184,.2337;2.4544,-1.3069,.6872;3.9704,-1.3127,.3856; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.4489469763 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 1.989e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.082 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 4 211.8008096 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1.6907 0.7925 1.6839 0.8173 0.7967 0.8014 1.6823 0.8043 1.6591 0.8152 0.8081 1.6864 0.7924 0.7835 1.7037 0.8070 0.7984 1.6817 0.7628 0.7986 1.6710 0.7830 0.7957 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9155 0.8896 0.8613 0.8591 0.1102 0.7733 0.1168 0.1004 0.7338 0.7978 0.2236 0.6752 0.5664 0.7556 0.6964 0.1774 0.6784 0.1473 0.1183 0.6638 0.6297 0.3038 0.7903 0.6849 0.7029 0.7564 0.2084 0.4582 0.5879 0.6639 0.7939 0 1 0 2 0 3 0 4 3 29 4 5 4 12 4 13 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 14 15 14 17 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013910489 -1010.462886426515 1.84086 -1.17405 0.66681 11.74466 -13.16562 -1.42097 -9.76450 9.49605 -0.26844 1.59243 4.04765 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.126,-1.2176,1.1627;.0534,-.8102,-.156;-1.1754,-2.1568,1.2236;1.059,-1.8532,1.6088;-.4207,-.0315,1.9599;-.5921,-.2515,2.879;-2.9042,.6401,.2359;2.8541,.2131,-2.7985;-2.4219,1.3926,.607;-1.666,2.0044,-.6014;1.8369,1.6847,1.4774;2.5106,1.0178,1.3015;-1.7522,.9797,1.1864;1.0612,1.1757,1.7663;2.1328,.159,-2.1686;2.4898,-.298,-1.3837;1.2227,2.4554,-.9986;1.6164,1.7027,-1.4926;1.4459,2.2778,-.0467;-2.9444,-1.1749,-.7768;-3.7204,-1.7166,-.9295;-2.3845,-1.6647,-.1552;-1.2236,.0286,-2.766;-1.7981,-.5126,-2.1983;-.3317,-.3103,-2.6226;-1.1596,2.2617,-1.4479;-.0955,2.3986,-1.2179;-1.2201,1.4529,-2.0526;3.164,-.8186,.2378;2.4528,-1.3056,.6899;3.9698,-1.3145,.3925; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.6885359011 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 1.987e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.062 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 4 211.8008096 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49.8387 50.0364 50.4181 51.1466 51.4207 52.2710 52.4110 52.8329 53.0991 53.6681 54.1698 54.2010 54.3146 54.9467 56.4372 56.7377 62.6874 65.6961 66.1059 66.6606 67.6403 67.7340 68.1328 68.2675 68.6324 69.5567 70.9180 71.7712 72.6349 72.7650 72.8920 73.5001 73.6092 73.6876 74.1565 74.8477 75.8394 77.5832 80.1336 84.6521 88.0208 89.2511 89.4070 270.6265 687.8215 688.6900 691.5845 691.9967 692.8380 693.2117 694.8226 696.3180 698.3755 890.9942 891.3557 899.6868 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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.715662 -0.407717 -0.401166 -0.406928 -0.748097 0.443325 0.443458 0.426588 -0.879021 0.486915 -0.870054 0.432929 0.470924 0.462637 -0.863219 0.464480 -0.911786 0.458104 0.469793 -0.866754 0.436283 0.476360 -0.861662 0.457530 0.449147 -0.896966 0.502187 0.481071 -0.877881 0.481268 0.432589 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2843 9.4077 9.4012 9.4069 8.7481 0.5567 0.5565 0.5734 8.8790 0.5131 8.8701 0.5671 0.5291 0.5374 8.8632 0.5355 8.9118 0.5419 0.5302 8.8668 0.5637 0.5236 8.8617 0.5425 0.5509 8.8970 0.4978 0.5189 8.8779 0.5187 0.5674 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7157 -0.4077 -0.4012 -0.4069 -0.7481 0.4433 0.4435 0.4266 -0.8790 0.4869 -0.8701 0.4329 0.4709 0.4626 -0.8632 0.4645 -0.9118 0.4581 0.4698 -0.8668 0.4363 0.4764 -0.8617 0.4575 0.4491 -0.8970 0.5022 0.4811 -0.8779 0.4813 0.4326 3.6373 0.9926 1.0161 1.0104 1.8915 0.7814 0.8131 0.7990 1.6912 0.7926 1.6840 0.8173 0.7968 0.8015 1.6819 0.8043 1.6589 0.8151 0.8081 1.6857 0.7926 0.7837 1.7042 0.8071 0.7983 1.6815 0.7627 0.7985 1.6706 0.7829 0.7958 3.6373 0.9926 1.0161 1.0104 1.8915 0.7814 0.8131 0.7990 1.6912 0.7926 1.6840 0.8173 0.7968 0.8015 1.6819 0.8043 1.6589 0.8151 0.8081 1.6857 0.7926 0.7837 1.7042 0.8071 0.7983 1.6815 0.7627 0.7985 1.6706 0.7829 0.7958 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9163 0.8887 0.8596 0.8600 0.1114 0.7732 0.1162 0.1005 0.7339 0.7978 0.2233 0.6761 0.5667 0.7553 0.6963 0.1779 0.6783 0.1472 0.1183 0.6638 0.6292 0.3038 0.7905 0.6845 0.7032 0.7565 0.2085 0.4580 0.5876 0.6627 0.7939 0 1 0 2 0 3 0 4 3 29 4 5 4 12 4 13 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 14 15 14 17 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013916556 -1010.462884080042 1.83325 -1.16949 0.66376 11.73167 -13.15602 -1.42435 -9.69370 9.43966 -0.25404 1.59182 4.04608 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1253,-1.2179,1.1598;.0543,-.8079,-.1581;-1.1748,-2.1567,1.2198;1.0592,-1.8548,1.6056;-.4195,-.0328,1.9581;-.5894,-.254,2.8771;-2.9045,.6423,.2369;2.858,.2133,-2.7959;-2.4226,1.3947,.6089;-1.6688,2.0054,-.6022;1.837,1.6849,1.4765;2.5093,1.0172,1.298;-1.7524,.9819,1.1877;1.0611,1.1761,1.7658;2.1368,.1599,-2.1671;2.4932,-.2974,-1.3816;1.2214,2.4544,-.9995;1.6164,1.7024,-1.4935;1.4472,2.2787,-.0478;-2.9476,-1.1733,-.7753;-3.723,-1.7161,-.9285;-2.3859,-1.6636,-.1555;-1.2253,.0278,-2.7654;-1.7993,-.5147,-2.1982;-.3341,-.3114,-2.6233;-1.1596,2.2602,-1.4477;-.0961,2.3944,-1.2152;-1.2215,1.451,-2.0512;3.1659,-.8163,.2423;2.4526,-1.304,.6906;3.9701,-1.3152,.3948; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.7428611353 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 1.986e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.057 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1253,-1.2179,1.1598;.0543,-.8079,-.1581;-1.1748,-2.1567,1.2198;1.0592,-1.8548,1.6056;-.4195,-.0328,1.9581;-.5894,-.254,2.8771;-2.9045,.6423,.2369;2.858,.2133,-2.7959;-2.4226,1.3947,.6089;-1.6688,2.0054,-.6022;1.837,1.6849,1.4765;2.5093,1.0172,1.298;-1.7524,.9819,1.1877;1.0611,1.1761,1.7658;2.1368,.1599,-2.1671;2.4932,-.2974,-1.3816;1.2214,2.4544,-.9995;1.6164,1.7024,-1.4935;1.4472,2.2787,-.0478;-2.9476,-1.1733,-.7753;-3.723,-1.7161,-.9285;-2.3859,-1.6636,-.1555;-1.2253,.0278,-2.7654;-1.7993,-.5147,-2.1982;-.3341,-.3114,-2.6233;-1.1596,2.2602,-1.4477;-.0961,2.3944,-1.2152;-1.2215,1.451,-2.0512;3.1659,-.8163,.2423;2.4526,-1.304,.6906;3.9701,-1.3152,.3948; -1010.56264269 1118.74286114 -2129.30550383 -3630.68040036 1501.37489653 -2014.95980308 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-12.0121 -11.7811 -11.6919 -11.3981 -11.0846 -10.8640 -10.7845 -10.5128 -10.3731 -10.3000 -10.2417 -10.0881 -9.9384 2.2482 2.8220 3.4634 3.7418 4.6036 4.9440 5.2350 5.9568 6.5182 6.7729 7.0872 7.3084 7.5986 7.9681 8.1930 8.4461 9.0044 9.2806 9.6715 9.8971 10.6235 10.9638 12.6257 13.3418 13.9481 15.4263 20.2005 21.1057 22.5405 22.9560 23.0959 23.6029 23.8757 24.0230 24.1071 24.3103 24.8939 25.0777 25.2711 25.3477 25.8313 26.0878 26.5335 26.7251 26.9461 27.0248 27.2660 27.4039 27.7440 27.9051 28.3562 28.8309 29.3211 29.7326 29.8695 30.2852 30.4859 30.7156 30.9265 31.8162 32.0654 32.2343 32.3867 32.8261 33.2116 33.2647 33.7848 33.8957 34.1439 34.2675 34.7687 35.1931 35.4657 35.8544 35.9159 36.0328 36.5871 36.6875 37.0693 37.6420 37.8325 38.4108 39.0018 39.5674 40.2034 40.6283 41.3649 42.0824 45.3929 46.2923 46.6068 47.0767 47.1440 47.3256 47.5380 47.6210 47.8198 47.9036 47.9570 48.0188 48.1085 48.1234 48.2555 48.2768 48.3719 48.4388 48.4674 48.5185 48.7542 48.8743 48.9692 49.1622 49.4162 49.6762 49.8547 50.0392 50.4252 51.1413 51.4217 52.2906 52.4050 52.8317 53.1015 53.6668 54.1686 54.2101 54.3158 54.9401 56.4295 56.7399 62.6951 65.6983 66.1055 66.6628 67.6513 67.7344 68.1318 68.2642 68.6324 69.5678 70.9330 71.7774 72.6435 72.7671 72.8960 73.4968 73.6022 73.6805 74.1535 74.8620 75.8419 77.5812 80.1946 84.6600 88.0231 89.2507 89.4097 270.6345 687.8239 688.6907 691.5970 691.9974 692.8360 693.2070 694.8229 696.3129 698.3967 890.9904 891.3565 899.6862 -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 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.715385 -0.407725 -0.401007 -0.406973 -0.747819 0.443274 0.443479 0.426613 -0.878879 0.486870 -0.870240 0.433080 0.470773 0.462472 -0.863215 0.464198 -0.911820 0.458267 0.469806 -0.866819 0.436290 0.476337 -0.861435 0.457436 0.449124 -0.896926 0.502186 0.481147 -0.877935 0.481380 0.432677 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2846 9.4077 9.4010 9.4070 8.7478 0.5567 0.5565 0.5734 8.8789 0.5131 8.8702 0.5669 0.5292 0.5375 8.8632 0.5358 8.9118 0.5417 0.5302 8.8668 0.5637 0.5237 8.8614 0.5426 0.5509 8.8969 0.4978 0.5189 8.8779 0.5186 0.5673 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7154 -0.4077 -0.4010 -0.4070 -0.7478 0.4433 0.4435 0.4266 -0.8789 0.4869 -0.8702 0.4331 0.4708 0.4625 -0.8632 0.4642 -0.9118 0.4583 0.4698 -0.8668 0.4363 0.4763 -0.8614 0.4574 0.4491 -0.8969 0.5022 0.4811 -0.8779 0.4814 0.4327 3.6376 0.9926 1.0163 1.0103 1.8918 0.7814 0.8130 0.7989 1.6914 0.7927 1.6839 0.8173 0.7970 0.8017 1.6817 0.8046 1.6588 0.8150 0.8081 1.6855 0.7926 0.7838 1.7044 0.8072 0.7981 1.6813 0.7626 0.7984 1.6708 0.7828 0.7957 3.6376 0.9926 1.0163 1.0103 1.8918 0.7814 0.8130 0.7989 1.6914 0.7927 1.6839 0.8173 0.7970 0.8017 1.6817 0.8046 1.6588 0.8150 0.8081 1.6855 0.7926 0.7838 1.7044 0.8072 0.7981 1.6813 0.7626 0.7984 1.6708 0.7828 0.7957 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9162 0.8888 0.8593 0.8607 0.1116 0.7733 0.1159 0.1005 0.7339 0.7978 0.2232 0.6765 0.5670 0.7548 0.6965 0.1779 0.6786 0.1472 0.1184 0.6637 0.6292 0.3041 0.7905 0.6844 0.7033 0.7567 0.2084 0.4577 0.5876 0.6623 0.7938 0 1 0 2 0 3 0 4 3 29 4 5 4 12 4 13 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 18 14 15 14 17 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013917836 -1010.462887781433 1.82640 -1.16544 0.66096 11.72618 -13.15719 -1.43101 -9.67241 9.41437 -0.25805 1.59726 4.05991 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;17,26,27;9;15;11;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHOHOHHHOHO3HHOHHOHHO3H2HOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s17s26;s26;;s29;s29;/rC:-.1253,-1.2179,1.1598;.0543,-.8079,-.1581;-1.1748,-2.1567,1.2198;1.0592,-1.8548,1.6056;-.4195,-.0328,1.9581;-.5894,-.254,2.8771;-2.9045,.6423,.2369;2.858,.2133,-2.7959;-2.4226,1.3947,.6089;-1.6688,2.0054,-.6022;1.837,1.6849,1.4765;2.5093,1.0172,1.298;-1.7524,.9819,1.1877;1.0611,1.1761,1.7658;2.1368,.1599,-2.1671;2.4932,-.2974,-1.3816;1.2214,2.4544,-.9995;1.6164,1.7024,-1.4935;1.4472,2.2787,-.0478;-2.9476,-1.1733,-.7753;-3.723,-1.7161,-.9285;-2.3859,-1.6636,-.1555;-1.2253,.0278,-2.7654;-1.7993,-.5147,-2.1982;-.3341,-.3114,-2.6233;-1.1596,2.2602,-1.4477;-.0961,2.3944,-1.2152;-1.2215,1.451,-2.0512;3.1659,-.8163,.2423;2.4526,-1.304,.6906;3.9701,-1.3152,.3948; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1118.7428611353 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 1.986e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.050 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 4 211.8008096 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