<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hello,<div><br></div><div>I have performed a calculation with the following input. It does two hf calculations: one is the ground state and the second is a core-hole state (ionized). My directive open,1.1 is completely ignored and the "hole" is always opened in the homo orbital. I have tested it with zero hartree fock iteration and the initial guess is already ignoring the open,1.1 directive. </div><div><br></div><div>I have also verified that the version of molpro I'm using (see output) gives different results with core-hole inputs I have already used in the past with version 8 and 9. </div><div><br></div><div><br></div><div><br></div><div><div>*** Title</div><div>file,2,pterina.wfu,new</div><div>memory,100,M</div><div><br></div><div>gdirect</div><div>basis, midi</div><div><br></div><div>geometry={</div><div> N -5.2968666199 1.4124613550 0.0321640798</div><div> C -4.1366734160 2.0938726492 0.0109572053</div><div> N -3.0124444686 1.4623341337 0.0774038941</div><div> C -1.8511589831 2.1920708806 0.0533611094</div><div> N -0.6831213392 1.5381665292 0.1226142377</div><div> C 0.4356473040 2.2337938826 0.0999555905</div><div> C 0.4356106868 3.6243006513 0.0068084955</div><div> N -0.7082114328 4.2769571203 -0.0616241179</div><div> C -1.8449355088 3.5851367533 -0.0398452749</div><div> C -3.1067875671 4.3196358422 -0.1166989536</div><div> N -4.2124482357 3.4620574320 -0.0827184036</div><div> O -3.2667181581 5.5177170095 -0.2004584126</div><div> H -6.1934589071 1.8503854083 -0.0170979611</div><div> H -5.2418330185 0.4146664500 0.0999875527</div><div> H 1.3514345400 1.6766138384 0.1573566124</div><div> H 1.3392926779 4.2000539751 -0.0121485643</div><div> H -5.1017675538 3.9278860891 -0.1330370894</div><div>}</div><div><br></div><div>{hf; occ,42; core,0; closed,42; wf,84,1,0}</div><div>put,molden,gs.molden</div><div><br></div><div>{hf,nitord=1,maxit=20; start,atdens; occ,42; core,0; closed,41; open,1.1; wf,83,1,1}</div><div>put,molden,core.molden</div><div><br></div><div><br></div></div><div><br></div><div><br></div><div><div> *** PROGRAM SYSTEM MOLPRO ***</div><div> Copyright, University College Cardiff Consultants Limited, 2008</div><div><br></div><div> Version 2012.1 linked 30 Aug 2012 10:11:51</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> LABEL * Title </div><div> Darwin-11.4.2/<a href="http://theory23.chem.uniroma1.it">theory23.chem.uniroma1.it</a>(x86_64) 64 bit serial version DATE: 24-Apr-13 TIME: 21:11:31 </div><div> **********************************************************************************************************************************</div><div><br></div><div> SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0</div><div> **********************************************************************************************************************************</div><div><br></div><div> Variable memory set to 8000000 words, buffer space 230000 words</div><div><br></div><div><br></div><div><br></div><div> Permanent file 2 pterina.wfu assigned. Implementation=df </div><div> </div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 2 1 0.03 500 </div><div> VAR </div><div><br></div><div> PROGRAMS * TOTAL FILE</div><div> CPU TIMES * 0.12 0.00</div><div> REAL TIME * 0.13 SEC</div><div> DISK USED * 0.03 MB </div><div> **********************************************************************************************************************************</div><div><br></div><div> Variable memory set to 100000000 words, buffer space 230000 words</div><div><br></div><div> SETTING BASIS = MIDI</div><div><br></div><div>Geometry recognized as XYZ</div><div><br></div><div><br></div><div><br></div><div> Recomputing integrals since basis changed</div><div><br></div><div><br></div><div> Using spherical harmonics</div><div><br></div><div> Library entry N S midi selected for orbital group 1</div><div> Library entry N P midi selected for orbital group 1</div><div> Library entry C S midi selected for orbital group 2</div><div> Library entry C P midi selected for orbital group 2</div><div> Library entry O S midi selected for orbital group 10</div><div> Library entry O P midi selected for orbital group 10</div><div> Library entry H S midi selected for orbital group 11</div><div><br></div><div>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990</div><div><br></div><div> Geometry written to block 1 of record 700</div><div><br></div><div><br></div><div> Point group C1 </div><div><br></div><div><br></div><div><br></div><div> ATOMIC COORDINATES</div><div><br></div><div> NR ATOM CHARGE X Y Z</div><div><br></div><div> 1 N 7.00 -10.009627266 2.669165132 0.060781302</div><div> 2 C 6.00 -7.817179851 3.956845861 0.020706117</div><div> 3 N 7.00 -5.692695032 2.763411025 0.146272161</div><div> 4 C 6.00 -3.498183504 4.142413625 0.100837883</div><div> 5 N 7.00 -1.290912246 2.906713485 0.231707329</div><div> 6 C 6.00 0.823254094 4.221258672 0.188888691</div><div> 7 C 6.00 0.823184898 6.848935649 0.012866192</div><div> 8 N 7.00 -1.338325651 8.082277633 -0.116452706</div><div> 9 C 6.00 -3.486422842 6.774926607 -0.075296657</div><div> 10 C 6.00 -5.870977650 8.162928729 -0.220529062</div><div> 11 N 7.00 -7.960373508 6.542340398 -0.156315129</div><div> 12 O 8.00 -6.173202667 10.426974019 -0.378811501</div><div> 13 H 1.00 -11.703941141 3.496721659 -0.032310464</div><div> 14 H 1.00 -9.905628832 0.783606026 0.188949091</div><div> 15 H 1.00 2.553841165 3.168340983 0.297360902</div><div> 16 H 1.00 2.530896371 7.936951750 -0.022957459</div><div> 17 H 1.00 -9.640943463 7.422628984 -0.251403664</div><div><br></div><div> Bond lengths in Bohr (Angstrom)</div><div><br></div><div> 1- 2 2.542941869 1-13 1.887912971 1-14 1.892769346 2- 3 2.439977313 2-11 2.595500519</div><div> ( 1.345666881) ( 0.999040517) ( 1.001610400) ( 1.291180384) ( 1.373479721)</div><div><br></div><div> 3-4 2.592217832 4-5 2.533007709 4-9 2.638424964 5-6 2.489891925 6-7 2.633566065</div><div> ( 1.371742598) ( 1.340409950) ( 1.396194359) ( 1.317594060) ( 1.393623140)</div><div><br></div><div> 6-15 2.028628475 7- 8 2.491983885 7-16 2.025176744 8- 9 2.514991464 9-10 2.762923086</div><div> ( 1.073503955) ( 1.318701077) ( 1.071677377) ( 1.330876164) ( 1.462075927)</div><div><br></div><div> 10-11 2.644996223 10-12 2.289605722 11-17 1.899543418</div><div> ( 1.399671719) ( 1.211607166) ( 1.005195084)</div><div><br></div><div> Bond angles</div><div><br></div><div> 1- 2- 3 120.14582351 1- 2-11 117.25369591 2- 1-13 123.43657157 2- 1-14 117.26718780</div><div><br></div><div> 2- 3- 4 118.42524420 2-11-10 124.63958674 2-11-17 120.92121209 3- 2-11 122.60048049</div><div><br></div><div> 3-4-5 118.50820904 3-4-9 122.39340012 4-5-6 118.78104672 4-9-8 121.57122539</div><div><br></div><div> 4- 9-10 120.05980382 5- 4- 9 119.09838742 5- 6- 7 121.86362340 5- 6-15 116.70579839</div><div><br></div><div> 6- 7- 8 119.82207721 6- 7-16 122.49349114 7- 6-15 121.43057184 7- 8- 9 118.86363635</div><div><br></div><div> 8- 7-16 117.68443144 8- 9-10 118.36896888 9-10-11 111.88147588 9-10-12 127.90216455</div><div><br></div><div> 10-11-17 114.43920088 11-10-12 120.21635121 13- 1-14 119.29619002</div><div><br></div><div> NUCLEAR CHARGE: 84</div><div> NUMBER OF PRIMITIVE AOS: 195</div><div> NUMBER OF SYMMETRY AOS: 195</div><div> NUMBER OF CONTRACTIONS: 118 ( 118A )</div><div> NUMBER OF CORE ORBITALS: 12 ( 12A )</div><div> NUMBER OF VALENCE ORBITALS: 53 ( 53A )</div><div><br></div><div><br></div><div> NUCLEAR REPULSION ENERGY 670.32958544</div><div><br></div><div><br></div><div> Eigenvalues of metric</div><div><br></div><div> 1 0.187E-02 0.345E-02 0.508E-02 0.585E-02 0.752E-02 0.892E-02 0.118E-01 0.141E-01</div><div><br></div><div><br></div><div> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 18 8.33 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div><div> 1400 1410 1200 1210 1080 1600 1650 1700 </div><div> T V H0 H01 AOSYM SMH MOLCAS OPER </div><div><br></div><div> 2 5 1.47 500 610 700 1000 520 </div><div> VAR BASINP GEOM BASIS MCVARS </div><div><br></div><div> PROGRAMS * TOTAL INT FILE</div><div> CPU TIMES * 0.68 0.54 0.00</div><div> REAL TIME * 0.72 SEC</div><div> DISK USED * 9.86 MB </div><div> **********************************************************************************************************************************</div><div><br></div><div>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner</div><div><br></div><div><br></div><div> NUMBER OF ELECTRONS: 42+ 42- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet </div><div> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.68E-07 (Energy)</div><div> INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)</div><div> MAX. NUMBER OF ITERATIONS: 60</div><div> INTERPOLATION TYPE: DIIS</div><div> INTERPOLATION STEPS: 2 (START) 1 (STEP)</div><div> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) </div><div><br></div><div> Number of closed-shell orbitals: 42 ( 42 )</div><div><br></div><div><br></div><div> Orbital guess generated from atomic densities. Full valence occupancy: 42</div><div><br></div><div> Molecular orbital dump at record 2100.2</div><div><br></div><div> Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)</div><div><br></div><div> Integral Threshold: 0.1D-10</div><div> Threshold for writing integrals: 0.1D-06</div><div> Prescreening on density matrix: ON </div><div> Calculation will be performed fully direct </div><div><br></div><div> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)</div><div> 1 0.000D+00 0.000D+00 -573.57510257 1732.856636 -2.49541 -1.92049 0.07418 0 2.5 3.7 start</div><div> 2 0.000D+00 0.701D-02 -573.68179712 1732.902262 -1.27509 -0.63174 0.01438 1 2.3 6.0 diag</div><div> 3 0.188D-01 0.518D-02 -573.74716660 1732.293843 -1.43921 -1.03736 0.03790 2 2.2 8.2 diag</div><div> 4 0.817D-02 0.795D-03 -573.75046020 1732.667875 -1.30660 -0.93363 0.03379 3 2.1 10.3 diag</div><div> 5 0.169D-02 0.308D-03 -573.75092278 1732.503679 -1.30383 -0.92349 0.03317 4 2.1 12.4 diag</div><div> 6 0.611D-03 0.102D-03 -573.75103278 1732.537413 -1.28590 -0.90651 0.03242 5 2.1 14.5 diag</div><div> 7 0.384D-03 0.453D-04 -573.75104805 1732.527663 -1.28792 -0.90695 0.03241 6 2.0 16.4 diag</div><div> 8 0.146D-03 0.166D-04 -573.75105015 1732.528978 -1.28785 -0.90339 0.03217 7 1.9 18.3 diag</div><div> 9 0.548D-04 0.500D-05 -573.75105034 1732.528061 -1.28849 -0.90395 0.03219 8 1.8 20.1 diag</div><div> 10 0.154D-04 0.223D-05 -573.75105038 1732.527976 -1.28891 -0.90326 0.03214 9 1.8 21.9 orth</div><div> 11 0.572D-05 0.782D-06 -573.75105039 1732.528031 -1.28898 -0.90345 0.03215 0 1.5 23.4 orth</div><div><br></div><div> Final occupancy: 42</div><div><br></div><div> !RHF STATE 1.1 Energy -573.751050389515</div><div> Nuclear energy 670.32958544</div><div> One-electron energy -2110.34465128</div><div> Two-electron energy 866.26401545</div><div> Virial quotient -1.00906202</div><div> !RHF STATE 1.1 Dipole moment -1.28897553 -0.90344848 0.03214936</div><div> Dipole moment /Debye -3.27603444 -2.29618660 0.08171017</div><div><br></div><div> Orbital energies:</div><div><br></div><div> 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1</div><div> -20.432031 -15.550924 -15.521006 -15.518836 -15.501343 -15.467164 -11.342892 -11.322162 -11.276089 -11.235386</div><div><br></div><div> 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1</div><div> -11.230247 -11.218658 -1.437059 -1.377286 -1.345234 -1.258365 -1.240007 -1.215951 -1.081232 -0.961329</div><div><br></div><div> 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1</div><div> -0.931359 -0.880146 -0.816243 -0.799062 -0.766427 -0.713531 -0.703990 -0.682599 -0.665800 -0.658505</div><div><br></div><div> 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1</div><div> -0.621243 -0.586296 -0.580268 -0.561085 -0.484487 -0.461202 -0.460965 -0.438720 -0.436199 -0.419591</div><div><br></div><div> 41.1 42.1 43.1 44.1</div><div> -0.384571 -0.322822 0.077549 0.108451</div><div><br></div><div> HOMO 42.1 -0.322822 = -8.7844eV</div><div> LUMO 43.1 0.077549 = 2.1102eV</div><div> LUMO-HOMO 0.400371 = 10.8946eV</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 18 8.33 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div><div> 1400 1410 1200 1210 1080 1600 1650 1700 </div><div> T V H0 H01 AOSYM SMH MOLCAS OPER </div><div><br></div><div> 2 6 1.82 500 610 700 1000 520 2100 </div><div> VAR BASINP GEOM BASIS MCVARS RHF </div><div><br></div><div> PROGRAMS * TOTAL HF INT FILE</div><div> CPU TIMES * 24.10 23.42 0.54 0.00</div><div> REAL TIME * 24.69 SEC</div><div> DISK USED * 11.42 MB </div><div> **********************************************************************************************************************************</div><div><br></div><div> Dump information in style MOLDEN to gs.molden </div><div><br></div><div> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)</div><div> Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1)</div><div> Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)</div><div> Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1)</div><div> </div><div> DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -20.4320 GROUP= 2</div><div> DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -15.5509 GROUP= 2</div><div> DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -15.5210 GROUP= 2</div><div> DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -15.5188 GROUP= 2</div><div> DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -15.5013 GROUP= 2</div><div> DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -15.4672 GROUP= 2</div><div> DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 2.0000 eig= -11.3429 GROUP= 2</div><div> DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 2.0000 eig= -11.3222 GROUP= 2</div><div> DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 2.0000 eig= -11.2761 GROUP= 2</div><div> DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 2.0000 eig= -11.2354 GROUP= 2</div><div> DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 2.0000 eig= -11.2302 GROUP= 2</div><div> DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 2.0000 eig= -11.2187 GROUP= 2</div><div> DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 2.0000 eig= -1.4371 GROUP= 2</div><div> DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 2.0000 eig= -1.3773 GROUP= 2</div><div> DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 2.0000 eig= -1.3452 GROUP= 2</div><div> DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 2.0000 eig= -1.2584 GROUP= 2</div><div> DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 2.0000 eig= -1.2400 GROUP= 2</div><div> DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 2.0000 eig= -1.2160 GROUP= 2</div><div> DUMP ORBITAL 19.1 AS ORBITAL 19 occ= 2.0000 eig= -1.0812 GROUP= 2</div><div> DUMP ORBITAL 20.1 AS ORBITAL 20 occ= 2.0000 eig= -0.9613 GROUP= 2</div><div> DUMP ORBITAL 21.1 AS ORBITAL 21 occ= 2.0000 eig= -0.9314 GROUP= 2</div><div> DUMP ORBITAL 22.1 AS ORBITAL 22 occ= 2.0000 eig= -0.8801 GROUP= 2</div><div> DUMP ORBITAL 23.1 AS ORBITAL 23 occ= 2.0000 eig= -0.8162 GROUP= 2</div><div> DUMP ORBITAL 24.1 AS ORBITAL 24 occ= 2.0000 eig= -0.7991 GROUP= 2</div><div> DUMP ORBITAL 25.1 AS ORBITAL 25 occ= 2.0000 eig= -0.7664 GROUP= 2</div><div> DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 2.0000 eig= -0.7135 GROUP= 2</div><div> DUMP ORBITAL 27.1 AS ORBITAL 27 occ= 2.0000 eig= -0.7040 GROUP= 2</div><div> DUMP ORBITAL 28.1 AS ORBITAL 28 occ= 2.0000 eig= -0.6826 GROUP= 2</div><div> DUMP ORBITAL 29.1 AS ORBITAL 29 occ= 2.0000 eig= -0.6658 GROUP= 2</div><div> DUMP ORBITAL 30.1 AS ORBITAL 30 occ= 2.0000 eig= -0.6585 GROUP= 2</div><div> DUMP ORBITAL 31.1 AS ORBITAL 31 occ= 2.0000 eig= -0.6212 GROUP= 2</div><div> DUMP ORBITAL 32.1 AS ORBITAL 32 occ= 2.0000 eig= -0.5863 GROUP= 2</div><div> DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 2.0000 eig= -0.5803 GROUP= 2</div><div> DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 2.0000 eig= -0.5611 GROUP= 2</div><div> DUMP ORBITAL 35.1 AS ORBITAL 35 occ= 2.0000 eig= -0.4845 GROUP= 2</div><div> DUMP ORBITAL 36.1 AS ORBITAL 36 occ= 2.0000 eig= -0.4612 GROUP= 2</div><div> DUMP ORBITAL 37.1 AS ORBITAL 37 occ= 2.0000 eig= -0.4610 GROUP= 2</div><div> DUMP ORBITAL 38.1 AS ORBITAL 38 occ= 2.0000 eig= -0.4387 GROUP= 2</div><div> DUMP ORBITAL 39.1 AS ORBITAL 39 occ= 2.0000 eig= -0.4362 GROUP= 2</div><div> DUMP ORBITAL 40.1 AS ORBITAL 40 occ= 2.0000 eig= -0.4196 GROUP= 2</div><div> DUMP ORBITAL 41.1 AS ORBITAL 41 occ= 2.0000 eig= -0.3846 GROUP= 2</div><div> DUMP ORBITAL 42.1 AS ORBITAL 42 occ= 2.0000 eig= -0.3228 GROUP= 2</div><div><br></div><div> Total charge: 84.000000</div><div><br></div><div> **********************************************************************************************************************************</div><div><br></div><div>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner</div><div><br></div><div><br></div><div> NUMBER OF ELECTRONS: 42+ 41- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet </div><div> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.68E-07 (Energy)</div><div> INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)</div><div> MAX. NUMBER OF ITERATIONS: 20</div><div> INTERPOLATION TYPE: DIIS</div><div> INTERPOLATION STEPS: 2 (START) 1 (STEP)</div><div> LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) </div><div><br></div><div> Number of closed-shell orbitals: 41 ( 41 )</div><div> Number of open-shell orbitals: 1 ( 1 )</div><div><br></div><div> Singly occupied orbitals: 1.1</div><div> Orbital guess generated from atomic densities. Full valence occupancy: 42</div><div><br></div><div> Molecular orbital dump at record 2101.2</div><div><br></div><div> Direct Fock-matrix evaluation. Author: H.-J. Werner (1996)</div><div><br></div><div> Integral Threshold: 0.1D-10</div><div><br></div><div> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)</div><div> 1 0.000D+00 0.000D+00 -573.21643694 1694.209813 -4.41254 3.50738 0.12325 0 2.8 3.9 start</div><div> 2 0.000D+00 0.708D-02 -573.36622158 1699.611799 -4.34153 4.41131 0.06446 1 2.7 6.6 diag,B</div><div> 3 0.153D-01 0.331D-02 -573.39393052 1699.347786 -4.25586 4.34273 0.07082 2 2.6 9.2 diag,B</div><div> 4 0.410D-02 0.804D-03 -573.39936511 1699.546586 -4.12086 4.46258 0.06567 3 2.5 11.7 diag,B</div><div> 5 0.184D-02 0.333D-03 -573.40076614 1699.562814 -4.07548 4.49187 0.06467 4 2.6 14.3 diag,B</div><div> 6 0.910D-03 0.178D-03 -573.40156325 1699.624496 -4.02025 4.50292 0.06511 5 2.6 16.9 diag,B</div><div> 7 0.779D-03 0.103D-03 -573.40188590 1699.627144 -3.99878 4.49459 0.06611 6 2.7 19.6 diag,B</div><div> 8 0.398D-03 0.769D-04 -573.40214207 1699.634995 -3.98813 4.47000 0.06798 7 2.5 22.1 diag,B</div><div> 9 0.241D-03 0.868D-04 -573.40191880 1699.626279 -3.99286 4.49719 0.06607 8 2.5 24.6 diag,B</div><div> 10 0.212D-03 0.779D-04 -573.40162184 1699.614703 -3.99539 4.57403 0.06087 9 2.5 27.1 orth</div><div> 11 0.463D-03 0.500D-04 -573.40167248 1699.617933 -3.98574 4.58861 0.06010 9 2.6 29.7 diag,B</div><div> 12 0.183D-03 0.392D-04 -573.40171836 1699.618886 -3.97324 4.62594 0.05786 9 2.4 32.1 diag,B</div><div> 13 0.251D-03 0.269D-04 -573.40177006 1699.626808 -3.96001 4.63177 0.05774 9 2.5 34.6 diag,B</div><div> 14 0.187D-03 0.183D-04 -573.40179783 1699.629745 -3.94907 4.63574 0.05770 9 2.6 37.2 diag,B</div><div> 15 0.144D-03 0.124D-04 -573.40181102 1699.630529 -3.94025 4.64349 0.05735 9 2.5 39.7 diag,B</div><div> 16 0.113D-03 0.791D-05 -573.40181613 1699.632401 -3.93529 4.64279 0.05748 9 2.5 42.3 diag,B</div><div> 17 0.694D-04 0.487D-05 -573.40181821 1699.631887 -3.93162 4.64531 0.05737 9 2.6 44.8 diag,B</div><div> 18 0.545D-04 0.250D-05 -573.40181870 1699.632249 -3.93040 4.64661 0.05729 9 2.4 47.3 diag,B</div><div> 19 0.213D-04 0.174D-05 -573.40181910 1699.632417 -3.93021 4.64655 0.05727 9 2.5 49.8 orth</div><div> 20 0.116D-04 0.207D-05 -573.40181956 1699.632497 -3.93018 4.64656 0.05724 0 2.5 52.3 orth</div><div><br></div><div> Final alpha occupancy: 42</div><div> Final beta occupancy: 41</div><div><br></div><div> !RHF STATE 1.1 Energy -573.401819560985</div><div> Nuclear energy 670.32958544</div><div> One-electron energy -2093.54765337</div><div> Two-electron energy 849.81624837</div><div> Virial quotient -1.00958760</div><div> !RHF STATE 1.1 Dipole moment -3.93018050 4.64655790 0.05724079</div><div> Dipole moment /Debye -9.98886816 11.80959862 0.14548204</div><div><br></div><div> Orbital energies:</div><div><br></div><div> 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1</div><div> -20.614399 -15.800917 -15.767200 -15.716744 -15.670874 -15.662349 -11.518074 -11.508107 -11.507773 -11.468033</div><div><br></div><div> 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1</div><div> -11.462845 -11.451737 -1.618144 -1.584690 -1.543831 -1.489296 -1.408171 -1.399372 -1.295071 -1.171304</div><div><br></div><div> 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1</div><div> -1.138257 -1.068349 -1.012891 -0.987586 -0.962970 -0.911136 -0.878242 -0.865223 -0.854551 -0.843108</div><div><br></div><div> 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1</div><div> -0.798571 -0.789503 -0.785729 -0.739353 -0.677974 -0.672427 -0.638010 -0.629091 -0.614446 -0.590194</div><div><br></div><div> 41.1 42.1 43.1 44.1</div><div> -0.513843 -0.654428 -0.152514 -0.095203</div><div><br></div><div> HOMO 42.1 -0.654428 = -17.8079eV</div><div> LUMO 43.1 -0.152514 = -4.1501eV</div><div> LUMO-HOMO 0.501914 = 13.6578eV</div><div><br></div><div> No convergence</div><div><br></div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 18 8.33 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div><div> 1400 1410 1200 1210 1080 1600 1650 1700 </div><div> T V H0 H01 AOSYM SMH MOLCAS OPER </div><div><br></div><div> 2 7 2.52 500 610 700 1000 520 2100 2101 </div><div> VAR BASINP GEOM BASIS MCVARS RHF RHF </div><div><br></div><div> PROGRAMS * TOTAL HF HF INT FILE</div><div> CPU TIMES * 76.69 52.47 23.42 0.54 0.00</div><div> REAL TIME * 77.79 SEC</div><div> DISK USED * 13.25 MB </div><div> **********************************************************************************************************************************</div><div><br></div><div> Dump information in style MOLDEN to core.molden </div><div><br></div><div> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)</div><div> Occupation numbers read from record 2101.2 Type=RHF/RHF (state 1.1)</div><div> Orbital energies read from record 2101.2 Type=RHF/CANONICAL (state 1.1)</div><div> Redundancy group numbers read from rec 2101.2 Type=RHF/RHF (state 1.1)</div><div> </div><div> DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -20.6144 GROUP= 2</div><div> DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -15.8009 GROUP= 2</div><div> DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -15.7672 GROUP= 2</div><div> DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -15.7167 GROUP= 2</div><div> DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -15.6709 GROUP= 2</div><div> DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -15.6623 GROUP= 2</div><div> DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 2.0000 eig= -11.5181 GROUP= 2</div><div> DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 2.0000 eig= -11.5081 GROUP= 2</div><div> DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 2.0000 eig= -11.5078 GROUP= 2</div><div> DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 2.0000 eig= -11.4680 GROUP= 2</div><div> DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 2.0000 eig= -11.4628 GROUP= 2</div><div> DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 2.0000 eig= -11.4517 GROUP= 2</div><div> DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 2.0000 eig= -1.6181 GROUP= 2</div><div> DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 2.0000 eig= -1.5847 GROUP= 2</div><div> DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 2.0000 eig= -1.5438 GROUP= 2</div><div> DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 2.0000 eig= -1.4893 GROUP= 2</div><div> DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 2.0000 eig= -1.4082 GROUP= 2</div><div> DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 2.0000 eig= -1.3994 GROUP= 2</div><div> DUMP ORBITAL 19.1 AS ORBITAL 19 occ= 2.0000 eig= -1.2951 GROUP= 2</div><div> DUMP ORBITAL 20.1 AS ORBITAL 20 occ= 2.0000 eig= -1.1713 GROUP= 2</div><div> DUMP ORBITAL 21.1 AS ORBITAL 21 occ= 2.0000 eig= -1.1383 GROUP= 2</div><div> DUMP ORBITAL 22.1 AS ORBITAL 22 occ= 2.0000 eig= -1.0683 GROUP= 2</div><div> DUMP ORBITAL 23.1 AS ORBITAL 23 occ= 2.0000 eig= -1.0129 GROUP= 2</div><div> DUMP ORBITAL 24.1 AS ORBITAL 24 occ= 2.0000 eig= -0.9876 GROUP= 2</div><div> DUMP ORBITAL 25.1 AS ORBITAL 25 occ= 2.0000 eig= -0.9630 GROUP= 2</div><div> DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 2.0000 eig= -0.9111 GROUP= 2</div><div> DUMP ORBITAL 27.1 AS ORBITAL 27 occ= 2.0000 eig= -0.8782 GROUP= 2</div><div> DUMP ORBITAL 28.1 AS ORBITAL 28 occ= 2.0000 eig= -0.8652 GROUP= 2</div><div> DUMP ORBITAL 29.1 AS ORBITAL 29 occ= 2.0000 eig= -0.8546 GROUP= 2</div><div> DUMP ORBITAL 30.1 AS ORBITAL 30 occ= 2.0000 eig= -0.8431 GROUP= 2</div><div> DUMP ORBITAL 31.1 AS ORBITAL 31 occ= 2.0000 eig= -0.7986 GROUP= 2</div><div> DUMP ORBITAL 32.1 AS ORBITAL 32 occ= 2.0000 eig= -0.7895 GROUP= 2</div><div> DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 2.0000 eig= -0.7857 GROUP= 2</div><div> DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 2.0000 eig= -0.7394 GROUP= 2</div><div> DUMP ORBITAL 35.1 AS ORBITAL 35 occ= 2.0000 eig= -0.6780 GROUP= 2</div><div> DUMP ORBITAL 36.1 AS ORBITAL 36 occ= 2.0000 eig= -0.6724 GROUP= 2</div><div> DUMP ORBITAL 37.1 AS ORBITAL 37 occ= 2.0000 eig= -0.6380 GROUP= 2</div><div> DUMP ORBITAL 38.1 AS ORBITAL 38 occ= 2.0000 eig= -0.6291 GROUP= 2</div><div> DUMP ORBITAL 39.1 AS ORBITAL 39 occ= 2.0000 eig= -0.6144 GROUP= 2</div><div> DUMP ORBITAL 40.1 AS ORBITAL 40 occ= 2.0000 eig= -0.5902 GROUP= 2</div><div> DUMP ORBITAL 41.1 AS ORBITAL 41 occ= 2.0000 eig= -0.5138 GROUP= 2</div><div> DUMP ORBITAL 42.1 AS ORBITAL 42 occ= 1.0000 eig= -0.6544 GROUP= 1</div><div><br></div><div> Total charge: 83.000000</div><div><br></div><div> **********************************************************************************************************************************</div><div><br></div><div> HF-SCF HF-SCF </div><div> -573.40181956 -573.75105039</div><div> **********************************************************************************************************************************</div><div> Variable memory released</div></div><div><br></div><div><br></div><div><br><div>
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--</div><div>Enrico Bodo - Assistant Professor in Theoretical Chemistry<br>Sapienza University of Rome<br>Department of Chemistry</div></div>
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