****************************************************************** RASSCF, Restricted Active Space SCF. MOLCAS release 900401 IBM PC/AT-386/7, release August 01,1993 by Anatoli Titov, PNPI, St.-Petersburg, tel.(812)-142-30-40 Gatchina, (81271)-385-11 ****************************************************************** Header from MOLECULE ***baf *** R_[X 2S+, exp.] = 2.1627 A = 4.0869 a.u. baf (5s2 5p6 6s2 / 1s2 2s2 2p5) (iesop ihondo ieep ip Wave function specifications Number of closed shell electrons 10 Number of electrons in active shells 1 Maximum number of holes in ras1 0 Maximum number of electrons in RAS3 0 Number of inactive orbitals 5 Number of active orbitals 1 Total number of orbitals 84 Spin quantum number 0.5 State symmetry 1 Orbital specifications symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 3 1 1 0 RAS 1 orbitals 0 0 0 0 RAS 2 orbitals 1 0 0 0 RAS 3 orbitals 0 0 0 0 Active orbitals 1 0 0 0 Secondary orbitals 30 16 16 7 Deleted orbitals 7 1 1 0 Number of basis functions 41 18 18 7 Number of configurations 1 Graph is split at level MIDLEV= 0 Maximum number of iterations 10 Threshold for RASSCF energy 0.10E-05 Threshold for max MO rotation 0.10E-03 Threshold for BLB elements 0.10E-03 Number of roots required in CI 1 Number of roots used in CI 1 Average energy for states number 1 Print level on unit 50 IS 1 Section print levels are 1 1 1 1 1 1 1 Level shift parameters 0.00E+00 Input size of explicit Hamiltonian (nsel) exceeded number of configurations Has been changed to 1 Davidson diagonalization, max iterations=10 Size of explicit hamiltonian = 1 Initial convergence threshold= 0.10E-03 Subsequent convergence factor= 0.001000 * energy decrease Molecular orbitals read from INPORB vector file 1 RASSCF iterations:Energy and convergence statistics Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU I/O Convergence after 9 iterations 10 0 11 1 -100.08487959 -0.26E-08 1 3 2 0.21E-04 -0.39E-04 0.00 1.10 QN YES 0.00 0.00 Timing statistics for iteration 10 (in minutes) Transformation CI-section SX-section This iteration from start CPU I/O CPU I/O CPU I/O CPU I/O CPU I/O 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1****************************************************************************************************************** ************************ Molecule Restricted Active Space SCF Program. MOLCAS Release 90 04 01 **************** ****************************************************************************************************************** ************* Final results ************* Header from MOLECULE ***baf *** R_[X 2S+, exp.] = 2.1627 A = 4.0869 a.u. baf (5s2 5p6 6s2 / 1s2 2s2 2p5) (iesop ihondo ieep ip Wave function specifications Number of closed shell electrons 10 Number of electrons in active shells 1 Number of inactive orbitals 5 Number of active orbitals 1 Total number of orbitals 84 Spin quantum number 0.5 State symmetry 1 Orbital specifications Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 3 1 1 0 Active orbitals 1 0 0 0 Secondary orbitals 30 16 16 7 Deleted orbitals 7 1 1 0 Number of basis functions 41 18 18 7 Number of configurations 1 Energy and convergence statistics Average CI energy -100.08487959 RASSCF energy (a.u.) -100.08487959 -- " -- (in ev) -2723.47471378 (- " -)*10**5 (in 1/cm) -219.65628524 RASSCF energy change 0.00000000 Super-CI energy 0.00000000 Maximum BLB matrix element 0.000021 (orbital pair 1 3 of symmetry 2) Max non-diagonal density matrix element -0.000039 Max change in MO coefficients 0.001606 Number of RASSCF iterations 10 1 Molecular orbitals printed in OUTCTL Inactive and secondary orbitals are eigenfunctions of a Fock matrix. Pseudonatural active orbitals Average occupation numbers, no energies Molecular orbitals for symmetry species 1 ORBITAL 1 2 3 4 5 6 7 8 9 10 OCC.NO. 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ENERGY -26.1401 -1.3982 -0.5162 0.0000 0.0198 0.0222 0.0497 0.0522 0.0705 0.0719 F 1s F 2s F 2z Ba 6s 1 Ba S -0.0004 -0.0505 -0.0670 -0.0087 -0.0152 0.0504 -0.0191 0.0000 -0.0201 0.0000 2 Ba S 0.0166 3.8597 7.0931 0.3144 -16.5329 43.8569 -11.8728 0.0000 -3.5593 0.0000 3 Ba S -0.0134 -3.1397 -5.7518 0.5189 16.4265 -43.9193 12.1348 0.0000 4.0497 0.0000 4 Ba S -0.0024 -0.5702 -1.1194 0.0233 0.1353 0.3188 -0.1158 0.0000 -0.3680 0.0000 5 Ba S 0.0015 0.3372 0.6290 -0.0246 -3.8598 10.8971 -3.0757 0.0000 -1.2563 0.0000 6 Ba S 0.0021 0.4927 0.8990 -0.1211 0.7035 -2.8788 0.7875 0.0000 0.6090 0.0000 7 Ba S 0.0002 0.0470 0.0901 -0.0006 -1.3282 3.9351 -1.0243 0.0000 -0.4197 0.0000 Ba 6p 8 Ba Z -0.0006 -0.0768 -0.0856 0.0121 0.5328 0.0710 -0.8032 0.0000 -0.4106 0.0000 9 Ba Z -0.0012 0.0149 1.3073 -0.7602 -56.5185 -7.9057 82.3772 0.0000 41.3756 0.0000 10 Ba Z 0.0008 0.0096 -0.8036 0.1661 46.0114 6.5609 -65.6539 0.0000 -32.8480 0.0000 11 Ba Z 0.0004 -0.0248 -0.4362 0.1124 7.2049 1.0669 -10.8440 0.0000 -5.6416 0.0000 12 Ba Z -0.0001 0.0025 0.1534 -0.0846 -8.7918 -1.2627 11.7564 0.0000 5.6619 0.0000 13 Ba Z -0.0002 0.0044 0.2797 -0.1269 -8.0818 -1.1744 12.0554 0.0000 6.2545 0.0000 14 Ba XX 0.0000 -0.0079 -0.0492 -0.0242 -0.0421 -0.0127 -0.1205 0.3643 0.0286 -0.0796 15 Ba XX 0.0000 -0.0031 -0.0115 -0.0049 0.0373 0.0305 0.1303 -0.3271 -0.0652 0.0566 16 Ba XX 0.0000 -0.0020 -0.0078 -0.0008 -0.0032 -0.0059 -0.0065 0.0398 0.0235 -0.0054 17 Ba YY 0.0000 -0.0079 -0.0492 -0.0242 -0.0421 -0.0127 -0.1205 -0.3643 0.0286 0.0796 18 Ba YY 0.0000 -0.0031 -0.0115 -0.0049 0.0373 0.0305 0.1303 0.3271 -0.0652 -0.0566 19 Ba YY 0.0000 -0.0020 -0.0078 -0.0008 -0.0032 -0.0059 -0.0065 -0.0398 0.0235 0.0054 20 Ba ZZ 0.0000 0.0157 0.0984 0.0483 0.0842 0.0253 0.2411 0.0000 -0.0571 0.0000 21 Ba ZZ 0.0000 0.0062 0.0230 0.0098 -0.0747 -0.0610 -0.2606 0.0000 0.1304 0.0000 22 Ba ZZ 0.0000 0.0039 0.0155 0.0015 0.0064 0.0119 0.0130 0.0000 -0.0470 0.0000 23 Ba XXZ 0.0000 0.0003 -0.0005 0.0014 -0.0193 -0.0127 0.0207 -0.0964 -0.3590 -0.4907 24 Ba YYZ 0.0000 0.0003 -0.0005 0.0014 -0.0193 -0.0127 0.0207 0.0964 -0.3590 0.4907 25 Ba ZZZ 0.0000 -0.0002 0.0004 -0.0010 0.0129 0.0085 -0.0138 0.0000 0.2394 0.0000 26 F S 1.0000 -0.0010 -0.0098 0.0012 0.0023 0.0013 0.0017 0.0000 0.0023 0.0000 27 F S 0.0003 0.9947 -0.1108 0.0295 0.0301 0.0176 0.0155 0.0000 0.0228 0.0000 28 F S 0.0001 0.0284 -0.0820 -0.0051 0.0174 0.0184 0.0109 0.0000 -0.0151 0.0000 29 F S 0.0001 -0.0018 -0.0484 -0.0041 0.0097 0.0106 0.0047 0.0000 -0.0152 0.0000 30 F Z -0.0002 -0.0311 -0.9510 -0.0259 0.0356 0.0304 0.0502 0.0000 -0.0313 0.0000 31 F Z 0.0000 0.0022 0.0144 -0.0016 0.0108 0.0069 -0.0080 0.0000 -0.0310 0.0000 32 F Z -0.0001 0.0092 0.0337 0.0002 -0.0001 0.0003 -0.0022 0.0000 -0.0072 0.0000 33 F XX 0.0000 -0.0019 -0.0043 -0.0004 0.0004 -0.0005 -0.0005 -0.0009 0.0004 0.0007 34 F XX 0.0000 -0.0008 -0.0009 -0.0002 0.0011 -0.0003 0.0006 -0.0034 0.0010 0.0027 35 F XX 0.0000 0.0004 0.0014 0.0000 0.0005 0.0001 0.0003 -0.0019 0.0005 0.0016 36 F YY 0.0000 -0.0019 -0.0043 -0.0004 0.0004 -0.0005 -0.0005 0.0009 0.0004 -0.0007 37 F YY 0.0000 -0.0008 -0.0009 -0.0002 0.0011 -0.0003 0.0006 0.0034 0.0010 -0.0027 38 F YY 0.0000 0.0004 0.0014 0.0000 0.0005 0.0001 0.0003 0.0019 0.0005 -0.0016 39 F ZZ 0.0000 0.0038 0.0086 0.0008 -0.0008 0.0011 0.0010 0.0000 -0.0007 0.0000 40 F ZZ 0.0000 0.0015 0.0017 0.0004 -0.0021 0.0005 -0.0012 0.0000 -0.0019 0.0000 41 F ZZ 0.0000 -0.0009 -0.0028 0.0000 -0.0011 -0.0003 -0.0005 0.0000 -0.0009 0.0000 Molecular orbitals for symmetry species 2 ORBITAL 1 2 3 4 5 6 7 8 9 10 OCC.NO. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ENERGY -0.5051 0.0105 0.0412 0.0664 0.0672 0.0855 0.1259 0.1583 0.3169 0.3372 1 Ba X 0.0638 -0.3357 -0.9145 0.3423 0.0000 -0.4227 -1.5022 0.9961 0.2188 2.8862 2 Ba X -0.2215 36.4532 94.1054 -34.0623 0.0003 40.2323 151.5689 -103.4887 -20.7449 -259.8754 3 Ba X 0.1618 -30.0408 -75.1345 27.0333 -0.0003 -31.6872 -119.3895 81.1454 15.5151 194.3295 4 Ba X 0.0276 -4.6770 -12.2693 4.6050 -0.0001 -5.6058 -22.1088 15.5439 3.6463 46.1171 5 Ba X -0.0298 5.8856 13.6664 -4.7045 0.0000 5.4180 19.6749 -13.2059 -2.5101 -31.4297 6 Ba X -0.0344 5.2383 13.6076 -5.0868 0.0001 6.1332 24.0901 -16.8675 -3.7953 -47.4735 7 Ba XZ -0.0557 -0.1208 0.2548 0.3742 0.0000 -0.4370 -0.3548 -0.8119 -0.1864 0.1680 8 Ba XZ -0.0260 0.1047 -0.2243 -0.4775 0.0000 0.5969 -0.3683 -0.3369 -0.3350 0.0365 9 Ba XZ -0.0144 -0.0035 0.0073 0.0939 0.0000 -0.1128 0.2185 0.2866 -0.9408 0.0674 10 Ba XXX -0.0007 0.0072 0.0027 0.1196 -0.2041 0.1049 0.0003 0.0102 -0.0016 -0.0029 11 Ba XYY -0.0007 0.0072 0.0027 0.1196 0.6124 0.1049 0.0003 0.0102 -0.0016 -0.0029 12 Ba XZZ 0.0028 -0.0289 -0.0107 -0.4786 0.0000 -0.4196 -0.0014 -0.0409 0.0064 0.0115 13 F X -0.9865 -0.0151 -0.0070 -0.0863 0.0000 0.1736 0.0468 0.3194 -0.0005 -0.1305 14 F X -0.0844 -0.0088 0.0035 -0.0328 0.0000 0.1010 0.0151 0.1872 0.0012 -0.1296 15 F X -0.0043 -0.0032 0.0019 -0.0065 0.0000 0.0323 0.0018 0.0548 -0.0040 -0.0367 16 F XZ 0.0252 0.0005 -0.0045 0.0067 0.0000 -0.0046 -0.0017 0.0003 -0.0328 0.0277 17 F XZ 0.0241 -0.0001 -0.0055 0.0125 0.0000 -0.0052 -0.0059 -0.0067 -0.0606 0.0500 18 F XZ 0.0067 -0.0001 -0.0022 0.0056 0.0000 -0.0012 -0.0023 -0.0027 -0.0257 0.0220 Molecular orbitals for symmetry species 3 ORBITAL 1 2 3 4 5 6 7 8 9 10 OCC.NO. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ENERGY -0.5051 0.0105 0.0412 0.0664 0.0672 0.0855 0.1259 0.1583 0.3169 0.3372 1 Ba Y -0.0638 -0.3357 -0.9145 0.3423 0.0000 -0.4227 1.5022 0.9961 0.2188 -2.8862 2 Ba Y 0.2215 36.4532 94.1054 -34.0622 -0.0004 40.2323 -151.5689 -103.4887 -20.7449 259.8754 3 Ba Y -0.1618 -30.0408 -75.1345 27.0333 0.0003 -31.6872 119.3895 81.1454 15.5151 -194.3295 4 Ba Y -0.0276 -4.6770 -12.2693 4.6050 0.0001 -5.6058 22.1088 15.5439 3.6463 -46.1171 5 Ba Y 0.0298 5.8856 13.6664 -4.7045 0.0000 5.4180 -19.6749 -13.2059 -2.5101 31.4297 6 Ba Y 0.0344 5.2383 13.6076 -5.0868 -0.0001 6.1332 -24.0901 -16.8675 -3.7953 47.4735 7 Ba YZ 0.0557 -0.1208 0.2548 0.3742 0.0000 -0.4370 0.3548 -0.8119 -0.1864 -0.1680 8 Ba YZ 0.0260 0.1047 -0.2243 -0.4775 0.0000 0.5969 0.3683 -0.3369 -0.3350 -0.0365 9 Ba YZ 0.0144 -0.0035 0.0073 0.0939 0.0000 -0.1128 -0.2185 0.2866 -0.9408 -0.0674 10 Ba XXY 0.0007 0.0072 0.0027 0.1196 -0.6124 0.1049 -0.0003 0.0102 -0.0016 0.0029 11 Ba YYY 0.0007 0.0072 0.0027 0.1196 0.2041 0.1049 -0.0003 0.0102 -0.0016 0.0029 12 Ba YZZ -0.0028 -0.0289 -0.0107 -0.4786 0.0000 -0.4196 0.0014 -0.0409 0.0064 -0.0115 13 F Y 0.9865 -0.0151 -0.0070 -0.0863 0.0000 0.1736 -0.0468 0.3194 -0.0005 0.1305 14 F Y 0.0844 -0.0088 0.0035 -0.0328 0.0000 0.1010 -0.0151 0.1872 0.0012 0.1296 15 F Y 0.0043 -0.0032 0.0019 -0.0065 0.0000 0.0323 -0.0018 0.0548 -0.0040 0.0367 16 F YZ -0.0252 0.0005 -0.0045 0.0067 0.0000 -0.0046 0.0017 0.0003 -0.0328 -0.0277 17 F YZ -0.0241 -0.0001 -0.0055 0.0125 0.0000 -0.0052 0.0059 -0.0067 -0.0606 -0.0500 18 F YZ -0.0067 -0.0001 -0.0022 0.0056 0.0000 -0.0012 0.0023 -0.0027 -0.0257 -0.0220 Molecular orbitals for symmetry species 4 ORBITAL 1 2 3 4 5 6 7 OCC.NO. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ENERGY 0.0522 0.0719 0.1212 0.3061 0.8269 2.9520 9.1266 1 Ba XY -0.7287 0.1593 0.6465 0.1762 0.2080 -0.0937 0.0616 2 Ba XY 0.6543 -0.1132 0.6799 0.3113 -0.0168 0.0158 -0.0112 3 Ba XY -0.0797 0.0109 -0.3494 0.9338 -0.0651 0.0371 -0.0253 4 Ba XYZ 0.1927 0.9814 -0.0207 -0.0033 0.0668 -0.0344 0.0232 5 F XY 0.0018 -0.0015 -0.0012 -0.0004 -0.5467 -0.7815 -0.3072 6 F XY 0.0068 -0.0054 -0.0069 0.0006 -0.8003 0.3366 0.5297 7 F XY 0.0038 -0.0031 -0.0040 0.0010 -0.3438 0.5372 -0.7938 1 Gross atomic populations per centre and type Ba F S 0.8227 4.0015 X -0.0061 1.9701 Y -0.0061 1.9701 Z 0.1764 1.8638 XX 0.0232 -0.0039 XY 0.0000 0.0000 XZ 0.0331 0.0033 YY 0.0232 -0.0039 YZ 0.0331 0.0033 ZZ 0.0888 0.0083 XXX 0.0001 0.0000 XXY 0.0000 0.0000 XXZ 0.0004 0.0000 XYY 0.0000 0.0000 XYZ 0.0000 0.0000 XZZ -0.0005 0.0000 YYY 0.0001 0.0000 YYZ 0.0004 0.0000 YZZ -0.0005 0.0000 ZZZ -0.0009 0.0000 Total 1.1873 9.8127 Total electronic charge= 11.000000