Input
!
! I-Atom
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=ENERGY
COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
I-Atom
C1
I 53.0 0.00000 0.00000 0.00000
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
I
1 S 1 62590.790670 25.843949 ( 0.009164)
1 S 2 11475.952955 39.006766 ( 0.049361)
1 S 3 3210.558084 51.232331 ( 0.168538)
1 S 4 1102.913353 50.544972 ( 0.370563)
1 S 5 428.293529 27.946177 ( 0.416492)
1 S 6 176.394927 4.496066 ( 0.130334)
2 L 7 5534.210884 -6.060509 ( -0.013253) 255.807056 ( 0.003760)
2 L 8 1095.364763 -6.376765 ( -0.046992) 338.448175 ( 0.037679)
2 L 9 340.438552 -1.908393 ( -0.033785) 362.476583 ( 0.173897)
2 L 10 130.978982 6.905118 ( 0.250242) 264.031800 ( 0.418036)
2 L 11 56.884261 8.785303 ( 0.595117) 94.830192 ( 0.425860)
2 L 12 26.074219 1.979501 ( 0.240706) 8.542020 ( 0.101708)
3 L 13 469.794503 -0.571258 ( -0.007943) -22.257902 ( -0.007139)
3 L 14 125.815188 -1.901010 ( -0.071003) -10.987172 ( -0.018293)
3 L 15 47.182032 -2.290273 ( -0.178503) 13.434090 ( 0.076216)
3 L 16 21.119545 1.060677 ( 0.151064) 26.750423 ( 0.414510)
3 L 17 10.450987 3.046882 ( 0.735491) 13.096702 ( 0.488962)
3 L 18 5.386078 0.695612 ( 0.276059) 1.238373 ( 0.105882)
4 D 19 379.521267 391.230181 ( 0.007284)
4 D 20 121.735648 395.568188 ( 0.053868)
4 D 21 50.505195 326.337107 ( 0.207214)
4 D 22 23.780004 179.816091 ( 0.426627)
4 D 23 12.015318 49.048743 ( 0.384310)
4 D 24 6.190102 3.559660 ( 0.089028)
5 L 25 96.249311 -0.173960 ( -0.007943) -3.067936 ( -0.007139)
5 L 26 25.776430 -0.578898 ( -0.071003) -1.514426 ( -0.018293)
5 L 27 9.666435 -0.697436 ( -0.178503) 1.851699 ( 0.076216)
5 L 28 4.326874 0.322998 ( 0.151064) 3.687167 ( 0.414510)
5 L 29 2.141149 0.927840 ( 0.735491) 1.805195 ( 0.488962)
5 L 30 1.103475 0.211828 ( 0.276059) 0.170692 ( 0.105882)
6 D 31 144.811177 -4.725985 ( -0.000475)
6 D 32 41.923960 -4.055034 ( -0.003567)
6 D 33 6.904558 5.366607 ( 0.110867)
6 D 34 3.441878 5.954674 ( 0.415965)
6 D 35 1.844947 2.221675 ( 0.462167)
6 D 36 1.010135 0.181134 ( 0.108125)
7 L 37 4.510260 0.027957 ( 0.012675) -0.010359 ( -0.001106)
7 L 38 0.137531 0.070314 ( 0.436850) 0.017826 ( 0.149315)
7 L 39 0.234405 0.265144 ( 1.104320) 0.161918 ( 0.696458)
7 L 40 0.407221 -0.117424 ( -0.323200) 0.148860 ( 0.321033)
7 L 41 0.762415 -0.250488 ( -0.430756) -0.165372 ( -0.162848)
7 L 42 1.614182 0.003334 ( 0.003267) -0.161914 ( -0.062431)
TOTAL NUMBER OF SHELLS = 7
TOTAL NUMBER OF BASIS FUNCTIONS = 29
NUMBER OF ELECTRONS = 53
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 27
NUMBER OF OCCUPIED ORBITALS (BETA ) = 26
TOTAL NUMBER OF ATOMS = 1
------------------------------------------------------------------------------
THE OVERLAP MATRIX HAS 1 EIGENVALUES BELOW 1.0E-05.
THE SMALLEST OF THESE IS 2.00198E-07.
THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.
TO OBTAIN SCF CONVERGENCE MAY REQUIRE
MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).
EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.
THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:
0.9625 - I 1 X, SHELL 7, AO 27
0.9625 - I 1 Z, SHELL 7, AO 29
0.9625 - I 1 Y, SHELL 7, AO 28
0.8837 - I 1 XY, SHELL 6, AO 23
0.8837 - I 1 XZ, SHELL 6, AO 24
0.8837 - I 1 XZ, SHELL 4, AO 14
0.8837 - I 1 YZ, SHELL 6, AO 25
0.8837 - I 1 XY, SHELL 4, AO 13
0.8837 - I 1 YZ, SHELL 4, AO 15
0.8154 - I 1 S, SHELL 7, AO 26
0.7011 - I 1 X, SHELL 2, AO 3
0.7011 - I 1 Y, SHELL 2, AO 4
0.7011 - I 1 Z, SHELL 2, AO 5
0.6697 - I 1 S, SHELL 1, AO 1
0.5912 - I 1 X, SHELL 5, AO 17
0.5912 - I 1 Y, SHELL 5, AO 18
0.5912 - I 1 Z, SHELL 5, AO 19
0.4709 - I 1 S, SHELL 2, AO 2
0.4619 - I 1 X, SHELL 3, AO 7
0.4619 - I 1 Y, SHELL 3, AO 8
0.4619 - I 1 Z, SHELL 3, AO 9
0.1775 - I 1 YY, SHELL 6, AO 21
0.1775 - I 1 ZZ, SHELL 6, AO 22
0.1775 - I 1 XX, SHELL 6, AO 20
0.3312E-01 - I 1 S, SHELL 5, AO 16
0.1602E-05 - I 1 YY, SHELL 4, AO 11
0.1602E-05 - I 1 ZZ, SHELL 4, AO 12
0.1602E-05 - I 1 XX, SHELL 4, AO 10
0.3203E-06 - I 1 S, SHELL 3, AO 6
YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
------------------------------------------------------------------------------
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
27 ORBITALS ARE OCCUPIED ( 23 CORE ORBITALS).
24=A 25=A 26=A 27=A 28=A 29=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
26 ORBITALS ARE OCCUPIED ( 23 CORE ORBITALS).
24=A 25=A 26=A 27=A 28=A 29=A
...... END OF INITIAL ORBITAL SELECTION ......
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 80 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF STEP= 15624 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 -6881.265635215 -6881.265635215 473.946081935 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 -6886.262487429 -4.996852215 0.331272864 0.129159104
3 2 -6886.266077612 -0.003590183 0.057405116 0.006318834
4 3 -6886.266083204 -0.000005592 0.000865477 0.000133554
5 4 -6886.266083205 -0.000000001 0.000024078 0.000001818
6 5 -6886.266083205 0.000000000 0.000000472 0.000000114
7 6 -6886.266083206 0.000000000 0.000005076 0.000000039
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -6886.2660832056 AFTER 7 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1175.6452 -174.9580 -167.7978 -167.7978 -167.7909
A A A A A
1 I 1 S 1.000860 -0.433168 0.000000 0.000000 0.000000
2 I 1 S -0.002728 1.009345 0.000000 0.000000 0.000000
3 I 1 X 0.000000 0.000000 1.000915 0.030433 0.104659
4 I 1 Y 0.000000 0.000000 0.007157 0.946354 -0.343610
5 I 1 Z 0.000000 0.000000 -0.108762 0.342345 0.940544
6 I 1 S 0.670358 12.089925 0.000000 0.000000 0.000000
7 I 1 X 0.000000 0.000000 -0.016043 -0.000488 -0.001670
8 I 1 Y 0.000000 0.000000 -0.000115 -0.015168 0.005483
9 I 1 Z 0.000000 0.000000 0.001743 -0.005487 -0.015008
10 I 1 XX -0.298050 -5.318342 0.000000 0.000000 0.000000
11 I 1 YY -0.298050 -5.318342 0.000000 0.000000 0.000000
12 I 1 ZZ -0.298049 -5.318342 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 I 1 S -0.006296 -0.264646 0.000000 0.000000 0.000000
17 I 1 X 0.000000 0.000000 0.010261 0.000312 0.001071
18 I 1 Y 0.000000 0.000000 0.000073 0.009701 -0.003516
19 I 1 Z 0.000000 0.000000 -0.001115 0.003509 0.009623
20 I 1 XX 0.002147 0.088325 0.000000 0.000000 0.000000
21 I 1 YY 0.002147 0.088327 0.000000 0.000000 0.000000
22 I 1 ZZ 0.002147 0.088337 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 -0.000001 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000002 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 -0.000005 0.000000 0.000000 0.000000
26 I 1 S -0.000305 -0.012276 0.000000 0.000000 0.000000
27 I 1 X 0.000000 0.000000 -0.001410 -0.000043 -0.000147
28 I 1 Y 0.000000 0.000000 -0.000010 -0.001334 0.000484
29 I 1 Z 0.000000 0.000000 0.000153 -0.000482 -0.001325
6 7 8 9 10
-33.8407 -31.6787 -31.6787 -31.6707 -22.3715
A A A A A
1 I 1 S -0.225988 0.000000 0.000000 0.000000 -0.000073
2 I 1 S 0.632394 0.000000 0.000000 0.000000 0.000207
3 I 1 X 0.000000 -0.017254 -0.540529 -0.056507 0.000000
4 I 1 Y 0.000000 -0.511093 -0.003092 0.185521 0.000000
5 I 1 Z 0.000000 -0.184798 0.059018 -0.507818 0.000000
6 I 1 S 8.646319 0.000000 0.000000 0.000000 0.002419
7 I 1 X 0.000000 0.034497 1.080720 0.112950 0.000000
8 I 1 Y 0.000000 1.021867 0.006181 -0.370830 0.000000
9 I 1 Z 0.000000 0.369481 -0.117999 1.015053 0.000000
10 I 1 XX -4.229078 0.000000 0.000000 0.000000 -0.472585
11 I 1 YY -4.229119 0.000000 0.000000 0.000000 -0.318147
12 I 1 ZZ -4.229407 0.000000 0.000000 0.000000 0.787075
13 I 1 XY 0.000016 0.000000 0.000000 0.000000 -0.059871
14 I 1 XZ -0.000043 0.000000 0.000000 0.000000 0.163882
15 I 1 YZ 0.000140 0.000000 0.000000 0.000000 -0.538046
16 I 1 S -0.826789 0.000000 0.000000 0.000000 -0.000120
17 I 1 X 0.000000 0.002839 0.088943 0.009383 0.000000
18 I 1 Y 0.000000 0.084100 0.000509 -0.030806 0.000000
19 I 1 Z 0.000000 0.030408 -0.009711 0.084323 0.000000
20 I 1 XX 0.255520 0.000000 0.000000 0.000000 -0.033360
21 I 1 YY 0.255518 0.000000 0.000000 0.000000 -0.022404
22 I 1 ZZ 0.255504 0.000000 0.000000 0.000000 0.056000
23 I 1 XY 0.000001 0.000000 0.000000 0.000000 -0.004247
24 I 1 XZ -0.000002 0.000000 0.000000 0.000000 0.011626
25 I 1 YZ 0.000007 0.000000 0.000000 0.000000 -0.038169
26 I 1 S -0.032132 0.000000 0.000000 0.000000 0.000034
27 I 1 X 0.000000 -0.000239 -0.007479 -0.000788 0.000000
28 I 1 Y 0.000000 -0.007072 -0.000043 0.002586 0.000000
29 I 1 Z 0.000000 -0.002557 0.000817 -0.007077 0.000000
11 12 13 14 15
-22.3703 -22.3703 -22.3667 -22.3667 -5.7693
A A A A A
1 I 1 S 0.000000 0.000000 0.000000 0.000000 -0.100957
2 I 1 S 0.000000 0.000000 0.000000 0.000000 0.292431
3 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 I 1 S 0.000000 0.000000 0.000000 0.000000 4.033791
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 I 1 XX 0.002306 0.174463 0.834354 0.024320 -2.015684
11 I 1 YY -0.541209 -0.013393 -0.744724 0.034862 -2.015842
12 I 1 ZZ 0.538902 -0.161070 -0.089630 -0.059182 -2.016968
13 I 1 XY 0.090802 -0.328342 0.008033 0.910867 0.000061
14 I 1 XZ 0.046587 0.894853 -0.104271 0.329643 -0.000167
15 I 1 YZ 0.741632 0.055139 -0.315054 -0.086650 0.000548
16 I 1 S 0.000000 0.000000 0.000000 0.000000 -0.328216
17 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
20 I 1 XX 0.000164 0.012371 0.059079 0.001722 0.600276
21 I 1 YY -0.038375 -0.000950 -0.052732 0.002468 0.600624
22 I 1 ZZ 0.038212 -0.011421 -0.006347 -0.004191 0.603118
23 I 1 XY 0.006438 -0.023282 0.000569 0.064497 -0.000135
24 I 1 XZ 0.003303 0.063451 -0.007383 0.023341 0.000370
25 I 1 YZ 0.052587 0.003910 -0.022308 -0.006136 -0.001214
26 I 1 S 0.000000 0.000000 0.000000 0.000000 -0.008057
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18 19 20
-4.3257 -4.3257 -4.2890 -1.5414 -1.5381
A A A A A
1 I 1 S 0.000000 0.000000 0.000000 0.000309 0.000000
2 I 1 S 0.000000 0.000000 0.000000 -0.000912 0.000000
3 I 1 X 0.321050 -0.051366 0.033942 0.000000 0.000000
4 I 1 Y 0.060025 0.301357 -0.111437 0.000000 0.000000
5 I 1 Z -0.013796 0.115811 0.305030 0.000000 0.000000
6 I 1 S 0.000000 0.000000 0.000000 -0.014773 0.000000
7 I 1 X -0.928423 0.148542 -0.098113 0.000000 0.000000
8 I 1 Y -0.173581 -0.871473 0.322118 0.000000 0.000000
9 I 1 Z 0.039896 -0.334905 -0.881716 0.000000 0.000000
10 I 1 XX 0.000000 0.000000 0.000000 0.214057 -0.075857
11 I 1 YY 0.000000 0.000000 0.000000 0.146380 0.038489
12 I 1 ZZ 0.000000 0.000000 0.000000 -0.337943 0.037368
13 I 1 XY 0.000000 0.000000 0.000000 0.026236 0.137019
14 I 1 XZ 0.000000 0.000000 0.000000 -0.071815 -0.391181
15 I 1 YZ 0.000000 0.000000 0.000000 0.235779 -0.068707
16 I 1 S 0.000000 0.000000 0.000000 -0.002915 0.000000
17 I 1 X 1.207062 -0.193122 0.127444 0.000000 0.000000
18 I 1 Y 0.225676 1.133020 -0.418417 0.000000 0.000000
19 I 1 Z -0.051870 0.435417 1.145310 0.000000 0.000000
20 I 1 XX 0.000000 0.000000 0.000000 -0.513099 0.188608
21 I 1 YY 0.000000 0.000000 0.000000 -0.344841 -0.095697
22 I 1 ZZ 0.000000 0.000000 0.000000 0.859288 -0.092910
23 I 1 XY 0.000000 0.000000 0.000000 -0.065229 -0.340681
24 I 1 XZ 0.000000 0.000000 0.000000 0.178548 0.972623
25 I 1 YZ 0.000000 0.000000 0.000000 -0.586196 0.170833
26 I 1 S 0.000000 0.000000 0.000000 -0.002807 0.000000
27 I 1 X 0.131398 -0.021023 0.014666 0.000000 0.000000
28 I 1 Y 0.024567 0.123338 -0.048150 0.000000 0.000000
29 I 1 Z -0.005646 0.047399 0.131797 0.000000 0.000000
21 22 23 24 25
-1.5381 -1.5282 -1.5282 -0.4862 -0.2362
A A A A A
1 I 1 S 0.000000 0.000000 0.000000 -0.029794 0.000000
2 I 1 S 0.000000 0.000000 0.000000 0.087021 0.000000
3 I 1 X 0.000000 0.000000 0.000000 0.000000 -0.099661
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 -0.001978
5 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.010367
6 I 1 S 0.000000 0.000000 0.000000 1.239124 0.000000
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.296532
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.005885
9 I 1 Z 0.000000 0.000000 0.000000 0.000000 -0.030847
10 I 1 XX 0.009533 -0.011548 -0.365484 -0.624491 0.000000
11 I 1 YY 0.234077 -0.014474 0.326282 -0.624318 0.000000
12 I 1 ZZ -0.243610 0.026022 0.039201 -0.623083 0.000000
13 I 1 XY -0.059232 -0.399037 -0.002543 -0.000067 0.000000
14 I 1 XZ 0.033809 -0.144297 0.046032 0.000183 0.000000
15 I 1 YZ -0.318541 0.038297 0.137924 -0.000601 0.000000
16 I 1 S 0.000000 0.000000 0.000000 -0.014252 0.000000
17 I 1 X 0.000000 0.000000 0.000000 0.000000 -0.413414
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 -0.008205
19 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.043005
20 I 1 XX -0.023702 0.028718 0.908918 0.154684 0.000000
21 I 1 YY -0.582003 0.035996 -0.811428 0.154268 0.000000
22 I 1 ZZ 0.605705 -0.064714 -0.097489 0.151292 0.000000
23 I 1 XY 0.147274 0.992361 0.006325 0.000161 0.000000
24 I 1 XZ -0.084062 0.358850 -0.114476 -0.000441 0.000000
25 I 1 YZ 0.792011 -0.095240 -0.343003 0.001449 0.000000
26 I 1 S 0.000000 0.000000 0.000000 -1.043284 0.000000
27 I 1 X 0.000000 0.000000 0.000000 0.000000 1.004834
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.019943
29 I 1 Z 0.000000 0.000000 0.000000 0.000000 -0.104527
26 27 28 29
-0.2362 -0.1110 11.5243 851.4179
A A A A
1 I 1 S 0.000000 0.000000 -0.252923 -0.421694
2 I 1 S 0.000000 0.000000 0.767851 0.149283
3 I 1 X -0.001690 -0.010671 0.000000 0.000000
4 I 1 Y -0.094180 0.035033 0.000000 0.000000
5 I 1 Z -0.034219 -0.095895 0.000000 0.000000
6 I 1 S 0.000000 0.000000 13.5344051766.776402
7 I 1 X 0.005030 0.031721 0.000000 0.000000
8 I 1 Y 0.280225 -0.104143 0.000000 0.000000
9 I 1 Z 0.101815 0.285066 0.000000 0.000000
10 I 1 XX 0.000000 0.000000 -6.994181-790.114616
11 I 1 YY 0.000000 0.000000 -6.994229-790.114616
12 I 1 ZZ 0.000000 0.000000 -6.994575-790.114616
13 I 1 XY 0.000000 0.000000 0.000019 0.000000
14 I 1 XZ 0.000000 0.000000 -0.000051 0.000000
15 I 1 YZ 0.000000 0.000000 0.000169 0.000000
16 I 1 S 0.000000 0.000000 5.399968 -0.414713
17 I 1 X -0.007012 -0.044135 0.000000 0.000000
18 I 1 Y -0.390679 0.144900 0.000000 0.000000
19 I 1 Z -0.141947 -0.396626 0.000000 0.000000
20 I 1 XX 0.000000 0.000000 -2.000324 0.212788
21 I 1 YY 0.000000 0.000000 -2.000213 0.212788
22 I 1 ZZ 0.000000 0.000000 -1.999419 0.212788
23 I 1 XY 0.000000 0.000000 -0.000043 0.000000
24 I 1 XZ 0.000000 0.000000 0.000118 0.000000
25 I 1 YZ 0.000000 0.000000 -0.000386 0.000000
26 I 1 S 0.000000 0.000000 0.369042 -0.023924
27 I 1 X 0.017043 0.104936 0.000000 0.000000
28 I 1 Y 0.949575 -0.344518 0.000000 0.000000
29 I 1 Z 0.345012 0.943031 0.000000 0.000000
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.11 , TOTAL = 6.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 6.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -9527.5038663328
TWO ELECTRON ENERGY = 2641.2377831271
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -6886.2660832056
ELECTRON-ELECTRON POTENTIAL ENERGY = 2641.2377831271
NUCLEUS-ELECTRON POTENTIAL ENERGY = -16555.0443163202
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -13913.8065331931
TOTAL KINETIC ENERGY = 7027.5404499875
VIRIAL RATIO (V/T) = 1.9798970397
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000 2.000000 2.000000
26 27
2.000000 1.000000
1 2.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 I 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 I 1 S 2.00036 1.99600
2 I 1 S 1.91710 1.93297
3 I 1 X 2.00000 1.99999
4 I 1 Y 2.00003 1.99993
5 I 1 Z 2.00023 1.99948
6 I 1 S 0.05636 0.68363
7 I 1 X 1.99995 1.99987
8 I 1 Y 1.99943 1.99859
9 I 1 Z 1.99575 1.98941
10 I 1 XX 1.84480 1.71595
11 I 1 YY 1.84474 1.71594
12 I 1 ZZ 1.84430 1.71585
13 I 1 XY 2.00000 2.00000
14 I 1 XZ 2.00000 2.00000
15 I 1 YZ 2.00000 2.00000
16 I 1 S 0.63857 0.66927
17 I 1 X 1.99955 1.99946
18 I 1 Y 1.99519 1.99417
19 I 1 Z 1.96399 1.95630
20 I 1 XX 1.95352 1.85817
21 I 1 YY 1.95377 1.85826
22 I 1 ZZ 1.95559 1.85889
23 I 1 XY 2.00000 2.00000
24 I 1 XZ 2.00000 2.00000
25 I 1 YZ 2.00000 2.00000
26 I 1 S 1.99090 1.99507
27 I 1 X 1.98969 1.98987
28 I 1 Y 1.88886 1.89084
29 I 1 Z 1.16731 1.18210
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 53.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 I 53.000000 0.000000 53.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 I 1.000 0.000 1.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 I 53.0 0.0000000
Die beiden ungepaarten Spins sind nicht in s-AO's