| Startseite |
!
! H2-Molekuel, R=0.7341768A
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE
COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3 DIFFS=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel, CI
DNH 2
H
H 1 rHH
rHH=0.70
$END
Output
BASIS OPTIONS
-------------
GBASIS=N311 IGAUSS= 6 POLAR=POPN311
NDFUNC= 0 DIFFSP= F
NPFUNC= 3 DIFFS= T
SPLIT3= 4.00000000 1.00000000 0.25000000
RUN TITLE
---------
H2-Molekuel, CI
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7000000
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.247 IYY= 0.247 IZZ= 0.000
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 0.6614040957
H 1.0 0.0000000000 0.0000000000 -0.6614040957
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7000000 *
2 H 0.7000000 * 0.0000000
* ... LESS THAN 3.000
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
H
8 S 1 33.865000 0.255069 ( 0.025494)
8 S 2 5.094790 0.460109 ( 0.190373)
8 S 3 1.158790 0.678321 ( 0.852161)
9 S 4 0.325840 0.307371 ( 1.000000)
10 S 5 0.102741 0.129336 ( 1.000000)
11 S 6 0.036000 0.058903 ( 1.000000)
12 P 7 3.000000 5.627839 ( 1.000000)
13 P 8 0.750000 0.994871 ( 1.000000)
14 P 9 0.187500 0.175870 ( 1.000000)
TOTAL NUMBER OF SHELLS = 14
TOTAL NUMBER OF BASIS FUNCTIONS = 26
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 0.7559674989
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =ZMT
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 5000000 TIMLIM= 60000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=NXTVAL
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 1 2
THE DETERMINANT OF THE G MATRIX IS 10**( 0)
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 7 AU = 0 B3U = 3 B3G = 3 B1G = 0
B1U = 7 B2U = 3 B2G = 3
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.39 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.39 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 20 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 10 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3500000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3500000000
H 1.0 0.0000000000 0.0000000000 -0.3500000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.16 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.16 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 5064 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=AG 2=B1U 3=AG 4=AG 5=AG 6=AG 7=AG
8=AG 9=B3U 10=B3U 11=B3U
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34498 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 5
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 32
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 124
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 347
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1146
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 3562
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8992
2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.06 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 0.7559674989
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 25 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 12693 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -1.123133506 -1.123133506 0.036062772 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -1.131709785 -0.008576279 0.009575354 0.009778088
3 2 0 -1.132139474 -0.000429689 0.003206869 0.001937635
4 3 0 -1.132166182 -0.000026707 0.000042173 0.000129053
5 4 0 -1.132166208 -0.000000026 0.000010214 0.000019015
6 5 0 -1.132166209 -0.000000001 0.000000416 0.000000583
7 6 0 -1.132166209 0.000000000 0.000000068 0.000000116
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1321662091 AFTER 7 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-0.6073 0.0692 0.0727 0.2298 0.3621
AG B1U AG B1U B2U
1 H 1 S 0.192983 0.023701 -0.052546 0.042836 0.000000
2 H 1 S 0.277958 -0.155837 0.024878 0.649169 0.000000
3 H 1 S 0.132392 -1.784566 -0.535945 6.250606 0.000000
4 H 1 S -0.003327 5.108848 0.838700 -4.638008 0.000000
5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.016982
7 H 1 Z -0.005198 0.001117 0.000018 0.001290 0.000000
8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 1 Y 0.000000 0.000000 0.000000 0.000000 -0.049720
10 H 1 Z -0.016169 0.006536 0.011931 0.015811 0.000000
11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.544031
13 H 1 Z -0.015296 0.311622 -0.007897 -0.811572 0.000000
14 H 2 S 0.192983 -0.023701 -0.052546 -0.042836 0.000000
15 H 2 S 0.277958 0.155837 0.024878 -0.649169 0.000000
16 H 2 S 0.132392 1.784566 -0.535945 -6.250606 0.000000
17 H 2 S -0.003327 -5.108848 0.838700 4.638008 0.000000
18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.016982
20 H 2 Z 0.005198 0.001117 -0.000018 0.001290 0.000000
21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.049720
23 H 2 Z 0.016169 0.006536 -0.011931 0.015811 0.000000
24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.544031
26 H 2 Z 0.015296 0.311622 0.007897 -0.811572 0.000000
6 7 8 9 10
0.3621 0.4414 0.5675 0.5921 0.5921
B3U AG B1U B3G B2G
1 H 1 S 0.000000 -0.066515 -0.150497 0.000000 0.000000
2 H 1 S 0.000000 -0.670704 1.168611 0.000000 0.000000
3 H 1 S 0.000000 1.384597 9.858754 0.000000 0.000000
4 H 1 S 0.000000 -0.656173 -3.709745 0.000000 0.000000
5 H 1 X 0.016982 0.000000 0.000000 0.000000 0.016738
6 H 1 Y 0.000000 0.000000 0.000000 0.016738 0.000000
7 H 1 Z 0.000000 0.013170 -0.005477 0.000000 0.000000
8 H 1 X -0.049720 0.000000 0.000000 0.000000 -0.109849
9 H 1 Y 0.000000 0.000000 0.000000 -0.109849 0.000000
10 H 1 Z 0.000000 -0.030055 -0.053462 0.000000 0.000000
11 H 1 X 0.544031 0.000000 0.000000 0.000000 1.903133
12 H 1 Y 0.000000 0.000000 0.000000 1.903133 0.000000
13 H 1 Z 0.000000 0.366356 -2.425559 0.000000 0.000000
14 H 2 S 0.000000 -0.066515 0.150497 0.000000 0.000000
15 H 2 S 0.000000 -0.670704 -1.168611 0.000000 0.000000
16 H 2 S 0.000000 1.384597 -9.858754 0.000000 0.000000
17 H 2 S 0.000000 -0.656173 3.709745 0.000000 0.000000
18 H 2 X 0.016982 0.000000 0.000000 0.000000 -0.016738
19 H 2 Y 0.000000 0.000000 0.000000 -0.016738 0.000000
20 H 2 Z 0.000000 -0.013170 -0.005477 0.000000 0.000000
21 H 2 X -0.049720 0.000000 0.000000 0.000000 0.109849
22 H 2 Y 0.000000 0.000000 0.000000 0.109849 0.000000
23 H 2 Z 0.000000 0.030055 -0.053462 0.000000 0.000000
24 H 2 X 0.544031 0.000000 0.000000 0.000000 -1.903133
25 H 2 Y 0.000000 0.000000 0.000000 -1.903133 0.000000
26 H 2 Z 0.000000 -0.366356 -2.425559 0.000000 0.000000
11 12 13 14 15
0.6217 1.1978 1.7697 1.7697 2.0028
AG B1U B2U B3U AG
1 H 1 S -0.024770 0.093284 0.000000 0.000000 -0.399765
2 H 1 S 0.921589 5.692061 0.000000 0.000000 0.765279
3 H 1 S -0.594496 9.400430 0.000000 0.000000 -0.648924
4 H 1 S 0.122367 -2.328923 0.000000 0.000000 0.250093
5 H 1 X 0.000000 0.000000 0.000000 -0.055220 0.000000
6 H 1 Y 0.000000 0.000000 -0.055220 0.000000 0.000000
7 H 1 Z 0.015482 0.013805 0.000000 0.000000 -0.052783
8 H 1 X 0.000000 0.000000 0.000000 0.753706 0.000000
9 H 1 Y 0.000000 0.000000 0.753706 0.000000 0.000000
10 H 1 Z -0.060676 -0.285947 0.000000 0.000000 0.669562
11 H 1 X 0.000000 0.000000 0.000000 -0.376538 0.000000
12 H 1 Y 0.000000 0.000000 -0.376538 0.000000 0.000000
13 H 1 Z 1.496782 -3.818258 0.000000 0.000000 -0.457177
14 H 2 S -0.024770 -0.093284 0.000000 0.000000 -0.399765
15 H 2 S 0.921589 -5.692061 0.000000 0.000000 0.765279
16 H 2 S -0.594496 -9.400430 0.000000 0.000000 -0.648924
17 H 2 S 0.122367 2.328923 0.000000 0.000000 0.250093
18 H 2 X 0.000000 0.000000 0.000000 -0.055220 0.000000
19 H 2 Y 0.000000 0.000000 -0.055220 0.000000 0.000000
20 H 2 Z -0.015482 0.013805 0.000000 0.000000 0.052783
21 H 2 X 0.000000 0.000000 0.000000 0.753706 0.000000
22 H 2 Y 0.000000 0.000000 0.753706 0.000000 0.000000
23 H 2 Z 0.060676 -0.285947 0.000000 0.000000 -0.669562
24 H 2 X 0.000000 0.000000 0.000000 -0.376538 0.000000
25 H 2 Y 0.000000 0.000000 -0.376538 0.000000 0.000000
26 H 2 Z -1.496782 -3.818258 0.000000 0.000000 0.457177
16 17 18 19 20
2.4168 2.4168 2.5122 2.9908 4.0139
B3G B2G B1U AG B1U
1 H 1 S 0.000000 0.000000 -0.374269 -1.143003 -1.393561
2 H 1 S 0.000000 0.000000 7.776658 1.315057 0.140619
3 H 1 S 0.000000 0.000000 3.363222 -0.664032 3.271721
4 H 1 S 0.000000 0.000000 -0.411645 0.182915 -0.963869
5 H 1 X 0.000000 -0.074185 0.000000 0.000000 0.000000
6 H 1 Y -0.074185 0.000000 0.000000 0.000000 0.000000
7 H 1 Z 0.000000 0.000000 0.067777 0.076049 -0.068000
8 H 1 X 0.000000 1.229673 0.000000 0.000000 0.000000
9 H 1 Y 1.229673 0.000000 0.000000 0.000000 0.000000
10 H 1 Z 0.000000 0.000000 -2.156150 -0.632755 1.678747
11 H 1 X 0.000000 -0.905160 0.000000 0.000000 0.000000
12 H 1 Y -0.905160 0.000000 0.000000 0.000000 0.000000
13 H 1 Z 0.000000 0.000000 -2.258529 0.550855 -1.130071
14 H 2 S 0.000000 0.000000 0.374269 -1.143003 1.393561
15 H 2 S 0.000000 0.000000 -7.776658 1.315057 -0.140619
16 H 2 S 0.000000 0.000000 -3.363222 -0.664032 -3.271721
17 H 2 S 0.000000 0.000000 0.411645 0.182915 0.963869
18 H 2 X 0.000000 0.074185 0.000000 0.000000 0.000000
19 H 2 Y 0.074185 0.000000 0.000000 0.000000 0.000000
20 H 2 Z 0.000000 0.000000 0.067777 -0.076049 -0.068000
21 H 2 X 0.000000 -1.229673 0.000000 0.000000 0.000000
22 H 2 Y -1.229673 0.000000 0.000000 0.000000 0.000000
23 H 2 Z 0.000000 0.000000 -2.156150 0.632755 1.678747
24 H 2 X 0.000000 0.905160 0.000000 0.000000 0.000000
25 H 2 Y 0.905160 0.000000 0.000000 0.000000 0.000000
26 H 2 Z 0.000000 0.000000 -2.258529 -0.550855 -1.130071
21 22 23 24 25
7.5405 8.3975 8.3975 8.8725 8.8725
AG B2U B3U B2G B3G
1 H 1 S -0.080983 0.000000 0.000000 0.000000 0.000000
2 H 1 S 0.023790 0.000000 0.000000 0.000000 0.000000
3 H 1 S 0.081970 0.000000 0.000000 0.000000 0.000000
4 H 1 S -0.051055 0.000000 0.000000 0.000000 0.000000
5 H 1 X 0.000000 0.000000 0.892381 0.904738 0.000000
6 H 1 Y 0.000000 0.892381 0.000000 0.000000 0.904738
7 H 1 Z 0.848699 0.000000 0.000000 0.000000 0.000000
8 H 1 X 0.000000 0.000000 -0.536568 -0.736265 0.000000
9 H 1 Y 0.000000 -0.536568 0.000000 0.000000 -0.736265
10 H 1 Z -0.666730 0.000000 0.000000 0.000000 0.000000
11 H 1 X 0.000000 0.000000 0.158633 0.380447 0.000000
12 H 1 Y 0.000000 0.158633 0.000000 0.000000 0.380447
13 H 1 Z 0.338662 0.000000 0.000000 0.000000 0.000000
14 H 2 S -0.080983 0.000000 0.000000 0.000000 0.000000
15 H 2 S 0.023790 0.000000 0.000000 0.000000 0.000000
16 H 2 S 0.081970 0.000000 0.000000 0.000000 0.000000
17 H 2 S -0.051055 0.000000 0.000000 0.000000 0.000000
18 H 2 X 0.000000 0.000000 0.892381 -0.904738 0.000000
19 H 2 Y 0.000000 0.892381 0.000000 0.000000 -0.904738
20 H 2 Z -0.848699 0.000000 0.000000 0.000000 0.000000
21 H 2 X 0.000000 0.000000 -0.536568 0.736265 0.000000
22 H 2 Y 0.000000 -0.536568 0.000000 0.000000 0.736265
23 H 2 Z 0.666730 0.000000 0.000000 0.000000 0.000000
24 H 2 X 0.000000 0.000000 0.158633 -0.380447 0.000000
25 H 2 Y 0.000000 0.158633 0.000000 0.000000 -0.380447
26 H 2 Z -0.338662 0.000000 0.000000 0.000000 0.000000
26
10.5649
B1U
1 H 1 S 0.061120
2 H 1 S 1.651934
3 H 1 S -0.147694
4 H 1 S 0.153066
5 H 1 X 0.000000
6 H 1 Y 0.000000
7 H 1 Z 1.024511
8 H 1 X 0.000000
9 H 1 Y 0.000000
10 H 1 Z -1.098193
11 H 1 X 0.000000
12 H 1 Y 0.000000
13 H 1 Z -0.163955
14 H 2 S -0.061120
15 H 2 S -1.651934
16 H 2 S 0.147694
17 H 2 S -0.153066
18 H 2 X 0.000000
19 H 2 Y 0.000000
20 H 2 Z 1.024511
21 H 2 X 0.000000
22 H 2 Y 0.000000
23 H 2 Z -1.098193
24 H 2 X 0.000000
25 H 2 Y 0.000000
26 H 2 Z -0.163955
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5616509374
TWO ELECTRON ENERGY = 0.6735172293
NUCLEAR REPULSION ENERGY = 0.7559674989
------------------
TOTAL ENERGY = -1.1321662091
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6735172293
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7291185421
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7559674989
------------------
TOTAL POTENTIAL ENERGY = -2.2996338138
TOTAL KINETIC ENERGY = 1.1674676047
VIRIAL RATIO (V/T) = 1.9697624196
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -1.2146165123
BARE H ENERGY= -2.5616509374
ELECTRONIC ENERGY = -1.8881337248
KINETIC ENERGY= 1.1674676047
N-N REPULSION= 0.7559674989
TOTAL ENERGY= -1.1321662259
SIGMA PART(1+2)= -1.8881337248
(K,V1,2)= 1.1674676047 -3.7291185421 0.6735172125
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -1.1321662259 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.000000
2 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.26266 0.24921
2 H 1 S 0.51051 0.42366
3 H 1 S 0.21160 0.22636
4 H 1 S -0.00351 0.04761
5 H 1 X 0.00000 0.00000
6 H 1 Y 0.00000 0.00000
7 H 1 Z 0.00108 0.00180
8 H 1 X 0.00000 0.00000
9 H 1 Y 0.00000 0.00000
10 H 1 Z 0.00879 0.02027
11 H 1 X 0.00000 0.00000
12 H 1 Y 0.00000 0.00000
13 H 1 Z 0.00887 0.03109
14 H 2 S 0.26266 0.24921
15 H 2 S 0.51051 0.42366
16 H 2 S 0.21160 0.22636
17 H 2 S -0.00351 0.04761
18 H 2 X 0.00000 0.00000
19 H 2 Y 0.00000 0.00000
20 H 2 Z 0.00108 0.00180
21 H 2 X 0.00000 0.00000
22 H 2 Y 0.00000 0.00000
23 H 2 Z 0.00879 0.02027
24 H 2 X 0.00000 0.00000
25 H 2 Y 0.00000 0.00000
26 H 2 Z 0.00887 0.03109
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.5681896
2 0.4318104 0.5681896
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 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
1 2 0.700 1.000
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 1.000 0.000
2 H 1.000 1.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
----------------------
GRADIENT OF THE ENERGY
----------------------
SCHWARZ SCREENING SKIPPED 0 BLOCKS, COMPUTED 2415 BLOCKS
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
NSERCH= 0 ENERGY= -1.1321662
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 -0.0288611
2 H 1.0 0.0000000 0.0000000 0.0288611
MAXIMUM GRADIENT = 0.0288611 RMS GRADIENT = 0.0166630
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.122444
RADIUS OF STEP TAKEN= 0.12244 CURRENT TRUST RADIUS= 0.30000
1NSERCH= 1
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3958166135
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3958166135
H 1.0 0.0000000000 0.0000000000 -0.3958166135
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7916332
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7916332 *
2 H 0.7916332 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.06 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8992
2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -1.129489829 -1.129489829 0.009944136 0.028552505
2 1 0 -1.130931047 -0.001441217 0.001852701 0.002627977
3 2 0 -1.130963936 -0.000032889 0.000474574 0.000376236
4 3 0 -1.130964389 -0.000000454 0.000093063 0.000090542
5 4 0 -1.130964410 -0.000000021 0.000005887 0.000005369
6 5 0 -1.130964410 0.000000000 0.000001620 0.000000978
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1309644102 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
NSERCH= 1 ENERGY= -1.1309644
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 0.0364953
2 H 1.0 0.0000000 0.0000000 -0.0364953
MAXIMUM GRADIENT = 0.0364953 RMS GRADIENT = 0.0210706
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0012017989
PREDICTED ENERGY CHANGE WAS -0.0024988226 RATIO= -0.481
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.068373
TRIM/QA LAMBDA FOR NON-TS MODES = -0.08817342
TRIM/QA STEP HAS LENGTH = 0.061222
RADIUS OF STEP TAKEN= 0.06122 CURRENT TRUST RADIUS= 0.06122
1NSERCH= 2
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3729083068
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3729083068
H 1.0 0.0000000000 0.0000000000 -0.3729083068
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7458166
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7458166 *
2 H 0.7458166 * 0.0000000
* ... LESS THAN 3.000
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -1.132621084 -1.132621084 0.004442628 0.013343088
2 1 0 -1.132962285 -0.000341201 0.000755547 0.001530270
3 2 0 -1.132970108 -0.000007823 0.000167315 0.000121965
4 3 0 -1.132970158 -0.000000049 0.000033177 0.000024977
5 4 0 -1.132970159 -0.000000002 0.000001025 0.000001036
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1329701594 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
NSERCH= 2 ENERGY= -1.1329702
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 0.0084945
2 H 1.0 0.0000000 0.0000000 -0.0084945
MAXIMUM GRADIENT = 0.0084945 RMS GRADIENT = 0.0049043
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0020057492
PREDICTED ENERGY CHANGE WAS -0.0017451383 RATIO= 1.149
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.018573
RADIUS OF STEP TAKEN= 0.01857 CURRENT TRUST RADIUS= 0.08658
1NSERCH= 3
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3659586452
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3659586452
H 1.0 0.0000000000 0.0000000000 -0.3659586452
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7319173
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7319173 *
2 H 0.7319173 * 0.0000000
* ... LESS THAN 3.000
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -1.133026414 -1.133026414 0.001460113 0.004234843
2 1 0 -1.133060300 -0.000033886 0.000230375 0.000461232
3 2 0 -1.133061052 -0.000000752 0.000055628 0.000042035
4 3 0 -1.133061058 -0.000000006 0.000011244 0.000008994
5 4 0 -1.133061058 0.000000000 0.000000380 0.000000384
6 5 0 -1.133061058 0.000000000 0.000000088 0.000000062
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1330610579 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
NSERCH= 3 ENERGY= -1.1330611
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 -0.0017219
2 H 1.0 0.0000000 0.0000000 0.0017219
MAXIMUM GRADIENT = 0.0017219 RMS GRADIENT = 0.0009941
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000908985
PREDICTED ENERGY CHANGE WAS -0.0001115585 RATIO= 0.815
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.003130
RADIUS OF STEP TAKEN= 0.00313 CURRENT TRUST RADIUS= 0.05000
1NSERCH= 4
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3671299273
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3671299273
H 1.0 0.0000000000 0.0000000000 -0.3671299273
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7342599
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7342599 *
2 H 0.7342599 * 0.0000000
* ... LESS THAN 3.000
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -1.133063722 -1.133063722 0.000251056 0.000721963
2 1 0 -1.133064698 -0.000000976 0.000039570 0.000076398
3 2 0 -1.133064719 -0.000000022 0.000009770 0.000007492
4 3 0 -1.133064720 0.000000000 0.000001983 0.000001630
5 4 0 -1.133064720 0.000000000 0.000000073 0.000000073
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1330647195 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
NSERCH= 4 ENERGY= -1.1330647
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 0.0000632
2 H 1.0 0.0000000 0.0000000 -0.0000632
MAXIMUM GRADIENT = 0.0000632 RMS GRADIENT = 0.0000365
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000036617
PREDICTED ENERGY CHANGE WAS -0.0000038111 RATIO= 0.961
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.000111
RADIUS OF STEP TAKEN= 0.00011 CURRENT TRUST RADIUS= 0.05000
1NSERCH= 5
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3670884889
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3670884889
H 1.0 0.0000000000 0.0000000000 -0.3670884889
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7341770
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7341770 *
2 H 0.7341770 * 0.0000000
* ... LESS THAN 3.000
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -1.133064723 -1.133064723 0.000008850 0.000025492
2 1 0 -1.133064725 -0.000000001 0.000001399 0.000002709
3 2 0 -1.133064725 0.000000000 0.000000343 0.000000263
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1330647245 AFTER 3 ITERATIONS
...... END OF RHF CALCULATION ......
NSERCH= 5 ENERGY= -1.1330647
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 0.0000004
2 H 1.0 0.0000000 0.0000000 -0.0000004
MAXIMUM GRADIENT = 0.0000004 RMS GRADIENT = 0.0000002
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
H2-Molekuel, CI
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3670884889
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3670884889
H 1.0 0.0000000000 0.0000000000 -0.3670884889
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7341770
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7341770 *
2 H 0.7341770 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.7207761414
ELECTRONIC ENERGY = -1.8538408660
TOTAL ENERGY = -1.1330647245
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-0.5965 0.0685 0.0731 0.2255 0.3601
AG B1U AG B1U B2U
1 H 1 S 0.188562 0.025345 -0.052594 0.047916 0.000000
2 H 1 S 0.279549 -0.120565 0.025771 0.564949 0.000000
3 H 1 S 0.137423 -1.655336 -0.544803 5.841317 0.000000
4 H 1 S -0.002841 4.832376 0.843104 -4.420705 0.000000
5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.016698
7 H 1 Z -0.004846 0.001351 -0.000024 0.000817 0.000000
8 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 1 Y 0.000000 0.000000 0.000000 0.000000 -0.050285
10 H 1 Z -0.016631 0.002632 0.012228 0.027073 0.000000
11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.546232
13 H 1 Z -0.015619 0.303281 -0.007602 -0.776081 0.000000
14 H 2 S 0.188562 -0.025345 -0.052594 -0.047916 0.000000
15 H 2 S 0.279549 0.120565 0.025771 -0.564949 0.000000
16 H 2 S 0.137423 1.655336 -0.544803 -5.841317 0.000000
17 H 2 S -0.002841 -4.832376 0.843104 4.420705 0.000000
18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.016698
20 H 2 Z 0.004846 0.001351 0.000024 0.000817 0.000000
21 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.050285
23 H 2 Z 0.016631 0.002632 -0.012228 0.027073 0.000000
24 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
25 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.546232
26 H 2 Z 0.015619 0.303281 0.007602 -0.776081 0.000000
6 7 8 9 10
0.3601 0.4434 0.5603 0.5890 0.5890
B3U AG B1U B3G B2G
1 H 1 S 0.000000 -0.064339 -0.154544 0.000000 0.000000
2 H 1 S 0.000000 -0.674666 0.945305 0.000000 0.000000
3 H 1 S 0.000000 1.386612 9.428641 0.000000 0.000000
4 H 1 S 0.000000 -0.655783 -3.570221 0.000000 0.000000
5 H 1 X 0.016698 0.000000 0.000000 0.000000 0.016932
6 H 1 Y 0.000000 0.000000 0.000000 0.016932 0.000000
7 H 1 Z 0.000000 0.013256 -0.006660 0.000000 0.000000
8 H 1 X -0.050285 0.000000 0.000000 0.000000 -0.106992
9 H 1 Y 0.000000 0.000000 0.000000 -0.106992 0.000000
10 H 1 Z 0.000000 -0.030447 -0.023311 0.000000 0.000000
11 H 1 X 0.546232 0.000000 0.000000 0.000000 1.822735
12 H 1 Y 0.000000 0.000000 0.000000 1.822735 0.000000
13 H 1 Z 0.000000 0.375664 -2.390346 0.000000 0.000000
14 H 2 S 0.000000 -0.064339 0.154544 0.000000 0.000000
15 H 2 S 0.000000 -0.674666 -0.945305 0.000000 0.000000
16 H 2 S 0.000000 1.386612 -9.428641 0.000000 0.000000
17 H 2 S 0.000000 -0.655783 3.570221 0.000000 0.000000
18 H 2 X 0.016698 0.000000 0.000000 0.000000 -0.016932
19 H 2 Y 0.000000 0.000000 0.000000 -0.016932 0.000000
20 H 2 Z 0.000000 -0.013256 -0.006660 0.000000 0.000000
21 H 2 X -0.050285 0.000000 0.000000 0.000000 0.106992
22 H 2 Y 0.000000 0.000000 0.000000 0.106992 0.000000
23 H 2 Z 0.000000 0.030447 -0.023311 0.000000 0.000000
24 H 2 X 0.546232 0.000000 0.000000 0.000000 -1.822735
25 H 2 Y 0.000000 0.000000 0.000000 -1.822735 0.000000
26 H 2 Z 0.000000 -0.375664 -2.390346 0.000000 0.000000
11
0.6201
AG
1 H 1 S -0.020924
2 H 1 S 0.928275
3 H 1 S -0.613422
4 H 1 S 0.131514
5 H 1 X 0.000000
6 H 1 Y 0.000000
7 H 1 Z 0.016018
8 H 1 X 0.000000
9 H 1 Y 0.000000
10 H 1 Z -0.059629
11 H 1 X 0.000000
12 H 1 Y 0.000000
13 H 1 Z 1.420710
14 H 2 S -0.020924
15 H 2 S 0.928275
16 H 2 S -0.613422
17 H 2 S 0.131514
18 H 2 X 0.000000
19 H 2 Y 0.000000
20 H 2 Z -0.016018
21 H 2 X 0.000000
22 H 2 Y 0.000000
23 H 2 Z 0.059629
24 H 2 X 0.000000
25 H 2 Y 0.000000
26 H 2 Z -1.420710
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5147681239
TWO ELECTRON ENERGY = 0.6609272579
NUCLEAR REPULSION ENERGY = 0.7207761414
------------------
TOTAL ENERGY = -1.1330647245
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6609272579
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.6452621444
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7207761414
------------------
TOTAL POTENTIAL ENERGY = -2.2635587451
TOTAL KINETIC ENERGY = 1.1304940205
VIRIAL RATIO (V/T) = 2.0022739651
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -1.1929136656
BARE H ENERGY= -2.5147681239
ELECTRONIC ENERGY = -1.8538408947
KINETIC ENERGY= 1.1304940205
N-N REPULSION= 0.7207761414
TOTAL ENERGY= -1.1330647533
SIGMA PART(1+2)= -1.8538408947
(K,V1,2)= 1.1304940205 -3.6452621444 0.6609272292
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -1.1330647533 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.000000
2 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.25186 0.24047
2 H 1 S 0.51076 0.42229
3 H 1 S 0.22113 0.23311
4 H 1 S -0.00304 0.05013
5 H 1 X 0.00000 0.00000
6 H 1 Y 0.00000 0.00000
7 H 1 Z 0.00096 0.00158
8 H 1 X 0.00000 0.00000
9 H 1 Y 0.00000 0.00000
10 H 1 Z 0.00897 0.01965
11 H 1 X 0.00000 0.00000
12 H 1 Y 0.00000 0.00000
13 H 1 Z 0.00935 0.03278
14 H 2 S 0.25186 0.24047
15 H 2 S 0.51076 0.42229
16 H 2 S 0.22113 0.23311
17 H 2 S -0.00304 0.05013
18 H 2 X 0.00000 0.00000
19 H 2 Y 0.00000 0.00000
20 H 2 Z 0.00096 0.00158
21 H 2 X 0.00000 0.00000
22 H 2 Y 0.00000 0.00000
23 H 2 Z 0.00897 0.01965
24 H 2 X 0.00000 0.00000
25 H 2 Y 0.00000 0.00000
26 H 2 Z 0.00935 0.03278
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.5728651
2 0.4271349 0.5728651
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 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
1 2 0.734 1.000
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 1.000 0.000
2 H 1.000 1.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -1.1330647245
0.000000000E+00 0.000000000E+00 4.297812714E-07 0.000000000E+00 0.000000000E+00
-4.297812714E-07
0.000000000E+00 0.000000000E+00 2.821927136E-16
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 13:01:01 LT 14-AUG-2002
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