Ethene by Firefly/Gamess with RHF/6-31G(d) model chemistry
If you can read and understand this input and output, you do not need Kimball's
model!
!File created by the GAMESS Input Deck Generator Plugin for Avogadro
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
$STATPT OPTTOL=0.0001 NSTEP=50 $END
$DATA
ethene
dnh 2
C 6 -0.66 0 0
H 1 -1.1 1.35 0
$END
Here the output which took 1.9 sec to generate!
Stationary point located
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582250021 0.0000000000 0.0000000000
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 1.2245429550 -0.9153875876 0.0000000000
H 1.0 -1.2245429550 -0.9153875876 0.0000000000
H 1.0 1.2245429550 0.9153875876 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
Stationary Coordinates written to EQU and UNQ files
----------------------------------
MOLECULAR ORBITALS
MO # Irrep Occ E(Eh) E(eV)
16 B2U 0 0.7641 20.7922
15 AG 0 0.6561 17.8534
14 B3U 0 0.4957 13.4887
13 B1G 0 0.3921 10.6696
12 B3U 0 0.3112 8.4682
11 B2U 0 0.2931 7.9757
10 AG 0 0.2664 7.2491
9 B2G 0 0.1828 4.9742 Lumo
-----------------------------------------
8 B1U 2 -0.3745 -10.1907 Homo
7 B1G 2 -0.5003 -13.6139
6 AG 2 -0.5851 -15.9214
5 B2U 2 -0.6399 -17.4126
4 B3U 2 -0.7886 -21.4589
3 AG 2 -1.0333 -28.1175
2 B3U 2 -11.2227 -305.3854
1 AG 2 -11.2245 -305.4343
-----------------------------
ENERGY COMPONENTS
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -170.7250926484
TWO ELECTRON ENERGY = 58.9936018817
NUCLEAR REPULSION ENERGY = 33.6926493139
------------------
TOTAL ENERGY = -78.0388414528
ELECTRON-ELECTRON POTENTIAL ENERGY = 58.9936018817
NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.7103556615
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6926493139
------------------
TOTAL POTENTIAL ENERGY = -156.0241044659
TOTAL KINETIC ENERGY = 77.9852630131
VIRIAL RATIO (V/T) = 2.0006870329
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -52.7379011808
BARE H ENERGY= -170.7250926484
ELECTRONIC ENERGY = -111.7314969146
KINETIC ENERGY= 77.9852630131
N-N REPULSION= 33.6926493139
TOTAL ENERGY= -78.0388476007
SIGMA PART(1+2)= -104.4968591046
(K,V1,2)= 76.0331077940 -233.0379542029 52.5079873043
PI PART(1+2)= -7.2346378100
(K,V1,2)= 1.9521552191 -15.6724014586 6.4856084295
SIGMA SKELETON, ERROR= -70.8042097907 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
------------------------------
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.254366 -0.254366 6.222494 -0.222494
2 C 6.254366 -0.254366 6.222494 -0.222494
3 H 0.872817 0.127183 0.888753 0.111247
4 H 0.872817 0.127183 0.888753 0.111247
5 H 0.872817 0.127183 0.888753 0.111247
6 H 0.872817 0.127183 0.888753 0.111247
----------------------------
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 1.316 1.969 1 3 1.076 0.975 1 5 1.076 0.975
2 4 1.076 0.975 2 6 1.076 0.975
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.893 3.893 0.000
2 C 3.893 3.893 0.000
3 H 0.958 0.958 0.000
4 H 0.958 0.958 0.000
5 H 0.958 0.958 0.000
6 H 0.958 0.958 0.000
---------------------------------
Complete Output file
******************************************************
*Firefly (PC GAMESS) version 7.1.G, build number 5618*
* Compiled on Thursday, 26-11-2009, 20:43:46 *
*Code development and Intel/AMD specific optimization*
* Copyright (c) 1994, 2009 by Alex A. Granovsky, *
* Firefly Project, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* Firefly Project homepage: *
* http://classic.chem.msu.su/gran/firefly/index.html *
* e-mail: *
* gran@classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
******************************************************
* PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, *
* GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************************************************
Intel Core2/ Win32 Firefly version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10
CPU Brand String : Intel(R) Core(TM)2 Duo CPU E7400 @ 2.80GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, HTT, MWAIT, EM64T
Data cache size : L1 32 KB, L2 3072 KB, L3 0 KB
max # of cores/package : 2
max # of threads/package : 2
max cache sharing level : 2
actual # of cores/package : 2
actual # of threads/package : 4
actual # of threads/core : 2
Operating System successfully passed SSE support test.
PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS
EXECUTION OF FIREFLY BEGUN 21:09:19 LT 7-JUL-2012
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=50 $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>ethene
INPUT CARD>dnh 2
INPUT CARD>
INPUT CARD>C 6 -0.66 0 0
INPUT CARD>H 1 -1.1 1.35 0
INPUT CARD> $END
2000000 WORDS OF MEMORY AVAILABLE
Creating thread pool to serve up to 128 threads.
Activating Call64 option.
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPLE
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 1 DIFFS= F
RUN TITLE
---------
ethene
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 1.2472191519 0.0000000000 0.0000000000
C 6.0 -1.2472191519 0.0000000000 0.0000000000
H 1.0 2.0786985865 -2.5511300834 0.0000000000
H 1.0 -2.0786985865 -2.5511300834 0.0000000000
H 1.0 2.0786985865 2.5511300834 0.0000000000
H 1.0 -2.0786985865 2.5511300834 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3200000 * 1.4198944 * 2.2181298 *
2 C 1.3200000 * 0.0000000 2.2181298 * 1.4198944 *
3 H 1.4198944 * 2.2181298 * 0.0000000 2.2000000 *
4 H 2.2181298 * 1.4198944 * 2.2000000 * 0.0000000
5 H 1.4198944 * 2.2181298 * 2.7000000 * 3.4828150
6 H 2.2181298 * 1.4198944 * 3.4828150 2.7000000 *
H H
1 C 1.4198944 * 2.2181298 *
2 C 2.2181298 * 1.4198944 *
3 H 2.7000000 * 3.4828150
4 H 3.4828150 2.7000000 *
5 H 0.0000000 2.2000000 *
6 H 2.2000000 * 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
C
5 S 1 3047.524880 0.536345 ( 0.001835)
5 S 2 457.369518 0.989452 ( 0.014037)
5 S 3 103.948685 1.597283 ( 0.068843)
5 S 4 29.210155 2.079187 ( 0.232184)
5 S 5 9.286663 1.774174 ( 0.467941)
5 S 6 3.163927 0.612580 ( 0.362312)
6 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999)
6 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424)
6 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308)
7 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000)
8 D 11 0.800000 1.113825 ( 1.000000)
H
18 S 12 18.731137 0.214935 ( 0.033495)
18 S 13 2.825394 0.364571 ( 0.234727)
18 S 14 0.640122 0.415051 ( 0.813757)
19 S 15 0.161278 0.181381 ( 1.000000)
20 P 16 1.100000 1.605761 ( 1.000000)
TOTAL NUMBER OF SHELLS = 20
TOTAL NUMBER OF BASIS FUNCTIONS = 50
NUMBER OF ELECTRONS = 16
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8
NUMBER OF OCCUPIED ORBITALS (BETA ) = 8
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 30.2792039568
$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 =UNIQUE
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
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
----------------
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= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 12 AU = 2 B3U = 12 B3G = 2 B1G = 7
B1U = 4 B2U = 7 B2G = 4
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 258.05%
-----------------------------
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 =GDIIS UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 50 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 = 100 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
------------------------------------------------------------
C 6.0 -0.6600000000 0.0000000000 0.0000000000
H 1.0 -1.1000000000 1.3500000000 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6600000000 0.0000000000 0.0000000000
C 6.0 -0.6600000000 0.0000000000 0.0000000000
H 1.0 1.1000000000 -1.3500000000 0.0000000000
H 1.0 -1.1000000000 -1.3500000000 0.0000000000
H 1.0 1.1000000000 1.3500000000 0.0000000000
H 1.0 -1.1000000000 1.3500000000 0.0000000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 188.21%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 0.0E+00 TOLE = 0.0E+00
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 20656 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=AG 4=?B2U 5=?B3U 6=B1G 7=B1U 8=AG 9=B2G
10=B3U 11=?AG 12=?B2U 13=B1G 14=AG 15=AG 16=AG
17=AG 18=AG
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 174.85%, TOTAL = 181.28%
--------------------
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 35988 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1257 INTEGRALS, T= 0.00
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 = 4
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 305
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2380
II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 191
II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 163
II,JST,KST,LST = 20 1 1 1 NREC = 8 INTLOC = 4784
SCHWARZ INEQUALITY TEST SKIPPED 181 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 107962
22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.06%, TOTAL = 117.63%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 30.2792039568
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 336 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 27101 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -77.543956487 -77.543956487 0.147699723 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -77.793027189 -0.249070703 0.046333856 0.046687275
3 2 0 -77.803586891 -0.010559701 0.020910443 0.014790459
4 3 0 -77.805330002 -0.001743111 0.004112390 0.001652929
5 4 0 -77.805371760 -0.000041759 0.001343102 0.000478081
6 5 0 -77.805374787 -0.000003027 0.000101757 0.000093826
7 6 0 -77.805374851 -0.000000064 0.000055747 0.000028102
8 7 0 -77.805374862 -0.000000010 0.000008086 0.000003437
9 8 0 -77.805374862 0.000000000 0.000002493 0.000001033
10 9 0 -77.805374862 0.000000000 0.000000281 0.000000285
-----------------
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 -77.8053748618 AFTER 10 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.2921 -11.2904 -1.0162 -0.6500 -0.5847
AG B3U AG B3U B2U
1 C 1 S 0.703956 0.704472 -0.155463 -0.119966 0.000000
2 C 1 S 0.017631 0.018280 0.302013 0.232318 0.000000
3 C 1 X 0.000060 -0.000013 -0.167423 0.151081 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.277604
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.003822 -0.011396 0.225719 0.323672 0.000000
7 C 1 X -0.000190 0.003169 -0.019578 0.066881 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.150676
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000970 -0.000967 0.015968 -0.010092 0.000000
11 C 1 YY -0.001527 -0.001072 -0.004654 0.020021 0.000000
12 C 1 ZZ -0.001429 -0.001228 -0.012869 -0.008036 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.001031
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.703956 -0.704472 -0.155463 0.119966 0.000000
17 C 2 S 0.017631 -0.018280 0.302013 -0.232318 0.000000
18 C 2 X -0.000060 -0.000013 0.167423 0.151081 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.277604
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S -0.003822 0.011396 0.225719 -0.323672 0.000000
22 C 2 X 0.000190 0.003169 0.019578 0.066881 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.150676
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.000970 0.000967 0.015968 0.010092 0.000000
26 C 2 YY -0.001527 0.001072 -0.004654 -0.020021 0.000000
27 C 2 ZZ -0.001429 0.001228 -0.012869 0.008036 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.001031
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000033 0.000172 0.050009 0.118625 -0.137377
32 H 3 S 0.000696 0.000698 0.022525 0.113152 -0.132376
33 H 3 X 0.000022 0.000055 -0.003296 -0.001869 0.004325
34 H 3 Y -0.000149 -0.000184 0.006868 0.011669 -0.008278
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S 0.000033 -0.000172 0.050009 -0.118625 -0.137377
37 H 4 S 0.000696 -0.000698 0.022525 -0.113152 -0.132376
38 H 4 X -0.000022 0.000055 0.003296 -0.001869 -0.004325
39 H 4 Y -0.000149 0.000184 0.006868 -0.011669 -0.008278
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S 0.000033 0.000172 0.050009 0.118625 0.137377
42 H 5 S 0.000696 0.000698 0.022525 0.113152 0.132376
43 H 5 X 0.000022 0.000055 -0.003296 -0.001869 -0.004325
44 H 5 Y 0.000149 0.000184 -0.006868 -0.011669 -0.008278
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S 0.000033 -0.000172 0.050009 -0.118625 0.137377
47 H 6 S 0.000696 -0.000698 0.022525 -0.113152 0.132376
48 H 6 X -0.000022 0.000055 0.003296 -0.001869 0.004325
49 H 6 Y 0.000149 -0.000184 -0.006868 0.011669 -0.008278
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.4946 -0.4156 -0.3860 0.1120 0.1738
AG B1G B1U AG B3U
1 C 1 S -0.001016 0.000000 0.000000 -0.078438 -0.097772
2 C 1 S -0.022282 0.000000 0.000000 0.104612 0.149220
3 C 1 X 0.378437 0.000000 0.000000 0.197210 0.132487
4 C 1 Y 0.000000 0.247511 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.384465 0.000000 0.000000
6 C 1 S 0.091567 0.000000 0.000000 0.703731 0.825510
7 C 1 X 0.164759 0.000000 0.000000 0.320695 0.184472
8 C 1 Y 0.000000 0.224253 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.294077 0.000000 0.000000
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0.1845 0.1944 0.3648 0.4678 0.6570
B2G B2U B1G B3U AG
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16 17 18 19 20
0.7523 0.8757 0.9044 0.9151 0.9702
B1U B2G AG B2U B1G
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21 22 23 24 25
0.9766 1.0184 1.0285 1.0478 1.3717
AG B3U B3U B2U B3U
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32 H 3 S -0.684569 -0.820226 -0.434200 0.189473 -0.040139
33 H 3 X 0.003960 -0.013493 0.003135 0.046811 0.031146
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37 H 4 S -0.684569 0.820226 0.434200 0.189473 0.040139
38 H 4 X -0.003960 -0.013493 0.003135 -0.046811 0.031146
39 H 4 Y -0.010105 0.007742 -0.014759 0.056533 0.072317
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42 H 5 S -0.684569 -0.820226 -0.434200 -0.189473 -0.040139
43 H 5 X 0.003960 -0.013493 0.003135 -0.046811 0.031146
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26 27 28 29 30
1.4010 1.7007 1.7339 1.7348 1.8245
B1G B3G B2U B1U AG
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31 32 33 34 35
1.9067 2.0870 2.1789 2.3671 2.4025
AU B3U B1G AG B1U
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36 37 38 39 40
2.4173 2.4377 2.4477 2.4868 2.5513
B2G B3U B2U B3G AG
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14 C 1 XZ 0.013764 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.353014 0.000000
16 C 2 S 0.000000 0.004513 0.000000 0.000000 0.009292
17 C 2 S 0.000000 0.207110 0.000000 0.000000 0.297096
18 C 2 X 0.000000 -0.004755 0.000000 0.000000 0.202080
19 C 2 Y 0.000000 0.000000 0.152842 0.000000 0.000000
20 C 2 Z -0.060695 0.000000 0.000000 0.000000 0.000000
21 C 2 S 0.000000 -1.283402 0.000000 0.000000 -0.029434
22 C 2 X 0.000000 -0.872077 0.000000 0.000000 -0.463705
23 C 2 Y 0.000000 0.000000 -0.324962 0.000000 0.000000
24 C 2 Z 0.343970 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.003103 0.000000 0.000000 -0.218066
26 C 2 YY 0.000000 -0.042461 0.000000 0.000000 0.026597
27 C 2 ZZ 0.000000 0.004257 0.000000 0.000000 0.194209
28 C 2 XY 0.000000 0.000000 -0.165909 0.000000 0.000000
29 C 2 XZ 0.013764 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.353014 0.000000
31 H 3 S 0.000000 -0.044754 -0.025622 0.000000 0.040613
32 H 3 S 0.000000 0.079299 -0.148686 0.000000 -0.069569
33 H 3 X 0.000000 0.444208 0.489798 0.000000 -0.459700
34 H 3 Y 0.000000 0.261051 0.091761 0.000000 -0.189378
35 H 3 Z 0.514482 0.000000 0.000000 0.460899 0.000000
36 H 4 S 0.000000 0.044754 -0.025622 0.000000 0.040613
37 H 4 S 0.000000 -0.079299 -0.148686 0.000000 -0.069569
38 H 4 X 0.000000 0.444208 -0.489798 0.000000 0.459700
39 H 4 Y 0.000000 -0.261051 0.091761 0.000000 -0.189378
40 H 4 Z -0.514482 0.000000 0.000000 0.460899 0.000000
41 H 5 S 0.000000 -0.044754 0.025622 0.000000 0.040613
42 H 5 S 0.000000 0.079299 0.148686 0.000000 -0.069569
43 H 5 X 0.000000 0.444208 -0.489798 0.000000 -0.459700
44 H 5 Y 0.000000 -0.261051 0.091761 0.000000 0.189378
45 H 5 Z 0.514482 0.000000 0.000000 -0.460899 0.000000
46 H 6 S 0.000000 0.044754 0.025622 0.000000 0.040613
47 H 6 S 0.000000 -0.079299 0.148686 0.000000 -0.069569
48 H 6 X 0.000000 0.444208 0.489798 0.000000 0.459700
49 H 6 Y 0.000000 0.261051 0.091761 0.000000 0.189378
50 H 6 Z -0.514482 0.000000 0.000000 -0.460899 0.000000
41 42 43 44 45
2.6221 2.7255 2.7300 3.0008 3.0153
AU B1G B2G B3U B2U
1 C 1 S 0.000000 0.000000 0.000000 -0.096857 0.000000
2 C 1 S 0.000000 0.000000 0.000000 0.176165 0.000000
3 C 1 X 0.000000 0.000000 0.000000 -0.728234 0.000000
4 C 1 Y 0.000000 0.145181 0.000000 0.000000 0.125072
5 C 1 Z 0.000000 0.000000 -0.134964 0.000000 0.000000
6 C 1 S 0.000000 0.000000 0.000000 2.979197 0.000000
7 C 1 X 0.000000 0.000000 0.000000 -1.353555 0.000000
8 C 1 Y 0.000000 1.175513 0.000000 0.000000 0.535414
9 C 1 Z 0.000000 0.000000 -0.265227 0.000000 0.000000
10 C 1 XX 0.000000 0.000000 0.000000 0.906863 0.000000
11 C 1 YY 0.000000 0.000000 0.000000 -0.225381 0.000000
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.818070 0.000000
13 C 1 XY 0.000000 -0.451491 0.000000 0.000000 0.359168
14 C 1 XZ 0.000000 0.000000 0.914544 0.000000 0.000000
15 C 1 YZ 0.515196 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 0.000000 0.096857 0.000000
17 C 2 S 0.000000 0.000000 0.000000 -0.176165 0.000000
18 C 2 X 0.000000 0.000000 0.000000 -0.728234 0.000000
19 C 2 Y 0.000000 -0.145181 0.000000 0.000000 0.125072
20 C 2 Z 0.000000 0.000000 0.134964 0.000000 0.000000
21 C 2 S 0.000000 0.000000 0.000000 -2.979197 0.000000
22 C 2 X 0.000000 0.000000 0.000000 -1.353555 0.000000
23 C 2 Y 0.000000 -1.175513 0.000000 0.000000 0.535414
24 C 2 Z 0.000000 0.000000 0.265227 0.000000 0.000000
25 C 2 XX 0.000000 0.000000 0.000000 -0.906863 0.000000
26 C 2 YY 0.000000 0.000000 0.000000 0.225381 0.000000
27 C 2 ZZ 0.000000 0.000000 0.000000 0.818070 0.000000
28 C 2 XY 0.000000 -0.451491 0.000000 0.000000 -0.359168
29 C 2 XZ 0.000000 0.000000 0.914544 0.000000 0.000000
30 C 2 YZ -0.515196 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000000 0.053259 0.000000 -0.090879 0.098712
32 H 3 S 0.000000 0.535797 0.000000 -0.089969 0.361328
33 H 3 X 0.000000 -0.343110 0.000000 0.114864 -0.168161
34 H 3 Y 0.000000 0.340268 0.000000 -0.153311 0.525302
35 H 3 Z 0.407837 0.000000 -0.000731 0.000000 0.000000
36 H 4 S 0.000000 -0.053259 0.000000 0.090879 0.098712
37 H 4 S 0.000000 -0.535797 0.000000 0.089969 0.361328
38 H 4 X 0.000000 -0.343110 0.000000 0.114864 0.168161
39 H 4 Y 0.000000 -0.340268 0.000000 0.153311 0.525302
40 H 4 Z -0.407837 0.000000 0.000731 0.000000 0.000000
41 H 5 S 0.000000 -0.053259 0.000000 -0.090879 -0.098712
42 H 5 S 0.000000 -0.535797 0.000000 -0.089969 -0.361328
43 H 5 X 0.000000 0.343110 0.000000 0.114864 0.168161
44 H 5 Y 0.000000 0.340268 0.000000 0.153311 0.525302
45 H 5 Z -0.407837 0.000000 -0.000731 0.000000 0.000000
46 H 6 S 0.000000 0.053259 0.000000 0.090879 -0.098712
47 H 6 S 0.000000 0.535797 0.000000 0.089969 -0.361328
48 H 6 X 0.000000 0.343110 0.000000 0.114864 -0.168161
49 H 6 Y 0.000000 -0.340268 0.000000 -0.153311 0.525302
50 H 6 Z 0.407837 0.000000 0.000731 0.000000 0.000000
46 47 48 49 50
3.1655 3.1658 3.5137 4.4845 4.6871
AG B1G B3U AG B3U
1 C 1 S -0.071788 0.000000 -0.091853 -0.312748 -0.324645
2 C 1 S 0.200552 0.000000 -0.118068 2.282544 2.054517
3 C 1 X -0.004838 0.000000 0.483510 -0.073205 0.346335
4 C 1 Y 0.000000 -0.017131 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S 0.496326 0.000000 1.205309 0.552634 1.768154
7 C 1 X 0.136323 0.000000 -0.087588 -0.019783 -0.531998
8 C 1 Y 0.000000 0.492859 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.367631 0.000000 -0.895971 -1.202299 -1.572226
11 C 1 YY 0.419871 0.000000 0.543975 -1.322791 -1.361320
12 C 1 ZZ -0.406425 0.000000 -0.405708 -1.231385 -1.208799
13 C 1 XY 0.000000 0.709416 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.071788 0.000000 0.091853 -0.312748 0.324645
17 C 2 S 0.200552 0.000000 0.118068 2.282544 -2.054517
18 C 2 X 0.004838 0.000000 0.483510 0.073205 0.346335
19 C 2 Y 0.000000 0.017131 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S 0.496326 0.000000 -1.205309 0.552634 -1.768154
22 C 2 X -0.136323 0.000000 -0.087588 0.019783 -0.531998
23 C 2 Y 0.000000 -0.492859 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.367631 0.000000 0.895971 -1.202299 1.572226
26 C 2 YY 0.419871 0.000000 -0.543975 -1.322791 1.361320
27 C 2 ZZ -0.406425 0.000000 0.405708 -1.231385 1.208799
28 C 2 XY 0.000000 0.709416 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.090681 0.092873 -0.123377 0.036968 0.006588
32 H 3 S -0.202730 0.263423 -0.272839 -0.088570 -0.062116
33 H 3 X 0.198354 0.052938 0.197539 -0.016030 -0.056840
34 H 3 Y -0.465620 0.438786 -0.413245 0.125846 0.144040
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S -0.090681 -0.092873 0.123377 0.036968 -0.006588
37 H 4 S -0.202730 -0.263423 0.272839 -0.088570 0.062116
38 H 4 X -0.198354 0.052938 0.197539 0.016030 -0.056840
39 H 4 Y -0.465620 -0.438786 0.413245 0.125846 -0.144040
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.090681 -0.092873 -0.123377 0.036968 0.006588
42 H 5 S -0.202730 -0.263423 -0.272839 -0.088570 -0.062116
43 H 5 X 0.198354 -0.052938 0.197539 -0.016030 -0.056840
44 H 5 Y 0.465620 0.438786 0.413245 -0.125846 -0.144040
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.090681 0.092873 0.123377 0.036968 -0.006588
47 H 6 S -0.202730 0.263423 0.272839 -0.088570 0.062116
48 H 6 X -0.198354 -0.052938 0.197539 0.016030 -0.056840
49 H 6 Y 0.465620 -0.438786 -0.413245 -0.125846 0.144040
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 112.78%, TOTAL = 115.15%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -163.9100603224
TWO ELECTRON ENERGY = 55.8254815038
NUCLEAR REPULSION ENERGY = 30.2792039568
------------------
TOTAL ENERGY = -77.8053748618
ELECTRON-ELECTRON POTENTIAL ENERGY = 55.8254815038
NUCLEUS-ELECTRON POTENTIAL ENERGY = -240.5827882665
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2792039568
------------------
TOTAL POTENTIAL ENERGY = -154.4781028059
TOTAL KINETIC ENERGY = 76.6727279441
VIRIAL RATIO (V/T) = 2.0147724875
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -52.2590967418
BARE H ENERGY= -163.9100603224
ELECTRONIC ENERGY = -108.0845785321
KINETIC ENERGY= 76.6727279441
N-N REPULSION= 30.2792039568
TOTAL ENERGY= -77.8053745752
SIGMA PART(1+2)= -100.9605490119
(K,V1,2)= 74.6670743610 -225.1009837749 49.4733604020
PI PART(1+2)= -7.1240295201
(K,V1,2)= 2.0056535831 -15.4818044916 6.3521213883
SIGMA SKELETON, ERROR= -70.6813450551 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 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.999854 0.999901 0.931360 0.679026 0.563739
2 0.999854 0.999901 0.931360 0.679026 0.563739
3 0.000073 0.000049 0.034320 0.160487 0.218131
4 0.000073 0.000049 0.034320 0.160487 0.218131
5 0.000073 0.000049 0.034320 0.160487 0.218131
6 0.000073 0.000049 0.034320 0.160487 0.218131
6 7 8
2.000000 2.000000 2.000000
1 0.645613 0.409400 0.998164
2 0.645613 0.409400 0.998164
3 0.177193 0.295300 0.000918
4 0.177193 0.295300 0.000918
5 0.177193 0.295300 0.000918
6 0.177193 0.295300 0.000918
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99668 1.98005
2 C 1 S 0.64770 0.35981
3 C 1 X 0.69761 0.62864
4 C 1 Y 0.52384 0.45941
5 C 1 Z 0.52309 0.48507
6 C 1 S 0.67730 0.40644
7 C 1 X 0.21931 0.39357
8 C 1 Y 0.44146 0.53466
9 C 1 Z 0.46497 0.49694
10 C 1 XX 0.01613 0.17918
11 C 1 YY 0.01932 0.16209
12 C 1 ZZ -0.01829 0.11387
13 C 1 XY 0.00783 0.01754
14 C 1 XZ 0.01010 0.01397
15 C 1 YZ 0.00000 0.00000
16 C 2 S 1.99668 1.98005
17 C 2 S 0.64770 0.35981
18 C 2 X 0.69761 0.62864
19 C 2 Y 0.52384 0.45941
20 C 2 Z 0.52309 0.48507
21 C 2 S 0.67730 0.40644
22 C 2 X 0.21931 0.39357
23 C 2 Y 0.44146 0.53466
24 C 2 Z 0.46497 0.49694
25 C 2 XX 0.01613 0.17918
26 C 2 YY 0.01932 0.16209
27 C 2 ZZ -0.01829 0.11387
28 C 2 XY 0.00783 0.01754
29 C 2 XZ 0.01010 0.01397
30 C 2 YZ 0.00000 0.00000
31 H 3 S 0.39516 0.38896
32 H 3 S 0.48241 0.48044
33 H 3 X 0.00088 0.00149
34 H 3 Y 0.00711 0.01148
35 H 3 Z 0.00092 0.00201
36 H 4 S 0.39516 0.38896
37 H 4 S 0.48241 0.48044
38 H 4 X 0.00088 0.00149
39 H 4 Y 0.00711 0.01148
40 H 4 Z 0.00092 0.00201
41 H 5 S 0.39516 0.38896
42 H 5 S 0.48241 0.48044
43 H 5 X 0.00088 0.00149
44 H 5 Y 0.00711 0.01148
45 H 5 Z 0.00092 0.00201
46 H 6 S 0.39516 0.38896
47 H 6 S 0.48241 0.48044
48 H 6 X 0.00088 0.00149
49 H 6 Y 0.00711 0.01148
50 H 6 Z 0.00092 0.00201
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 5.0359973
2 0.5697863 5.0359973
3 0.3640084 -0.0533722 0.5931641
4 -0.0533722 0.3640084 -0.0117208 0.5931641
5 0.3640084 -0.0533722 -0.0083277 0.0027201 0.5931641
6 -0.0533722 0.3640084 0.0027201 -0.0083277 -0.0117208
6
6 0.5931641
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.227056 -0.227056 6.231253 -0.231253
2 C 6.227056 -0.227056 6.231253 -0.231253
3 H 0.886472 0.113528 0.884373 0.115627
4 H 0.886472 0.113528 0.884373 0.115627
5 H 0.886472 0.113528 0.884373 0.115627
6 H 0.886472 0.113528 0.884373 0.115627
-------------------------------
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 1.320 1.915 1 3 1.420 0.956 1 5 1.420 0.956
2 4 1.420 0.956 2 6 1.420 0.956
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.804 3.804 0.000
2 C 3.804 3.804 0.000
3 H 0.976 0.976 0.000
4 H 0.976 0.976 0.000
5 H 0.976 0.976 0.000
6 H 0.976 0.976 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 ......
CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.57%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.27%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.73%, TOTAL = 112.30%
----------------------
GRADIENT OF THE ENERGY
----------------------
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
SCHWARZ SCREENING SKIPPED 697 BLOCKS, COMPUTED 4996 BLOCKS
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.20%, TOTAL = 103.16%
NSERCH= 0 ENERGY= -77.8053749
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0203697 0.0000000 0.0000000
2 C 6.0 0.0203697 0.0000000 0.0000000
3 H 1.0 0.0035044 -0.1119266 0.0000000
4 H 1.0 -0.0035044 -0.1119266 0.0000000
5 H 1.0 0.0035044 0.1119266 0.0000000
6 H 1.0 -0.0035044 0.1119266 0.0000000
MAXIMUM GRADIENT = 0.1119266 RMS GRADIENT = 0.0532234
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.677402
TRIM/QA LAMBDA FOR NON-TS MODES = -0.41934900
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.93%
1NSERCH= 1
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6743199062 0.0000000000 0.0000000000
H 1.0 -1.0975362780 1.2713104655 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6743199062 0.0000000000 0.0000000000
C 6.0 -0.6743199062 0.0000000000 0.0000000000
H 1.0 1.0975362780 -1.2713104655 0.0000000000
H 1.0 -1.0975362780 -1.2713104655 0.0000000000
H 1.0 1.0975362780 1.2713104655 0.0000000000
H 1.0 -1.0975362780 1.2713104655 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3486398 * 1.3399039 * 2.1807578 *
2 C 1.3486398 * 0.0000000 2.1807578 * 1.3399039 *
3 H 1.3399039 * 2.1807578 * 0.0000000 2.1950726 *
4 H 2.1807578 * 1.3399039 * 2.1950726 * 0.0000000
5 H 1.3399039 * 2.1807578 * 2.5426209 * 3.3590571
6 H 2.1807578 * 1.3399039 * 3.3590571 2.5426209 *
H H
1 C 1.3399039 * 2.1807578 *
2 C 2.1807578 * 1.3399039 *
3 H 2.5426209 * 3.3590571
4 H 3.3590571 2.5426209 *
5 H 0.0000000 2.1950726 *
6 H 2.1950726 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.83%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 109278
22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 118.25%, TOTAL = 104.55%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -77.867118494 -77.867118494 0.020679657 0.016966717
2 1 0 -77.870212870 -0.003094376 0.007567793 0.006140039
3 2 0 -77.870419660 -0.000206790 0.001818575 0.001459077
4 3 0 -77.870436966 -0.000017306 0.000215059 0.000326277
5 4 0 -77.870437555 -0.000000589 0.000096086 0.000079777
6 5 0 -77.870437578 -0.000000024 0.000012517 0.000006704
7 6 0 -77.870437579 0.000000000 0.000001563 0.000001216
-----------------
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 -77.8704375789 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 87.20%, TOTAL = 102.29%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 133.61%, TOTAL = 103.57%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 107.84%, TOTAL = 104.43%
NSERCH= 1 ENERGY= -77.8704376
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0175215 0.0000000 0.0000000
2 C 6.0 -0.0175215 0.0000000 0.0000000
3 H 1.0 0.0012171 -0.1055296 0.0000000
4 H 1.0 -0.0012171 -0.1055296 0.0000000
5 H 1.0 0.0012171 0.1055296 0.0000000
6 H 1.0 -0.0012171 0.1055296 0.0000000
MAXIMUM GRADIENT = 0.1055296 RMS GRADIENT = 0.0500921
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0650627171
PREDICTED ENERGY CHANGE WAS -0.0527418966 RATIO= 1.234
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 8.022933
TRIM/QA LAMBDA FOR NON-TS MODES = -0.47432964
TRIM/QA STEP HAS LENGTH = 0.424264
RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426
CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.33%
1NSERCH= 2
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6579923415 0.0000000000 0.0000000000
H 1.0 -1.0961230294 1.1596592528 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6579923415 0.0000000000 0.0000000000
C 6.0 -0.6579923415 0.0000000000 0.0000000000
H 1.0 1.0961230294 -1.1596592528 0.0000000000
H 1.0 -1.0961230294 -1.1596592528 0.0000000000
H 1.0 1.0961230294 1.1596592528 0.0000000000
H 1.0 -1.0961230294 1.1596592528 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3159847 * 1.2396645 * 2.1027911 *
2 C 1.3159847 * 0.0000000 2.1027911 * 1.2396645 *
3 H 1.2396645 * 2.1027911 * 0.0000000 2.1922461 *
4 H 2.1027911 * 1.2396645 * 2.1922461 * 0.0000000
5 H 1.2396645 * 2.1027911 * 2.3193185 * 3.1914231
6 H 2.1027911 * 1.2396645 * 3.1914231 2.3193185 *
H H
1 C 1.2396645 * 2.1027911 *
2 C 2.1027911 * 1.2396645 *
3 H 2.3193185 * 3.1914231
4 H 3.1914231 2.3193185 *
5 H 0.0000000 2.1922461 *
6 H 2.1922461 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.71%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 110592
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 78.32%, TOTAL = 101.19%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -77.946894452 -77.946894452 0.031605341 0.023131469
2 1 0 -77.951692547 -0.004798095 0.008280371 0.008860516
3 2 0 -77.952099793 -0.000407245 0.001339692 0.001284035
4 3 0 -77.952118205 -0.000018413 0.000385236 0.000280403
5 4 0 -77.952118790 -0.000000585 0.000098671 0.000079004
6 5 0 -77.952118814 -0.000000024 0.000007725 0.000007875
7 6 0 -77.952118815 0.000000000 0.000001824 0.000001278
-----------------
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 -77.9521188148 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 128.50%, TOTAL = 103.46%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.73%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 105.08%, TOTAL = 101.35%
NSERCH= 2 ENERGY= -77.9521188
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0211178 0.0000000 0.0000000
2 C 6.0 0.0211178 0.0000000 0.0000000
3 H 1.0 -0.0006133 -0.0859761 0.0000000
4 H 1.0 0.0006133 -0.0859761 0.0000000
5 H 1.0 -0.0006133 0.0859761 0.0000000
6 H 1.0 0.0006133 0.0859761 0.0000000
MAXIMUM GRADIENT = 0.0859761 RMS GRADIENT = 0.0411373
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0816812360
PREDICTED ENERGY CHANGE WAS -0.0877682202 RATIO= 0.931
NR STEP HAS LENGTH = 1.959033
RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.28%
1NSERCH= 3
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6668087193 0.0000000000 0.0000000000
H 1.0 -1.0998387714 1.0275641580 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6668087193 0.0000000000 0.0000000000
C 6.0 -0.6668087193 0.0000000000 0.0000000000
H 1.0 1.0998387714 -1.0275641580 0.0000000000
H 1.0 -1.0998387714 -1.0275641580 0.0000000000
H 1.0 1.0998387714 1.0275641580 0.0000000000
H 1.0 -1.0998387714 1.0275641580 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3336174 * 1.1150799 * 2.0437543 *
2 C 1.3336174 * 0.0000000 2.0437543 * 1.1150799 *
3 H 1.1150799 * 2.0437543 * 0.0000000 2.1996775 *
4 H 2.0437543 * 1.1150799 * 2.1996775 * 0.0000000
5 H 1.1150799 * 2.0437543 * 2.0551283 * 3.0103378
6 H 2.0437543 * 1.1150799 * 3.0103378 2.0551283 *
H H
1 C 1.1150799 * 2.0437543 *
2 C 2.0437543 * 1.1150799 *
3 H 2.0551283 * 3.0103378
4 H 3.0103378 2.0551283 *
5 H 0.0000000 2.1996775 *
6 H 2.1996775 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.87%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111639
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.13%, TOTAL = 101.83%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.006722162 -78.006722162 0.039457858 0.030262407
2 1 0 -78.015770917 -0.009048755 0.011231039 0.010909539
3 2 0 -78.016287325 -0.000516408 0.002633071 0.002261686
4 3 0 -78.016330701 -0.000043376 0.000497243 0.000442663
5 4 0 -78.016331718 -0.000001017 0.000124367 0.000102688
6 5 0 -78.016331752 -0.000000034 0.000009662 0.000011094
7 6 0 -78.016331753 -0.000000001 0.000002759 0.000002001
-----------------
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 -78.0163317530 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 125.59%, TOTAL = 103.29%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 132.34%, TOTAL = 103.85%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.15%, TOTAL = 103.77%
NSERCH= 3 ENERGY= -78.0163318
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0297036 0.0000000 0.0000000
2 C 6.0 -0.0297036 0.0000000 0.0000000
3 H 1.0 -0.0143709 -0.0363329 0.0000000
4 H 1.0 0.0143709 -0.0363329 0.0000000
5 H 1.0 -0.0143709 0.0363329 0.0000000
6 H 1.0 0.0143709 0.0363329 0.0000000
MAXIMUM GRADIENT = 0.0363329 RMS GRADIENT = 0.0209112
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0642129382
PREDICTED ENERGY CHANGE WAS -0.0755202784 RATIO= 0.850
GDIIS STEP HAS LENGTH = 0.479613
RADIUS OF STEP TAKEN= 0.47961 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.73%
1NSERCH= 4
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6405384110 0.0000000000 0.0000000000
H 1.0 -1.1387569015 0.9082159666 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6405384110 0.0000000000 0.0000000000
C 6.0 -0.6405384110 0.0000000000 0.0000000000
H 1.0 1.1387569015 -0.9082159666 0.0000000000
H 1.0 -1.1387569015 -0.9082159666 0.0000000000
H 1.0 1.1387569015 0.9082159666 0.0000000000
H 1.0 -1.1387569015 0.9082159666 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.2810768 * 1.0358947 * 1.9976857 *
2 C 1.2810768 * 0.0000000 1.9976857 * 1.0358947 *
3 H 1.0358947 * 1.9976857 * 0.0000000 2.2775138 *
4 H 1.9976857 * 1.0358947 * 2.2775138 * 0.0000000
5 H 1.0358947 * 1.9976857 * 1.8164319 * 2.9131588 *
6 H 1.9976857 * 1.0358947 * 2.9131588 * 1.8164319 *
H H
1 C 1.0358947 * 1.9976857 *
2 C 1.9976857 * 1.0358947 *
3 H 1.8164319 * 2.9131588 *
4 H 2.9131588 * 1.8164319 *
5 H 0.0000000 2.2775138 *
6 H 2.2775138 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.40%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111998
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 116.14%, TOTAL = 104.10%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.023200015 -78.023200015 0.029415780 0.036028074
2 1 0 -78.029139025 -0.005939010 0.007992041 0.007059658
3 2 0 -78.029490596 -0.000351571 0.000899793 0.001607682
4 3 0 -78.029502613 -0.000012016 0.000248997 0.000116693
5 4 0 -78.029502796 -0.000000183 0.000037710 0.000032212
6 5 0 -78.029502801 -0.000000005 0.000005751 0.000005474
-----------------
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 -78.0295028008 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 97.23%, TOTAL = 103.81%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 130.41%, TOTAL = 104.22%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 96.16%, TOTAL = 103.46%
NSERCH= 4 ENERGY= -78.0295028
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0129188 0.0000000 0.0000000
2 C 6.0 0.0129188 0.0000000 0.0000000
3 H 1.0 -0.0259983 0.0242497 0.0000000
4 H 1.0 0.0259983 0.0242497 0.0000000
5 H 1.0 -0.0259983 -0.0242497 0.0000000
6 H 1.0 0.0259983 -0.0242497 0.0000000
MAXIMUM GRADIENT = 0.0259983 RMS GRADIENT = 0.0173039
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0131710478
PREDICTED ENERGY CHANGE WAS -0.0199771141 RATIO= 0.659
GDIIS STEP HAS LENGTH = 0.145502
RADIUS OF STEP TAKEN= 0.14550 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.42%
1NSERCH= 5
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6486276285 0.0000000000 0.0000000000
H 1.0 -1.1669154350 0.9338378607 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6486276285 0.0000000000 0.0000000000
C 6.0 -0.6486276285 0.0000000000 0.0000000000
H 1.0 1.1669154350 -0.9338378607 0.0000000000
H 1.0 -1.1669154350 -0.9338378607 0.0000000000
H 1.0 1.1669154350 0.9338378607 0.0000000000
H 1.0 -1.1669154350 0.9338378607 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.2972553 * 1.0680241 * 2.0416292 *
2 C 1.2972553 * 0.0000000 2.0416292 * 1.0680241 *
3 H 1.0680241 * 2.0416292 * 0.0000000 2.3338309 *
4 H 2.0416292 * 1.0680241 * 2.3338309 * 0.0000000
5 H 1.0680241 * 2.0416292 * 1.8676757 * 2.9891435 *
6 H 2.0416292 * 1.0680241 * 2.9891435 * 1.8676757 *
H H
1 C 1.0680241 * 2.0416292 *
2 C 2.0416292 * 1.0680241 *
3 H 1.8676757 * 2.9891435 *
4 H 2.9891435 * 1.8676757 *
5 H 0.0000000 2.3338309 *
6 H 2.3338309 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.15%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111707
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 104.98%, TOTAL = 103.24%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.035405627 -78.035405627 0.012304828 0.009519804
2 1 0 -78.036124149 -0.000718522 0.002960373 0.002818991
3 2 0 -78.036170495 -0.000046346 0.000349001 0.000434060
4 3 0 -78.036171561 -0.000001066 0.000148565 0.000072307
5 4 0 -78.036171628 -0.000000067 0.000021610 0.000014402
6 5 0 -78.036171629 -0.000000002 0.000004431 0.000003487
7 6 0 -78.036171629 0.000000000 0.000000348 0.000000344
-----------------
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 -78.0361716295 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 79.54%, TOTAL = 100.92%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 127.32%, TOTAL = 101.24%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.83%, TOTAL = 101.21%
NSERCH= 5 ENERGY= -78.0361716
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0132012 0.0000000 0.0000000
2 C 6.0 0.0132012 0.0000000 0.0000000
3 H 1.0 -0.0113376 0.0005320 0.0000000
4 H 1.0 0.0113376 0.0005320 0.0000000
5 H 1.0 -0.0113376 -0.0005320 0.0000000
6 H 1.0 0.0113376 -0.0005320 0.0000000
MAXIMUM GRADIENT = 0.0132012 RMS GRADIENT = 0.0069276
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0066688286
PREDICTED ENERGY CHANGE WAS -0.0053125876 RATIO= 1.255
GDIIS STEP HAS LENGTH = 0.214584
RADIUS OF STEP TAKEN= 0.21458 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.19%
1NSERCH= 6
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6632196601 0.0000000000 0.0000000000
H 1.0 -1.2192286367 0.9143332802 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6632196601 0.0000000000 0.0000000000
C 6.0 -0.6632196601 0.0000000000 0.0000000000
H 1.0 1.2192286367 -0.9143332802 0.0000000000
H 1.0 -1.2192286367 -0.9143332802 0.0000000000
H 1.0 1.2192286367 0.9143332802 0.0000000000
H 1.0 -1.2192286367 0.9143332802 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3264393 * 1.0701174 * 2.0927534 *
2 C 1.3264393 * 0.0000000 2.0927534 * 1.0701174 *
3 H 1.0701174 * 2.0927534 * 0.0000000 2.4384573 *
4 H 2.0927534 * 1.0701174 * 2.4384573 * 0.0000000
5 H 1.0701174 * 2.0927534 * 1.8286666 * 3.0479658
6 H 2.0927534 * 1.0701174 * 3.0479658 1.8286666 *
H H
1 C 1.0701174 * 2.0927534 *
2 C 2.0927534 * 1.0701174 *
3 H 1.8286666 * 3.0479658
4 H 3.0479658 1.8286666 *
5 H 0.0000000 2.4384573 *
6 H 2.4384573 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.99%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111345
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 91.92%, TOTAL = 100.58%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038115077 -78.038115077 0.005517119 0.008148556
2 1 0 -78.038553141 -0.000438064 0.002033967 0.001624324
3 2 0 -78.038581742 -0.000028601 0.000303097 0.000389601
4 3 0 -78.038582516 -0.000000774 0.000055608 0.000063339
5 4 0 -78.038582543 -0.000000027 0.000014459 0.000009843
6 5 0 -78.038582544 -0.000000001 0.000002917 0.000001997
-----------------
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 -78.0385825442 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 127.88%, TOTAL = 101.43%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.42%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 104.54%, TOTAL = 100.71%
NSERCH= 6 ENERGY= -78.0385825
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0189469 0.0000000 0.0000000
2 C 6.0 -0.0189469 0.0000000 0.0000000
3 H 1.0 -0.0032835 0.0033536 0.0000000
4 H 1.0 0.0032835 0.0033536 0.0000000
5 H 1.0 -0.0032835 -0.0033536 0.0000000
6 H 1.0 0.0032835 -0.0033536 0.0000000
MAXIMUM GRADIENT = 0.0189469 RMS GRADIENT = 0.0066919
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0024109148
PREDICTED ENERGY CHANGE WAS -0.0020064070 RATIO= 1.202
GDIIS STEP HAS LENGTH = 0.038289
RADIUS OF STEP TAKEN= 0.03829 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.68%
1NSERCH= 7
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6566259454 0.0000000000 0.0000000000
H 1.0 -1.2282227555 0.9143515958 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6566259454 0.0000000000 0.0000000000
C 6.0 -0.6566259454 0.0000000000 0.0000000000
H 1.0 1.2282227555 -0.9143515958 0.0000000000
H 1.0 -1.2282227555 -0.9143515958 0.0000000000
H 1.0 1.2282227555 0.9143515958 0.0000000000
H 1.0 -1.2282227555 0.9143515958 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3132519 * 1.0783143 * 2.0949209 *
2 C 1.3132519 * 0.0000000 2.0949209 * 1.0783143 *
3 H 1.0783143 * 2.0949209 * 0.0000000 2.4564455 *
4 H 2.0949209 * 1.0783143 * 2.4564455 * 0.0000000
5 H 1.0783143 * 2.0949209 * 1.8287032 * 3.0623977
6 H 2.0949209 * 1.0783143 * 3.0623977 1.8287032 *
H H
1 C 1.0783143 * 2.0949209 *
2 C 2.0949209 * 1.0783143 *
3 H 1.8287032 * 3.0623977
4 H 3.0623977 1.8287032 *
5 H 0.0000000 2.4564455 *
6 H 2.4564455 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.51%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111271
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.29%, TOTAL = 100.94%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038666107 -78.038666107 0.003306869 0.002932189
2 1 0 -78.038795316 -0.000129209 0.001877826 0.000997235
3 2 0 -78.038805658 -0.000010342 0.000248503 0.000238812
4 3 0 -78.038805856 -0.000000198 0.000058718 0.000056309
5 4 0 -78.038805874 -0.000000018 0.000011956 0.000009156
6 5 0 -78.038805875 0.000000000 0.000002603 0.000001081
-----------------
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 -78.0388058746 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 82.53%, TOTAL = 100.43%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.31%, TOTAL = 100.69%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 81.84%, TOTAL = 99.48%
NSERCH= 7 ENERGY= -78.0388059
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0065141 0.0000000 0.0000000
2 C 6.0 0.0065141 0.0000000 0.0000000
3 H 1.0 0.0013434 -0.0007020 0.0000000
4 H 1.0 -0.0013434 -0.0007020 0.0000000
5 H 1.0 0.0013434 0.0007020 0.0000000
6 H 1.0 -0.0013434 0.0007020 0.0000000
MAXIMUM GRADIENT = 0.0065141 RMS GRADIENT = 0.0022859
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002233304
PREDICTED ENERGY CHANGE WAS -0.0003369281 RATIO= 0.663
GDIIS STEP HAS LENGTH = 0.015122
RADIUS OF STEP TAKEN= 0.01512 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.45%
1NSERCH= 8
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582677375 0.0000000000 0.0000000000
H 1.0 -1.2245279157 0.9153559588 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582677375 0.0000000000 0.0000000000
C 6.0 -0.6582677375 0.0000000000 0.0000000000
H 1.0 1.2245279157 -0.9153559588 0.0000000000
H 1.0 -1.2245279157 -0.9153559588 0.0000000000
H 1.0 1.2245279157 0.9153559588 0.0000000000
H 1.0 -1.2245279157 0.9153559588 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3165355 * 1.0763490 * 2.0935128 *
2 C 1.3165355 * 0.0000000 2.0935128 * 1.0763490 *
3 H 1.0763490 * 2.0935128 * 0.0000000 2.4490558 *
4 H 2.0935128 * 1.0763490 * 2.4490558 * 0.0000000
5 H 1.0763490 * 2.0935128 * 1.8307119 * 3.0576757
6 H 2.0935128 * 1.0763490 * 3.0576757 1.8307119 *
H H
1 C 1.0763490 * 2.0935128 *
2 C 2.0935128 * 1.0763490 *
3 H 1.8307119 * 3.0576757
4 H 3.0576757 1.8307119 *
5 H 0.0000000 2.4490558 *
6 H 2.4490558 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.28%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 114.05%, TOTAL = 99.68%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038831112 -78.038831112 0.000839473 0.000770899
2 1 0 -78.038840644 -0.000009531 0.000512881 0.000259944
3 2 0 -78.038841421 -0.000000777 0.000062238 0.000060045
4 3 0 -78.038841434 -0.000000013 0.000016629 0.000014708
5 4 0 -78.038841435 -0.000000001 0.000002962 0.000002049
6 5 0 -78.038841435 0.000000000 0.000000629 0.000000228
-----------------
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 -78.0388414349 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 99.89%, TOTAL = 99.69%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 124.02%, TOTAL = 99.88%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.37%, TOTAL = 100.04%
NSERCH= 8 ENERGY= -78.0388414
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0001566 0.0000000 0.0000000
2 C 6.0 -0.0001566 0.0000000 0.0000000
3 H 1.0 -0.0000239 0.0000352 0.0000000
4 H 1.0 0.0000239 0.0000352 0.0000000
5 H 1.0 -0.0000239 -0.0000352 0.0000000
6 H 1.0 0.0000239 -0.0000352 0.0000000
MAXIMUM GRADIENT = 0.0001566 RMS GRADIENT = 0.0000559
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000355603
PREDICTED ENERGY CHANGE WAS -0.0000359274 RATIO= 0.990
GDIIS STEP HAS LENGTH = 0.000061
RADIUS OF STEP TAKEN= 0.00006 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.02%
1NSERCH= 9
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582525518 0.0000000000 0.0000000000
H 1.0 -1.2245331867 0.9153669464 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582525518 0.0000000000 0.0000000000
C 6.0 -0.6582525518 0.0000000000 0.0000000000
H 1.0 1.2245331867 -0.9153669464 0.0000000000
H 1.0 -1.2245331867 -0.9153669464 0.0000000000
H 1.0 1.2245331867 0.9153669464 0.0000000000
H 1.0 -1.2245331867 0.9153669464 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3165051 * 1.0763691 * 2.0935087 *
2 C 1.3165051 * 0.0000000 2.0935087 * 1.0763691 *
3 H 1.0763691 * 2.0935087 * 0.0000000 2.4490664 *
4 H 2.0935087 * 1.0763691 * 2.4490664 * 0.0000000
5 H 1.0763691 * 2.0935087 * 1.8307339 * 3.0576973
6 H 2.0935087 * 1.0763691 * 3.0576973 1.8307339 *
H H
1 C 1.0763691 * 2.0935087 *
2 C 2.0935087 * 1.0763691 *
3 H 1.8307339 * 3.0576973
4 H 3.0576973 1.8307339 *
5 H 0.0000000 2.4490664 *
6 H 2.4490664 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.89%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.03 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 78.05%, TOTAL = 99.37%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038841445 -78.038841445 0.000008232 0.000006517
2 1 0 -78.038841445 -0.000000001 0.000003836 0.000002139
3 2 0 -78.038841445 0.000000000 0.000000602 0.000000571
-----------------
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 -78.0388414454 AFTER 3 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 96.41%, TOTAL = 99.34%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 132.79%, TOTAL = 99.58%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 103.54%, TOTAL = 99.74%
NSERCH= 9 ENERGY= -78.0388414
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000994 0.0000000 0.0000000
2 C 6.0 -0.0000994 0.0000000 0.0000000
3 H 1.0 -0.0000156 0.0000232 0.0000000
4 H 1.0 0.0000156 0.0000232 0.0000000
5 H 1.0 -0.0000156 -0.0000232 0.0000000
6 H 1.0 0.0000156 -0.0000232 0.0000000
MAXIMUM GRADIENT = 0.0000994 RMS GRADIENT = 0.0000356
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000000105
PREDICTED ENERGY CHANGE WAS -0.0000000105 RATIO= 1.003
GDIIS STEP HAS LENGTH = 0.000113
RADIUS OF STEP TAKEN= 0.00011 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.73%
1NSERCH= 10
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582250021 0.0000000000 0.0000000000
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 1.2245429550 -0.9153875876 0.0000000000
H 1.0 -1.2245429550 -0.9153875876 0.0000000000
H 1.0 1.2245429550 0.9153875876 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 *
2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 *
3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 *
4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000
5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376
6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 *
H H
1 C 1.0764063 * 2.0935018 *
2 C 2.0935018 * 1.0764063 *
3 H 1.8307752 * 3.0577376
4 H 3.0577376 1.8307752 *
5 H 0.0000000 2.4490859 *
6 H 2.4490859 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.61%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111301
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.05 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 116.92%, TOTAL = 99.99%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -78.038841451 -78.038841451 0.000015046 0.000011897
2 1 0 -78.038841453 -0.000000002 0.000006952 0.000003855
3 2 0 -78.038841453 0.000000000 0.000001078 0.000001009
-----------------
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 -78.0388414528 AFTER 3 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 95.65%, TOTAL = 99.95%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 131.89%, TOTAL = 100.15%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS.
USING 1056428 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.06 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 82.06%, TOTAL = 99.44%
NSERCH= 10 ENERGY= -78.0388415
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000048 0.0000000 0.0000000
2 C 6.0 0.0000048 0.0000000 0.0000000
3 H 1.0 -0.0000002 0.0000009 0.0000000
4 H 1.0 0.0000002 0.0000009 0.0000000
5 H 1.0 -0.0000002 -0.0000009 0.0000000
6 H 1.0 0.0000002 -0.0000009 0.0000000
MAXIMUM GRADIENT = 0.0000048 RMS GRADIENT = 0.0000016
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
ethene
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.6582250021 0.0000000000 0.0000000000
C 6.0 -0.6582250021 0.0000000000 0.0000000000
H 1.0 1.2245429550 -0.9153875876 0.0000000000
H 1.0 -1.2245429550 -0.9153875876 0.0000000000
H 1.0 1.2245429550 0.9153875876 0.0000000000
H 1.0 -1.2245429550 0.9153875876 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C H H
1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 *
2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 *
3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 *
4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000
5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376
6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 *
H H
1 C 1.0764063 * 2.0935018 *
2 C 2.0935018 * 1.0764063 *
3 H 1.8307752 * 3.0577376
4 H 3.0577376 1.8307752 *
5 H 0.0000000 2.4490859 *
6 H 2.4490859 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 33.6926493139
ELECTRONIC ENERGY = -111.7314907667
TOTAL ENERGY = -78.0388414528
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-11.2245 -11.2227 -1.0333 -0.7886 -0.6399
AG B3U AG B3U B2U
1 C 1 S 0.703748 0.704266 -0.158461 -0.119976 0.000000
2 C 1 S 0.019157 0.019611 0.299918 0.234177 0.000000
3 C 1 X 0.000179 -0.000083 -0.112329 0.164672 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.316597
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.005247 -0.011148 0.221943 0.228377 0.000000
7 C 1 X -0.000663 0.001851 -0.009213 0.057647 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.120642
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.001219 -0.000773 0.014349 -0.004602 0.000000
11 C 1 YY -0.001572 -0.000923 -0.004670 0.013371 0.000000
12 C 1 ZZ -0.001856 -0.001756 -0.012860 -0.010511 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.007321
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.703748 -0.704266 -0.158461 0.119976 0.000000
17 C 2 S 0.019157 -0.019611 0.299918 -0.234177 0.000000
18 C 2 X -0.000179 -0.000083 0.112329 0.164672 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.316597
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S -0.005247 0.011148 0.221943 -0.228377 0.000000
22 C 2 X 0.000663 0.001851 0.009213 0.057647 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.120642
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.001219 0.000773 0.014349 0.004602 0.000000
26 C 2 YY -0.001572 0.000923 -0.004670 -0.013371 0.000000
27 C 2 ZZ -0.001856 0.001756 -0.012860 0.010511 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.007321
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.000174 -0.000188 0.085525 0.149819 -0.159266
32 H 3 S 0.001428 0.001381 0.020572 0.075950 -0.115849
33 H 3 X -0.000030 0.000135 -0.005872 -0.004661 0.006552
34 H 3 Y -0.000102 -0.000251 0.007493 0.010391 -0.006303
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S -0.000174 0.000188 0.085525 -0.149819 -0.159266
37 H 4 S 0.001428 -0.001381 0.020572 -0.075950 -0.115849
38 H 4 X 0.000030 0.000135 0.005872 -0.004661 -0.006552
39 H 4 Y -0.000102 0.000251 0.007493 -0.010391 -0.006303
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.000174 -0.000188 0.085525 0.149819 0.159266
42 H 5 S 0.001428 0.001381 0.020572 0.075950 0.115849
43 H 5 X -0.000030 0.000135 -0.005872 -0.004661 -0.006552
44 H 5 Y 0.000102 0.000251 -0.007493 -0.010391 -0.006303
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.000174 0.000188 0.085525 -0.149819 0.159266
47 H 6 S 0.001428 -0.001381 0.020572 -0.075950 0.115849
48 H 6 X 0.000030 0.000135 0.005872 -0.004661 0.006552
49 H 6 Y 0.000102 -0.000251 -0.007493 0.010391 -0.006303
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-0.5851 -0.5003 -0.3745 0.1828 0.2664
AG B1G B1U B2G AG
1 C 1 S 0.012013 0.000000 0.000000 0.000000 -0.077473
2 C 1 S -0.027258 0.000000 0.000000 0.000000 0.079197
3 C 1 X 0.406329 0.000000 0.000000 0.000000 0.144819
4 C 1 Y 0.000000 0.300053 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.374609 0.339840 0.000000
6 C 1 S 0.007701 0.000000 0.000000 0.000000 1.501850
7 C 1 X 0.146971 0.000000 0.000000 0.000000 0.651375
8 C 1 Y 0.000000 0.181282 0.000000 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.301213 0.736565 0.000000
10 C 1 XX -0.013791 0.000000 0.000000 0.000000 0.004239
11 C 1 YY 0.023561 0.000000 0.000000 0.000000 -0.006899
12 C 1 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684
13 C 1 XY 0.000000 0.031716 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.026684 0.022046 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.012013 0.000000 0.000000 0.000000 -0.077473
17 C 2 S -0.027258 0.000000 0.000000 0.000000 0.079197
18 C 2 X -0.406329 0.000000 0.000000 0.000000 -0.144819
19 C 2 Y 0.000000 -0.300053 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.374609 -0.339840 0.000000
21 C 2 S 0.007701 0.000000 0.000000 0.000000 1.501850
22 C 2 X -0.146971 0.000000 0.000000 0.000000 -0.651375
23 C 2 Y 0.000000 -0.181282 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.301213 -0.736565 0.000000
25 C 2 XX -0.013791 0.000000 0.000000 0.000000 0.004239
26 C 2 YY 0.023561 0.000000 0.000000 0.000000 -0.006899
27 C 2 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684
28 C 2 XY 0.000000 0.031716 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.026684 0.022046 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.126171 -0.191627 0.000000 0.000000 -0.012747
32 H 3 S 0.105844 -0.167128 0.000000 0.000000 -1.042259
33 H 3 X 0.002108 0.005092 0.000000 0.000000 0.006679
34 H 3 Y 0.006785 -0.005637 0.000000 0.000000 -0.000086
35 H 3 Z 0.000000 0.000000 0.008412 0.014036 0.000000
36 H 4 S 0.126171 0.191627 0.000000 0.000000 -0.012747
37 H 4 S 0.105844 0.167128 0.000000 0.000000 -1.042259
38 H 4 X -0.002108 0.005092 0.000000 0.000000 -0.006679
39 H 4 Y 0.006785 0.005637 0.000000 0.000000 -0.000086
40 H 4 Z 0.000000 0.000000 0.008412 -0.014036 0.000000
41 H 5 S 0.126171 0.191627 0.000000 0.000000 -0.012747
42 H 5 S 0.105844 0.167128 0.000000 0.000000 -1.042259
43 H 5 X 0.002108 -0.005092 0.000000 0.000000 0.006679
44 H 5 Y -0.006785 -0.005637 0.000000 0.000000 0.000086
45 H 5 Z 0.000000 0.000000 0.008412 0.014036 0.000000
46 H 6 S 0.126171 -0.191627 0.000000 0.000000 -0.012747
47 H 6 S 0.105844 -0.167128 0.000000 0.000000 -1.042259
48 H 6 X -0.002108 -0.005092 0.000000 0.000000 -0.006679
49 H 6 Y -0.006785 0.005637 0.000000 0.000000 0.000086
50 H 6 Z 0.000000 0.000000 0.008412 -0.014036 0.000000
11 12 13 14 15
0.2931 0.3112 0.3921 0.4957 0.6561
B2U B3U B1G B3U AG
1 C 1 S 0.000000 -0.107703 0.000000 -0.065567 0.024097
2 C 1 S 0.000000 0.099134 0.000000 0.000598 0.212258
3 C 1 X 0.000000 0.100998 0.000000 -0.127037 -0.534950
4 C 1 Y 0.252599 0.000000 0.247947 0.000000 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S 0.000000 1.963700 0.000000 3.188323 0.180749
7 C 1 X 0.000000 0.159797 0.000000 -3.025175 1.018572
8 C 1 Y 0.803941 0.000000 1.951295 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.000000 -0.003378 0.000000 0.005393 0.079727
11 C 1 YY 0.000000 0.002315 0.000000 0.024184 -0.006474
12 C 1 ZZ 0.000000 -0.011509 0.000000 -0.011888 0.001324
13 C 1 XY -0.021777 0.000000 0.024745 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.107703 0.000000 0.065567 0.024097
17 C 2 S 0.000000 -0.099134 0.000000 -0.000598 0.212258
18 C 2 X 0.000000 0.100998 0.000000 -0.127037 0.534950
19 C 2 Y 0.252599 0.000000 -0.247947 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 2 S 0.000000 -1.963700 0.000000 -3.188323 0.180749
22 C 2 X 0.000000 0.159797 0.000000 -3.025175 -1.018572
23 C 2 Y 0.803941 0.000000 -1.951295 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.003378 0.000000 -0.005393 0.079727
26 C 2 YY 0.000000 -0.002315 0.000000 -0.024184 -0.006474
27 C 2 ZZ 0.000000 0.011509 0.000000 0.011888 0.001324
28 C 2 XY 0.021777 0.000000 0.024745 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.040384 -0.014617 -0.039200 0.080722 -0.094990
32 H 3 S 1.100567 -1.087767 1.666937 0.584452 -0.061551
33 H 3 X 0.003330 0.000439 -0.008713 -0.006039 0.031358
34 H 3 Y 0.003178 -0.001525 0.006845 -0.006240 -0.008729
35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 4 S 0.040384 0.014617 0.039200 -0.080722 -0.094990
37 H 4 S 1.100567 1.087767 -1.666937 -0.584452 -0.061551
38 H 4 X -0.003330 0.000439 -0.008713 -0.006039 -0.031358
39 H 4 Y 0.003178 0.001525 -0.006845 0.006240 -0.008729
40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 5 S -0.040384 -0.014617 0.039200 0.080722 -0.094990
42 H 5 S -1.100567 -1.087767 -1.666937 0.584452 -0.061551
43 H 5 X -0.003330 0.000439 0.008713 -0.006039 0.031358
44 H 5 Y 0.003178 0.001525 0.006845 0.006240 0.008729
45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 6 S -0.040384 0.014617 -0.039200 -0.080722 -0.094990
47 H 6 S -1.100567 1.087767 1.666937 -0.584452 -0.061551
48 H 6 X 0.003330 0.000439 0.008713 -0.006039 -0.031358
49 H 6 Y 0.003178 -0.001525 -0.006845 -0.006240 0.008729
50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18
0.7641 0.7725 0.8511
B2U B1U AG
1 C 1 S 0.000000 0.000000 -0.041741
2 C 1 S 0.000000 0.000000 -0.769043
3 C 1 X 0.000000 0.000000 0.002752
4 C 1 Y -0.394504 0.000000 0.000000
5 C 1 Z 0.000000 0.735142 0.000000
6 C 1 S 0.000000 0.000000 1.505023
7 C 1 X 0.000000 0.000000 0.360520
8 C 1 Y 0.770561 0.000000 0.000000
9 C 1 Z 0.000000 -0.641132 0.000000
10 C 1 XX 0.000000 0.000000 -0.095510
11 C 1 YY 0.000000 0.000000 -0.173073
12 C 1 ZZ 0.000000 0.000000 0.042738
13 C 1 XY -0.083016 0.000000 0.000000
14 C 1 XZ 0.000000 -0.069938 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000
16 C 2 S 0.000000 0.000000 -0.041741
17 C 2 S 0.000000 0.000000 -0.769043
18 C 2 X 0.000000 0.000000 -0.002752
19 C 2 Y -0.394504 0.000000 0.000000
20 C 2 Z 0.000000 0.735142 0.000000
21 C 2 S 0.000000 0.000000 1.505023
22 C 2 X 0.000000 0.000000 -0.360520
23 C 2 Y 0.770561 0.000000 0.000000
24 C 2 Z 0.000000 -0.641132 0.000000
25 C 2 XX 0.000000 0.000000 -0.095510
26 C 2 YY 0.000000 0.000000 -0.173073
27 C 2 ZZ 0.000000 0.000000 0.042738
28 C 2 XY 0.083016 0.000000 0.000000
29 C 2 XZ 0.000000 0.069938 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000
31 H 3 S 0.385751 0.000000 -0.383023
32 H 3 S 0.074761 0.000000 -0.237745
33 H 3 X 0.020271 0.000000 -0.005159
34 H 3 Y 0.023929 0.000000 0.021516
35 H 3 Z 0.000000 0.006087 0.000000
36 H 4 S 0.385751 0.000000 -0.383023
37 H 4 S 0.074761 0.000000 -0.237745
38 H 4 X -0.020271 0.000000 0.005159
39 H 4 Y 0.023929 0.000000 0.021516
40 H 4 Z 0.000000 0.006087 0.000000
41 H 5 S -0.385751 0.000000 -0.383023
42 H 5 S -0.074761 0.000000 -0.237745
43 H 5 X -0.020271 0.000000 -0.005159
44 H 5 Y 0.023929 0.000000 -0.021516
45 H 5 Z 0.000000 0.006087 0.000000
46 H 6 S -0.385751 0.000000 -0.383023
47 H 6 S -0.074761 0.000000 -0.237745
48 H 6 X 0.020271 0.000000 0.005159
49 H 6 Y 0.023929 0.000000 -0.021516
50 H 6 Z 0.000000 0.006087 0.000000
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -170.7250926484
TWO ELECTRON ENERGY = 58.9936018817
NUCLEAR REPULSION ENERGY = 33.6926493139
------------------
TOTAL ENERGY = -78.0388414528
ELECTRON-ELECTRON POTENTIAL ENERGY = 58.9936018817
NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.7103556615
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6926493139
------------------
TOTAL POTENTIAL ENERGY = -156.0241044659
TOTAL KINETIC ENERGY = 77.9852630131
VIRIAL RATIO (V/T) = 2.0006870329
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -52.7379011808
BARE H ENERGY= -170.7250926484
ELECTRONIC ENERGY = -111.7314969146
KINETIC ENERGY= 77.9852630131
N-N REPULSION= 33.6926493139
TOTAL ENERGY= -78.0388476007
SIGMA PART(1+2)= -104.4968591046
(K,V1,2)= 76.0331077940 -233.0379542029 52.5079873043
PI PART(1+2)= -7.2346378100
(K,V1,2)= 1.9521552191 -15.6724014586 6.4856084295
SIGMA SKELETON, ERROR= -70.8042097907 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 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.999554 0.999739 0.863528 0.613189 0.587376
2 0.999554 0.999739 0.863528 0.613189 0.587376
3 0.000223 0.000131 0.068236 0.193406 0.206312
4 0.000223 0.000131 0.068236 0.193406 0.206312
5 0.000223 0.000131 0.068236 0.193406 0.206312
6 0.000223 0.000131 0.068236 0.193406 0.206312
6 7 8
2.000000 2.000000 2.000000
1 0.725768 0.469875 0.995336
2 0.725768 0.469875 0.995336
3 0.137116 0.265062 0.002332
4 0.137116 0.265062 0.002332
5 0.137116 0.265062 0.002332
6 0.137116 0.265062 0.002332
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99659 1.98129
2 C 1 S 0.66739 0.35150
3 C 1 X 0.76063 0.66321
4 C 1 Y 0.70421 0.60845
5 C 1 Z 0.50735 0.46833
6 C 1 S 0.55583 0.32809
7 C 1 X 0.21349 0.36472
8 C 1 Y 0.33657 0.46064
9 C 1 Z 0.47963 0.50314
10 C 1 XX 0.01773 0.18300
11 C 1 YY 0.01018 0.16210
12 C 1 ZZ -0.02006 0.10120
13 C 1 XY 0.01648 0.03376
14 C 1 XZ 0.00835 0.01306
15 C 1 YZ 0.00000 0.00000
16 C 2 S 1.99659 1.98129
17 C 2 S 0.66739 0.35150
18 C 2 X 0.76063 0.66321
19 C 2 Y 0.70421 0.60845
20 C 2 Z 0.50735 0.46833
21 C 2 S 0.55583 0.32809
22 C 2 X 0.21349 0.36472
23 C 2 Y 0.33657 0.46064
24 C 2 Z 0.47963 0.50314
25 C 2 XX 0.01773 0.18300
26 C 2 YY 0.01018 0.16210
27 C 2 ZZ -0.02006 0.10120
28 C 2 XY 0.01648 0.03376
29 C 2 XZ 0.00835 0.01306
30 C 2 YZ 0.00000 0.00000
31 H 3 S 0.53513 0.49265
32 H 3 S 0.32398 0.36167
33 H 3 X 0.00383 0.00933
34 H 3 Y 0.00755 0.01738
35 H 3 Z 0.00233 0.00773
36 H 4 S 0.53513 0.49265
37 H 4 S 0.32398 0.36167
38 H 4 X 0.00383 0.00933
39 H 4 Y 0.00755 0.01738
40 H 4 Z 0.00233 0.00773
41 H 5 S 0.53513 0.49265
42 H 5 S 0.32398 0.36167
43 H 5 X 0.00383 0.00933
44 H 5 Y 0.00755 0.01738
45 H 5 Z 0.00233 0.00773
46 H 6 S 0.53513 0.49265
47 H 6 S 0.32398 0.36167
48 H 6 X 0.00383 0.00933
49 H 6 Y 0.00755 0.01738
50 H 6 Z 0.00233 0.00773
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.8707941
2 0.6448725 4.8707941
3 0.4100019 -0.0406521 0.5366725
4 -0.0406521 0.4100019 -0.0047323 0.5366725
5 0.4100019 -0.0406521 -0.0318079 0.0033349 0.5366725
6 -0.0406521 0.4100019 0.0033349 -0.0318079 -0.0047323
6
6 0.5366725
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.254366 -0.254366 6.222494 -0.222494
2 C 6.254366 -0.254366 6.222494 -0.222494
3 H 0.872817 0.127183 0.888753 0.111247
4 H 0.872817 0.127183 0.888753 0.111247
5 H 0.872817 0.127183 0.888753 0.111247
6 H 0.872817 0.127183 0.888753 0.111247
-------------------------------
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 1.316 1.969 1 3 1.076 0.975 1 5 1.076 0.975
2 4 1.076 0.975 2 6 1.076 0.975
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.893 3.893 0.000
2 C 3.893 3.893 0.000
3 H 0.958 0.958 0.000
4 H 0.958 0.958 0.000
5 H 0.958 0.958 0.000
6 H 0.958 0.958 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 ......
CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 229.92%, TOTAL = 99.90%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.88%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.0388414528
-4.756570055E-06 0.000000000E+00 0.000000000E+00 4.756570055E-06 0.000000000E+00
0.000000000E+00-1.794098796E-07 9.449353728E-07 0.000000000E+00 1.794098796E-07
9.449353728E-07 0.000000000E+00-1.794098796E-07-9.449353728E-07 0.000000000E+00
1.794098796E-07-9.449353728E-07 0.000000000E+00
4.515083418E-15 0.000000000E+00-3.692858540E-33
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.86%
I/O STATISTICS:
DATA READ TOTAL = 55.773 MB, DATA WRITTEN TOTAL = 14.387 MB
1065726 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF FIREFLY TERMINATED NORMALLY 21:09:21 LT 7-JUL-2012