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|
Running on host cadenza
******************************************************
* Firefly version 8.0.1, build number 8540 *
* Compiled on Wednesday, 01-01-2014, 12:52:07 *
*Code development and Intel/AMD specific optimization*
* Copyright (c) 1994, 2014 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 is not a free software and is provided *
*exclusively to its registered users under the terms *
* of Firefly package license agreement *
* Unauthorized use of Firefly is strongly prohibited *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
******************************************************
* PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, *
* US GAMESS 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) *
******************************************************
Pentium 4 / Linux Firefly version running under Linux.
Running on AMD CPU : CPU Generation 15, Family 15, Model 107, Stepping 2
CPU Brand String : AMD Athlon(tm) X2 Dual Core Processor BE-2350
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64
Data cache size : L1 64 KB, L2 512 KB, L3 0 KB
max # of cores/package : 2
Operating System successfully passed SSE support test.
Warning: this Firefly version was not optimized for this CPU type!
The overall performance degradation is expected.
For better performance, use Pentium II/Athlon optimized Firefly version.
PARALLEL VERSION (OpenMPI) RUNNING IN SERIAL MODE USING SINGLE PROCESS
EXECUTION OF FIREFLY BEGUN 20:18:41 9-MAY-2014
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL UNITS=ANGS SCFTYP=RHF RUNTYP=optimize $END
INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DFT DFTTYP=B3LYP $END
INPUT CARD> $DATA
INPUT CARD>divinylbenzene
INPUT CARD>cnh 2
INPUT CARD>
INPUT CARD> C 6 -0.29126593 -1.36424454 0.00000000
INPUT CARD> C 6 -1.32704602 -0.42995272 0.00000000
INPUT CARD> C 6 -1.03575481 0.93441021 0.00000000
INPUT CARD> H 1 -2.37312674 -0.76885967 0.00000000
INPUT CARD> H 1 -1.85222338 1.67097105 0.00000000
INPUT CARD> C 6 0.61280896 2.87030233 0.00000000
INPUT CARD> H 1 1.63138838 3.19801551 0.00000000
INPUT CARD> C 6 -0.38987895 3.78199526 0.00000000
INPUT CARD> H 1 -1.41038749 3.46033966 0.00000000
INPUT CARD> H 1 -0.16025589 4.82706619 0.00000000
INPUT CARD> $END
20000000 WORDS OF MEMORY AVAILABLE
This job is executing on 1 unique host(s)
Minimum number of processes per host is: 1
Maximum number of processes per host is: 1
Warning: running without fastdiag runtime extension!
Creating thread pool to serve up to 128 threads.
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
divinylbenzene
THE POINT GROUP OF THE MOLECULE IS CNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.5504127973 2.5780483608 0.0000000000
C 6.0 -0.5504127973 -2.5780483608 0.0000000000
C 6.0 2.5077533509 0.8124928285 0.0000000000
C 6.0 -2.5077533509 -0.8124928285 0.0000000000
C 6.0 1.9572927814 -1.7657792570 0.0000000000
C 6.0 -1.9572927814 1.7657792570 0.0000000000
H 1.0 4.4845592727 1.4529340993 0.0000000000
H 1.0 -4.4845592727 -1.4529340993 0.0000000000
H 1.0 3.5001946563 -3.1576774179 0.0000000000
H 1.0 -3.5001946563 3.1576774179 0.0000000000
C 6.0 -1.1580410172 -5.4240849056 0.0000000000
C 6.0 1.1580410172 5.4240849056 0.0000000000
H 1.0 -3.0828770178 -6.0433730184 0.0000000000
H 1.0 3.0828770178 6.0433730184 0.0000000000
C 6.0 0.7367643839 -7.1469347283 0.0000000000
C 6.0 -0.7367643839 7.1469347283 0.0000000000
H 1.0 2.6652458926 -6.5390937818 0.0000000000
H 1.0 -2.6652458926 6.5390937818 0.0000000000
H 1.0 0.3028397200 -9.1218324237 0.0000000000
H 1.0 -0.3028397200 9.1218324237 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.7899814 * 1.3948984 * 2.4162114 *
2 C 2.7899814 * 0.0000000 2.4162114 * 1.3948984 *
3 C 1.3948984 * 2.4162114 * 0.0000000 2.7899179 *
4 C 2.4162114 * 1.3948984 * 2.7899179 * 0.0000000
5 C 2.4162114 * 1.3948984 * 1.3951117 * 2.4160516 *
6 C 1.3948984 * 2.4162114 * 2.4160516 * 1.3951117 *
7 H 2.1653239 * 3.4130810 1.0996103 * 3.8895282
8 H 3.4130810 2.1653239 * 3.8895282 1.0996103 *
9 H 3.4130810 2.1653239 * 2.1655697 * 3.4128991
10 H 2.1653239 * 3.4130810 3.4128991 2.1655697 *
11 C 4.3299814 1.5400000 * 3.8281485 2.5427231 *
12 C 1.5400000 * 4.3299814 2.5427231 * 3.8281485
13 H 4.9508400 2.2712649 * 4.6812912 2.7847434 *
14 H 2.2712649 * 4.9508400 2.7847434 * 4.6812912
15 C 5.1471845 2.5118672 * 4.3149494 3.7661679
16 C 2.5118672 * 5.1471845 3.7661679 4.3149494
17 H 4.9526807 2.6998591 * 3.8911850 4.0837222
18 H 2.6998591 * 4.9526807 4.0837222 3.8911850
19 H 6.1926967 3.4921348 5.3849463 4.6418395
20 H 3.4921348 6.1926967 4.6418395 5.3849463
C C H H
1 C 2.4162114 * 1.3948984 * 2.1653239 * 3.4130810
2 C 1.3948984 * 2.4162114 * 3.4130810 2.1653239 *
3 C 1.3951117 * 2.4160516 * 1.0996103 * 3.8895282
4 C 2.4160516 * 1.3951117 * 3.8895282 1.0996103 *
5 C 0.0000000 2.7899179 * 2.1655697 * 3.4128991
6 C 2.7899179 * 0.0000000 3.4128991 2.1655697 *
7 H 2.1655697 * 3.4128991 0.0000000 4.9891385
8 H 3.4128991 2.1655697 * 4.9891385 0.0000000
9 H 1.0996103 * 3.8895282 2.4948175 * 4.3205773
10 H 3.8895282 1.0996103 * 4.3205773 2.4948175 *
11 C 2.5427231 * 3.8281485 4.7073678 2.7413099 *
12 C 3.8281485 2.5427231 * 2.7413099 * 4.7073678
13 H 3.4982227 4.1751313 5.6366870 2.5398767 *
14 H 4.1751313 3.4982227 2.5398767 * 5.6366870
15 C 2.9199137 * 4.9271607 4.9642273 4.0881764
16 C 4.9271607 2.9199137 * 4.0881764 4.9642273
17 H 2.5535601 * 5.0296559 4.3373948 4.6431718
18 H 5.0296559 2.5535601 * 4.6431718 4.3373948
19 H 3.9898959 5.8843056 6.0175729 4.7840430
20 H 5.8843056 3.9898959 4.7840430 6.0175729
H H C C
1 C 3.4130810 2.1653239 * 4.3299814 1.5400000 *
2 C 2.1653239 * 3.4130810 1.5400000 * 4.3299814
3 C 2.1655697 * 3.4128991 3.8281485 2.5427231 *
4 C 3.4128991 2.1655697 * 2.5427231 * 3.8281485
5 C 1.0996103 * 3.8895282 2.5427231 * 3.8281485
6 C 3.8895282 1.0996103 * 3.8281485 2.5427231 *
7 H 2.4948175 * 4.3205773 4.7073678 2.7413099 *
8 H 4.3205773 2.4948175 * 2.7413099 * 4.7073678
9 H 0.0000000 4.9891385 2.7413099 * 4.7073678
10 H 4.9891385 0.0000000 4.7073678 2.7413099 *
11 C 2.7413099 * 4.7073678 0.0000000 5.8699814
12 C 4.7073678 2.7413099 * 5.8699814 0.0000000
13 H 3.8036056 4.8739920 1.0700000 * 6.4700002
14 H 4.8739920 3.8036056 6.4700002 1.0700000 *
15 C 2.5680488 * 5.8959193 1.3552000 * 6.6560319
16 C 5.8959193 2.5680488 * 6.6560319 1.3552000 *
17 H 1.8431112 * 6.0807055 2.1074790 * 6.3806864
18 H 6.0807055 1.8431112 * 6.3806864 2.1074790 *
19 H 3.5810181 6.8025408 2.1039378 * 7.7106606
20 H 6.8025408 3.5810181 7.7106606 2.1039378 *
H H C C
1 C 4.9508400 2.2712649 * 5.1471845 2.5118672 *
2 C 2.2712649 * 4.9508400 2.5118672 * 5.1471845
3 C 4.6812912 2.7847434 * 4.3149494 3.7661679
4 C 2.7847434 * 4.6812912 3.7661679 4.3149494
5 C 3.4982227 4.1751313 2.9199137 * 4.9271607
6 C 4.1751313 3.4982227 4.9271607 2.9199137 *
7 H 5.6366870 2.5398767 * 4.9642273 4.0881764
8 H 2.5398767 * 5.6366870 4.0881764 4.9642273
9 H 3.8036056 4.8739920 2.5680488 * 5.8959193
10 H 4.8739920 3.8036056 5.8959193 2.5680488 *
11 C 1.0700000 * 6.4700002 1.3552000 * 6.6560319
12 C 6.4700002 1.0700000 * 6.6560319 1.3552000 *
13 H 0.0000000 7.1801758 2.1039377 * 7.0895625
14 H 7.1801758 0.0000000 7.0895625 2.1039377 *
15 C 2.1039377 * 7.0895625 0.0000000 7.6040762
16 C 7.0895625 2.1039377 * 7.6040762 0.0000000
17 H 3.0530664 6.6620218 1.0700000 * 7.4627324
18 H 6.6620218 3.0530664 7.4627324 1.0700000 *
19 H 2.4215275 * 8.1588092 1.0700000 * 8.6266209
20 H 8.1588092 2.4215275 * 8.6266209 1.0700000 *
H H H H
1 C 4.9526807 2.6998591 * 6.1926967 3.4921348
2 C 2.6998591 * 4.9526807 3.4921348 6.1926967
3 C 3.8911850 4.0837222 5.3849463 4.6418395
4 C 4.0837222 3.8911850 4.6418395 5.3849463
5 C 2.5535601 * 5.0296559 3.9898959 5.8843056
6 C 5.0296559 2.5535601 * 5.8843056 3.9898959
7 H 4.3373948 4.6431718 6.0175729 4.7840430
8 H 4.6431718 4.3373948 4.7840430 6.0175729
9 H 1.8431112 * 6.0807055 3.5810181 6.8025408
10 H 6.0807055 1.8431112 * 6.8025408 3.5810181
11 C 2.1074790 * 6.3806864 2.1039378 * 7.7106606
12 C 6.3806864 2.1074790 * 7.7106606 2.1039378 *
13 H 3.0530664 6.6620218 2.4215275 * 8.1588092
14 H 6.6620218 3.0530664 8.1588092 2.4215275 *
15 C 1.0700000 * 7.4627324 1.0700000 * 8.6266209
16 C 7.4627324 1.0700000 * 8.6266209 1.0700000 *
17 H 0.0000000 7.4734580 1.8522339 * 8.4349284
18 H 7.4734580 0.0000000 8.4349284 1.8522339 *
19 H 1.8522339 * 8.4349284 0.0000000 9.6594513
20 H 8.4349284 1.8522339 * 9.6594513 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
3 S 1 71.616837 2.707814 ( 0.154329)
3 S 2 13.045096 2.618880 ( 0.535328)
3 S 3 3.530512 0.816191 ( 0.444635)
4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
C
7 S 7 71.616837 2.707814 ( 0.154329)
7 S 8 13.045096 2.618880 ( 0.535328)
7 S 9 3.530512 0.816191 ( 0.444635)
8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
C
11 S 13 71.616837 2.707814 ( 0.154329)
11 S 14 13.045096 2.618880 ( 0.535328)
11 S 15 3.530512 0.816191 ( 0.444635)
12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
H
14 S 19 3.425251 0.276934 ( 0.154329)
14 S 20 0.623914 0.267839 ( 0.535328)
14 S 21 0.168855 0.083474 ( 0.444635)
H
16 S 22 3.425251 0.276934 ( 0.154329)
16 S 23 0.623914 0.267839 ( 0.535328)
16 S 24 0.168855 0.083474 ( 0.444635)
C
19 S 25 71.616837 2.707814 ( 0.154329)
19 S 26 13.045096 2.618880 ( 0.535328)
19 S 27 3.530512 0.816191 ( 0.444635)
20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
H
22 S 31 3.425251 0.276934 ( 0.154329)
22 S 32 0.623914 0.267839 ( 0.535328)
22 S 33 0.168855 0.083474 ( 0.444635)
C
25 S 34 71.616837 2.707814 ( 0.154329)
25 S 35 13.045096 2.618880 ( 0.535328)
25 S 36 3.530512 0.816191 ( 0.444635)
26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916)
26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684)
26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957)
H
28 S 40 3.425251 0.276934 ( 0.154329)
28 S 41 0.623914 0.267839 ( 0.535328)
28 S 42 0.168855 0.083474 ( 0.444635)
H
30 S 43 3.425251 0.276934 ( 0.154329)
30 S 44 0.623914 0.267839 ( 0.535328)
30 S 45 0.168855 0.083474 ( 0.444635)
TOTAL NUMBER OF SHELLS = 30
TOTAL NUMBER OF BASIS FUNCTIONS = 60
NUMBER OF ELECTRONS = 70
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35
NUMBER OF OCCUPIED ORBITALS (BETA ) = 35
TOTAL NUMBER OF ATOMS = 20
THE NUCLEAR REPULSION ENERGY IS 450.5718153685
$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= 0 FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP CBASE = 09001000 FBASE = 00000000
----------------
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 CNH, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 25 AU = 5 BU = 25 BG = 5
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.09 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 95.05%, TOTAL = 327.38%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F
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 = 40 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
NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2912659300 -1.3642445400 0.0000000000
C 6.0 -1.3270460200 -0.4299527200 0.0000000000
C 6.0 -1.0357548100 0.9344102100 0.0000000000
H 1.0 -2.3731267400 -0.7688596700 0.0000000000
H 1.0 -1.8522233800 1.6709710500 0.0000000000
C 6.0 0.6128089600 2.8703023300 0.0000000000
H 1.0 1.6313883800 3.1980155100 0.0000000000
C 6.0 -0.3898789500 3.7819952600 0.0000000000
H 1.0 -1.4103874900 3.4603396600 0.0000000000
H 1.0 -0.1602558900 4.8270661900 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2912659300 1.3642445400 0.0000000000
C 6.0 -0.2912659300 -1.3642445400 0.0000000000
C 6.0 1.3270460200 0.4299527200 0.0000000000
C 6.0 -1.3270460200 -0.4299527200 0.0000000000
C 6.0 1.0357548100 -0.9344102100 0.0000000000
C 6.0 -1.0357548100 0.9344102100 0.0000000000
H 1.0 2.3731267400 0.7688596700 0.0000000000
H 1.0 -2.3731267400 -0.7688596700 0.0000000000
H 1.0 1.8522233800 -1.6709710500 0.0000000000
H 1.0 -1.8522233800 1.6709710500 0.0000000000
C 6.0 -0.6128089600 -2.8703023300 0.0000000000
C 6.0 0.6128089600 2.8703023300 0.0000000000
H 1.0 -1.6313883800 -3.1980155100 0.0000000000
H 1.0 1.6313883800 3.1980155100 0.0000000000
C 6.0 0.3898789500 -3.7819952600 0.0000000000
C 6.0 -0.3898789500 3.7819952600 0.0000000000
H 1.0 1.4103874900 -3.4603396600 0.0000000000
H 1.0 -1.4103874900 3.4603396600 0.0000000000
H 1.0 0.1602558900 -4.8270661900 0.0000000000
H 1.0 -0.1602558900 4.8270661900 0.0000000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.06 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 111.29%, TOTAL = 248.98%
-------------
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 46280 WORDS.
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.16991466E+00
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS).
11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG
18=BU 19=AG 20=AG 21=BU 22=AU 23=BU 24=BU
25=AG 26=BG 27=BU 28=AG 29=BU 30=AU 31=BU
32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG
39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 69.82%, TOTAL = 220.03%
--------------------
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 35213 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1692 INTEGRALS, CPU TIME= 0.01
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 = 3
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882
II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1386
II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1386
II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1386
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3978
II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 269
II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 269
II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4806
II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4806
II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1549
II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1549
II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1549
II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1147
II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 3786
II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 3786
II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3869
II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 3869
II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 3869
II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 2535
II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1158
II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1158
II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 2587
II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 2587
SCHWARZ INEQUALITY TEST SKIPPED 21587 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354211
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.46 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.46 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.15%, TOTAL = 133.53%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 450.5718153685
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 875 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 37097 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -379.430869843 -379.430869843 0.194546754 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -379.752465561 -0.321595718 0.047433526 0.013561988
3 2 0 -379.758900141 -0.006434580 0.019809515 0.004712207
4 3 0 -379.759408484 -0.000508343 0.004377507 0.001906471
5 4 0 -379.759465932 -0.000057448 0.000536400 0.000264464
6 5 0 -379.759467106 -0.000001174 0.000267720 0.000088672
7 6 0 -379.759467236 -0.000000130 0.000043927 0.000018280
8 7 0 -379.759467242 -0.000000006 0.000009261 0.000003813
9 8 0 -379.759467243 -0.000000001 0.000007502 0.000002253
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7594672428 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.0393 -11.0392 -11.0289 -11.0288 -11.0288
BU AG BU AG BU
1 C 1 S -0.701330 0.701451 0.009339 0.013714 -0.010573
2 C 1 S -0.025405 0.025318 0.004070 0.001769 0.003759
3 C 1 X 0.000224 -0.000164 0.002725 0.000932 0.000859
4 C 1 Y 0.001029 -0.000755 -0.002184 -0.003652 0.002667
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S 0.701330 0.701451 -0.009339 0.013714 0.010573
7 C 2 S 0.025405 0.025318 -0.004070 0.001769 -0.003759
8 C 2 X 0.000224 0.000164 0.002725 -0.000932 0.000859
9 C 2 Y 0.001029 0.000755 -0.002184 0.003652 0.002667
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.010954 0.007494 -0.684691 -0.492848 -0.063108
12 C 3 S 0.004810 -0.004687 -0.024141 -0.017473 -0.002204
13 C 3 X -0.002377 0.002465 0.000897 0.000535 0.000043
14 C 3 Y 0.002061 -0.002083 -0.000311 -0.000196 -0.000061
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.010954 0.007494 0.684691 -0.492848 0.063108
17 C 4 S -0.004810 -0.004687 0.024141 -0.017473 0.002204
18 C 4 X -0.002377 -0.002465 0.000897 -0.000535 0.000043
19 C 4 Y 0.002061 0.002083 -0.000311 0.000196 -0.000061
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.010259 0.007028 -0.137681 -0.077957 -0.026232
22 C 5 S -0.004833 -0.004713 0.000114 0.000557 -0.000396
23 C 5 X 0.003009 0.003098 0.000665 0.000562 0.000103
24 C 5 Y 0.000914 0.000891 0.002853 0.002153 0.000270
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.010259 0.007028 0.137681 -0.077957 0.026232
27 C 6 S 0.004833 -0.004713 -0.000114 0.000557 0.000396
28 C 6 X 0.003009 -0.003098 0.000665 -0.000562 0.000103
29 C 6 Y 0.000914 -0.000891 0.002853 -0.002153 0.000270
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S -0.000033 -0.000066 0.004536 0.003286 0.000487
32 H 8 S 0.000033 -0.000066 -0.004536 0.003286 -0.000487
33 H 9 S 0.000052 -0.000051 0.000809 0.000456 0.000078
34 H 10 S -0.000052 -0.000051 -0.000809 0.000456 -0.000078
35 C 11 S -0.010482 -0.010886 -0.066889 0.493022 0.698128
36 C 11 S -0.004222 -0.004304 -0.002184 0.017369 0.024776
37 C 11 X -0.000635 -0.000647 0.000047 0.000364 0.000574
38 C 11 Y -0.002761 -0.002811 0.000138 -0.000621 -0.000864
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.010482 -0.010886 0.066889 0.493022 -0.698128
41 C 12 S 0.004222 -0.004304 0.002184 0.017369 -0.024776
42 C 12 X -0.000635 0.000647 0.000047 -0.000364 0.000574
43 C 12 Y -0.002761 0.002811 0.000138 0.000621 -0.000864
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.000096 0.000102 0.000455 -0.003446 -0.004924
46 H 14 S -0.000096 0.000102 -0.000455 -0.003446 0.004924
47 C 15 S -0.000707 -0.000691 -0.001252 0.010237 0.014029
48 C 15 S 0.000196 0.000199 0.000415 -0.003314 -0.004791
49 C 15 X -0.000001 -0.000003 -0.000199 0.001683 0.002391
50 C 15 Y 0.000072 0.000077 0.000192 -0.001442 -0.002122
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.000707 -0.000691 0.001252 0.010237 -0.014029
53 C 16 S -0.000196 0.000199 -0.000415 -0.003314 0.004791
54 C 16 X -0.000001 0.000003 -0.000199 -0.001683 0.002391
55 C 16 Y 0.000072 -0.000077 0.000192 0.001442 -0.002122
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000114 -0.000105 -0.000013 -0.000042 -0.000049
58 H 18 S 0.000114 -0.000105 0.000013 -0.000042 0.000049
59 H 19 S -0.000036 -0.000036 0.000009 -0.000003 -0.000015
60 H 20 S 0.000036 -0.000036 -0.000009 -0.000003 0.000015
6 7 8 9 10
-11.0288 -11.0280 -11.0280 -11.0123 -11.0123
AG BU AG BU AG
1 C 1 S 0.002945 -0.011392 -0.005174 0.000486 0.000467
2 C 1 S -0.006464 -0.006696 -0.004502 0.000236 0.000236
3 C 1 X -0.001795 0.002432 0.003331 0.000095 0.000094
4 C 1 Y -0.000359 0.001416 0.000696 0.000070 0.000068
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S 0.002945 0.011392 -0.005174 -0.000486 0.000467
7 C 2 S -0.006464 0.006696 -0.004502 -0.000236 0.000236
8 C 2 X 0.001795 0.002432 -0.003331 0.000095 -0.000094
9 C 2 Y 0.000359 0.001416 -0.000696 0.000070 -0.000068
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S 0.490567 0.138861 -0.092949 0.000173 0.000323
12 C 3 S 0.017557 0.010318 -0.008187 -0.000014 -0.000104
13 C 3 X -0.000423 -0.000983 0.000830 0.000013 0.000034
14 C 3 Y 0.000112 -0.003005 0.003163 -0.000081 -0.000014
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.490567 -0.138861 -0.092949 -0.000173 0.000323
17 C 4 S 0.017557 -0.010318 -0.008187 0.000014 -0.000104
18 C 4 X 0.000423 -0.000983 -0.000830 0.000013 -0.000034
19 C 4 Y -0.000112 -0.003005 -0.003163 -0.000081 0.000014
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.054134 -0.687337 0.695117 -0.001299 0.001324
22 C 5 S -0.001386 -0.026355 0.026057 0.000027 -0.000036
23 C 5 X -0.000440 0.000746 -0.000541 0.000007 -0.000012
24 C 5 Y -0.002221 -0.001292 0.000920 -0.000150 0.000143
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S 0.054134 0.687337 0.695117 0.001299 0.001324
27 C 6 S -0.001386 0.026355 0.026057 -0.000027 -0.000036
28 C 6 X 0.000440 0.000746 0.000541 0.000007 0.000012
29 C 6 Y 0.002221 -0.001292 -0.000920 -0.000150 -0.000143
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S -0.003390 -0.001048 0.000629 -0.000003 -0.000008
32 H 8 S -0.003390 0.001048 0.000629 0.000003 -0.000008
33 H 9 S -0.000438 0.004630 -0.004742 -0.000165 0.000165
34 H 10 S -0.000438 -0.004630 -0.004742 0.000165 0.000165
35 C 11 S 0.498682 -0.013439 0.016623 0.013614 -0.013610
36 C 11 S 0.017786 -0.000776 0.000715 0.005812 -0.005812
37 C 11 X 0.000434 -0.000016 0.000016 0.002401 -0.002400
38 C 11 Y -0.000623 -0.000111 -0.000007 -0.002179 0.002178
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.498682 0.013439 0.016623 -0.013614 -0.013610
41 C 12 S 0.017786 0.000776 0.000715 -0.005812 -0.005812
42 C 12 X -0.000434 -0.000016 -0.000016 0.002401 0.002400
43 C 12 Y 0.000623 -0.000111 0.000007 -0.002179 -0.002178
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.003546 0.000145 -0.000169 -0.000168 0.000168
46 H 14 S -0.003546 -0.000145 -0.000169 0.000168 0.000168
47 C 15 S 0.009685 0.000991 -0.000895 -0.701486 0.701486
48 C 15 S -0.003485 0.000233 -0.000246 -0.025648 0.025647
49 C 15 X 0.001710 0.000011 0.000003 0.000742 -0.000742
50 C 15 Y -0.001570 0.000171 -0.000170 -0.000669 0.000669
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.009685 -0.000991 -0.000895 0.701486 0.701486
53 C 16 S -0.003485 -0.000233 -0.000246 0.025648 0.025647
54 C 16 X -0.001710 0.000011 -0.000003 0.000742 0.000742
55 C 16 Y 0.001570 0.000171 0.000170 -0.000669 -0.000669
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000026 -0.000166 0.000169 0.004941 -0.004941
58 H 18 S -0.000026 0.000166 0.000169 -0.004941 -0.004941
59 H 19 S -0.000019 0.000030 -0.000028 0.004925 -0.004925
60 H 20 S -0.000019 -0.000030 -0.000028 -0.004925 -0.004925
11 12 13 14 15
-1.1009 -1.0205 -0.9756 -0.9560 -0.9120
AG BU AG BU BU
1 C 1 S -0.107121 -0.101541 -0.003017 -0.018988 -0.100825
2 C 1 S 0.272166 0.269711 0.011194 0.051636 0.278253
3 C 1 X -0.010902 -0.005125 0.007654 0.129653 -0.025992
4 C 1 Y -0.046166 0.024361 0.088849 -0.031560 -0.062710
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.107121 0.101541 -0.003017 0.018988 0.100825
7 C 2 S 0.272166 -0.269711 0.011194 -0.051636 -0.278253
8 C 2 X 0.010902 -0.005125 -0.007654 0.129653 -0.025992
9 C 2 Y 0.046166 0.024361 -0.088849 -0.031560 -0.062710
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.097949 -0.035072 0.043175 -0.134203 -0.040553
12 C 3 S 0.247460 0.092411 -0.113648 0.362602 0.112077
13 C 3 X -0.057441 -0.028534 0.017660 -0.011721 -0.039028
14 C 3 Y -0.013306 0.061990 0.030669 -0.052979 0.096325
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S -0.097949 0.035072 0.043175 0.134203 0.040553
17 C 4 S 0.247460 -0.092411 -0.113648 -0.362602 -0.112077
18 C 4 X 0.057441 -0.028534 -0.017660 -0.011721 -0.039028
19 C 4 Y 0.013306 0.061990 -0.030669 -0.052979 0.096325
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S -0.098782 0.049408 0.034966 -0.115841 0.075599
22 C 5 S 0.249487 -0.130201 -0.091608 0.312736 -0.208629
23 C 5 X -0.047164 0.050332 0.000792 0.034045 0.064425
24 C 5 Y 0.034293 0.043384 -0.046622 0.071306 0.042639
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.098782 -0.049408 0.034966 0.115841 -0.075599
27 C 6 S 0.249487 0.130201 -0.091608 -0.312736 0.208629
28 C 6 X 0.047164 0.050332 -0.000792 0.034045 0.064425
29 C 6 Y -0.034293 0.043384 0.046622 0.071306 0.042639
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.042561 0.023396 -0.021926 0.097540 0.031513
32 H 8 S 0.042561 -0.023396 -0.021926 -0.097540 -0.031513
33 H 9 S 0.044041 -0.035535 -0.010736 0.085961 -0.053957
34 H 10 S 0.044041 0.035535 -0.010736 -0.085961 0.053957
35 C 11 S -0.042878 0.108085 -0.116930 0.004204 -0.054660
36 C 11 S 0.111419 -0.286762 0.313459 -0.012645 0.146996
37 C 11 X 0.014535 -0.041470 0.052803 0.017489 0.040349
38 C 11 Y 0.024473 -0.004340 -0.055386 -0.015749 -0.115799
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.042878 -0.108085 -0.116930 -0.004204 0.054660
41 C 12 S 0.111419 0.286762 0.313459 0.012645 -0.146996
42 C 12 X -0.014535 -0.041470 -0.052803 0.017489 0.040349
43 C 12 Y -0.024473 -0.004340 0.055386 -0.015749 -0.115799
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.021770 -0.065934 0.080050 -0.010457 0.045921
46 H 14 S 0.021770 0.065934 0.080050 0.010457 -0.045921
47 C 15 S -0.022897 0.082645 -0.118825 -0.010640 -0.105540
48 C 15 S 0.058041 -0.215518 0.315510 0.028162 0.288305
49 C 15 X -0.011612 0.039361 -0.052468 0.003542 -0.037117
50 C 15 Y 0.017384 -0.046120 0.048635 0.004914 0.014365
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.022897 -0.082645 -0.118825 0.010640 0.105540
53 C 16 S 0.058041 0.215518 0.315510 -0.028162 -0.288305
54 C 16 X 0.011612 0.039361 0.052468 0.003542 -0.037117
55 C 16 Y -0.017384 -0.046120 -0.048635 0.004914 0.014365
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.014460 -0.054612 0.081004 0.014015 0.076923
58 H 18 S 0.014460 0.054612 0.081004 -0.014015 -0.076923
59 H 19 S 0.009870 -0.046984 0.079721 0.006419 0.090895
60 H 20 S 0.009870 0.046984 0.079721 -0.006419 -0.090895
16 17 18 19 20
-0.7977 -0.7658 -0.7351 -0.7018 -0.6423
AG AG BU AG AG
1 C 1 S 0.063060 -0.060440 0.008253 -0.056194 0.028774
2 C 1 S -0.187024 0.180592 -0.019728 0.165888 -0.096905
3 C 1 X -0.143130 -0.173392 0.045441 0.021929 -0.069867
4 C 1 Y -0.048049 0.078012 0.116149 -0.128269 -0.132107
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S 0.063060 -0.060440 -0.008253 -0.056194 0.028774
7 C 2 S -0.187024 0.180592 0.019728 0.165888 -0.096905
8 C 2 X 0.143130 0.173392 0.045441 -0.021929 0.069867
9 C 2 Y 0.048049 -0.078012 0.116149 0.128269 0.132107
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S 0.017795 0.107760 0.043392 0.008714 0.015286
12 C 3 S -0.052281 -0.318048 -0.131693 -0.031265 -0.056700
13 C 3 X 0.025096 -0.077991 0.005338 -0.165991 -0.142832
14 C 3 Y -0.165470 -0.009866 0.000308 0.110121 -0.141977
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14 C 3 Y -0.074526 -0.049362 0.265501 0.168901 -0.139801
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.044848 0.009033 -0.014862 -0.024499 -0.073143
17 C 4 S -0.278041 -0.047416 0.089010 0.155770 0.459359
18 C 4 X 0.273114 -0.378398 -0.025300 0.116017 -0.000332
19 C 4 Y 0.074526 -0.049362 0.265501 -0.168901 0.139801
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.048316 0.041324 -0.002241 -0.047135 0.091913
22 C 5 S -0.298959 -0.251483 0.009060 0.296265 -0.574012
23 C 5 X -0.225498 -0.346044 -0.172491 0.092101 0.009550
24 C 5 Y 0.180974 0.070045 0.342627 -0.197027 -0.022796
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S 0.048316 -0.041324 0.002241 -0.047135 0.091913
27 C 6 S -0.298959 0.251483 -0.009060 0.296265 -0.574012
28 C 6 X 0.225498 -0.346044 -0.172491 -0.092101 -0.009550
29 C 6 Y -0.180974 0.070045 0.342627 0.197027 0.022796
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.461363 0.353929 -0.022770 -0.039831 -0.207791
32 H 8 S 0.461363 -0.353929 0.022770 -0.039831 -0.207791
33 H 9 S 0.472124 0.396134 0.361285 -0.255099 0.209341
34 H 10 S 0.472124 -0.396134 -0.361285 -0.255099 0.209341
35 C 11 S -0.072473 0.008589 -0.106296 0.018037 0.055343
36 C 11 S 0.413203 -0.043747 0.625494 -0.126522 -0.356938
37 C 11 X 0.078255 -0.222347 -0.014998 0.284730 0.315055
38 C 11 Y 0.337281 -0.252762 0.372467 0.309634 -0.111479
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.072473 -0.008589 0.106296 0.018037 0.055343
41 C 12 S 0.413203 0.043747 -0.625494 -0.126522 -0.356938
42 C 12 X -0.078255 -0.222347 -0.014998 -0.284730 -0.315055
43 C 12 Y -0.337281 -0.252762 0.372467 -0.309634 0.111479
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.092766 -0.276708 -0.264533 0.434572 0.453971
46 H 14 S -0.092766 0.276708 0.264533 0.434572 0.453971
47 C 15 S 0.041891 0.023490 0.040882 -0.037672 0.084308
48 C 15 S -0.246253 -0.145856 -0.241377 0.236417 -0.549869
49 C 15 X -0.003953 -0.315888 0.034040 0.369513 -0.103703
50 C 15 Y 0.060322 -0.131057 0.060064 0.285622 0.206289
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.041891 -0.023490 -0.040882 -0.037672 0.084308
53 C 16 S -0.246253 0.145856 0.241377 0.236417 -0.549869
54 C 16 X 0.003953 -0.315888 0.034040 -0.369513 0.103703
55 C 16 Y -0.060322 -0.131057 0.060064 -0.285622 -0.206289
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.033902 0.382676 0.026341 -0.543371 0.271758
58 H 18 S 0.033902 -0.382676 -0.026341 -0.543371 0.271758
59 H 19 S 0.237502 -0.133563 0.232262 0.238652 0.451348
60 H 20 S 0.237502 0.133563 -0.232262 0.238652 0.451348
46 47 48 49 50
0.6621 0.6863 0.7083 0.7501 0.7698
BU BU AG BU AG
1 C 1 S 0.073176 -0.043291 0.111280 -0.049945 -0.001672
2 C 1 S -0.435427 0.271562 -0.692005 0.312812 0.005978
3 C 1 X 0.153724 -0.046651 -0.070601 0.132425 0.362323
4 C 1 Y 0.011990 -0.085220 0.002890 -0.129416 0.061606
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.073176 0.043291 0.111280 0.049945 -0.001672
7 C 2 S 0.435427 -0.271562 -0.692005 -0.312812 0.005978
8 C 2 X 0.153724 -0.046651 0.070601 0.132425 -0.362323
9 C 2 Y 0.011990 -0.085220 -0.002890 -0.129416 -0.061606
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.080140 0.069511 -0.103075 0.037802 0.093567
12 C 3 S 0.488402 -0.438469 0.659769 -0.236747 -0.610686
13 C 3 X 0.214461 -0.264729 0.107975 0.172886 0.012203
14 C 3 Y 0.011160 -0.218915 0.225482 -0.171789 0.198831
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.080140 -0.069511 -0.103075 -0.037802 0.093567
17 C 4 S -0.488402 0.438469 0.659769 0.236747 -0.610686
18 C 4 X 0.214461 -0.264729 -0.107975 0.172886 -0.012203
19 C 4 Y 0.011160 -0.218915 -0.225482 -0.171789 -0.198831
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.095277 -0.015550 -0.031543 -0.050709 -0.112468
22 C 5 S -0.587408 0.087833 0.204667 0.319786 0.738741
23 C 5 X 0.045157 -0.170081 -0.239533 0.141959 0.035050
24 C 5 Y 0.137986 0.003709 -0.240644 -0.197695 0.162478
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.095277 0.015550 -0.031543 0.050709 -0.112468
27 C 6 S 0.587408 -0.087833 0.204667 -0.319786 0.738741
28 C 6 X 0.045157 -0.170081 0.239533 0.141959 -0.035050
29 C 6 Y 0.137986 0.003709 0.240644 -0.197695 -0.162478
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S -0.454932 0.534220 -0.451459 0.006477 0.217582
32 H 8 S 0.454932 -0.534220 -0.451459 -0.006477 0.217582
33 H 9 S 0.297150 0.055450 -0.115255 -0.464366 -0.343585
34 H 10 S -0.297150 -0.055450 -0.115255 0.464366 -0.343585
35 C 11 S 0.043022 0.044368 -0.092655 -0.071356 0.022127
36 C 11 S -0.277879 -0.300528 0.574809 0.452154 -0.161740
37 C 11 X 0.226867 0.296947 -0.138906 -0.088939 -0.015151
38 C 11 Y -0.087003 0.106984 0.057275 -0.190213 -0.077303
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.043022 -0.044368 -0.092655 0.071356 0.022127
41 C 12 S 0.277879 0.300528 0.574809 -0.452154 -0.161740
42 C 12 X 0.226867 0.296947 0.138906 -0.088939 0.015151
43 C 12 Y -0.087003 0.106984 -0.057275 -0.190213 0.077303
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.305522 0.463604 -0.396692 -0.362447 0.011677
46 H 14 S -0.305522 -0.463604 -0.396692 0.362447 0.011677
47 C 15 S 0.073645 0.039655 0.064892 0.116320 0.070276
48 C 15 S -0.479756 -0.263481 -0.405995 -0.758180 -0.469411
49 C 15 X -0.172026 0.078179 -0.020803 -0.128338 -0.195060
50 C 15 Y 0.150441 0.374988 0.002550 0.015961 0.357837
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.073645 -0.039655 0.064892 -0.116320 0.070276
53 C 16 S 0.479756 0.263481 -0.405995 0.758180 -0.469411
54 C 16 X -0.172026 0.078179 0.020803 -0.128338 0.195060
55 C 16 Y 0.150441 0.374988 -0.002550 0.015961 -0.357837
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.313090 -0.072604 0.234449 0.553017 0.359769
58 H 18 S -0.313090 0.072604 0.234449 -0.553017 0.359769
59 H 19 S 0.350829 0.498058 0.211658 0.349827 0.486481
60 H 20 S -0.350829 -0.498058 0.211658 -0.349827 0.486481
51 52 53 54 55
0.8247 0.8516 0.8718 0.9024 0.9398
AG BU AG BU BU
1 C 1 S 0.088202 -0.015147 0.006271 -0.067334 -0.075019
2 C 1 S -0.613434 0.114675 -0.044436 0.481723 0.517033
3 C 1 X 0.128409 -0.546762 -0.166831 0.275527 -0.024369
4 C 1 Y 0.590010 0.107016 0.131014 0.005625 0.001468
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S 0.088202 0.015147 0.006271 0.067334 0.075019
7 C 2 S -0.613434 -0.114675 -0.044436 -0.481723 -0.517033
8 C 2 X -0.128409 -0.546762 0.166831 0.275527 -0.024369
9 C 2 Y -0.590010 0.107016 -0.131014 0.005625 0.001468
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.033440 -0.092338 -0.016708 -0.027714 0.023148
12 C 3 S 0.227558 0.642441 0.124847 0.190698 -0.153178
13 C 3 X -0.422773 0.031315 -0.603646 0.199190 0.230379
14 C 3 Y 0.184766 0.019659 -0.202533 -0.759703 -0.055404
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S -0.033440 0.092338 -0.016708 0.027714 -0.023148
17 C 4 S 0.227558 -0.642441 0.124847 -0.190698 0.153178
18 C 4 X 0.422773 0.031315 0.603646 0.199190 0.230379
19 C 4 Y -0.184766 0.019659 0.202533 -0.759703 -0.055404
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S -0.040125 -0.027204 0.006345 0.085729 -0.037997
22 C 5 S 0.271792 0.200401 -0.055238 -0.606757 0.257499
23 C 5 X -0.445485 -0.321296 0.371665 -0.376656 -0.190524
24 C 5 Y 0.033324 -0.485420 -0.432871 -0.360933 -0.030617
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.040125 0.027204 0.006345 -0.085729 0.037997
27 C 6 S 0.271792 -0.200401 -0.055238 0.606757 -0.257499
28 C 6 X 0.445485 -0.321296 -0.371665 -0.376656 -0.190524
29 C 6 Y -0.033324 -0.485420 0.432871 -0.360933 -0.030617
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.169436 -0.274019 0.456204 -0.047870 -0.062574
32 H 8 S 0.169436 0.274019 0.456204 0.047870 0.062574
33 H 9 S 0.154329 -0.133407 -0.439524 0.294434 -0.083776
34 H 10 S 0.154329 0.133407 -0.439524 -0.294434 0.083776
35 C 11 S 0.064162 0.030122 -0.048986 -0.049123 0.046683
36 C 11 S -0.425824 -0.219291 0.346443 0.339864 -0.355448
37 C 11 X 0.085212 -0.319238 0.138082 0.049961 0.141207
38 C 11 Y 0.073522 0.146849 -0.282577 0.028517 0.559391
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.064162 -0.030122 -0.048986 0.049123 -0.046683
41 C 12 S -0.425824 0.219291 0.346443 -0.339864 0.355448
42 C 12 X -0.085212 -0.319238 -0.138082 0.049961 0.141207
43 C 12 Y -0.073522 0.146849 0.282577 0.028517 0.559391
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.261640 -0.139401 -0.120197 -0.106065 0.356949
46 H 14 S 0.261640 0.139401 -0.120197 0.106065 -0.356949
47 C 15 S -0.036700 -0.025141 0.055548 -0.003060 -0.030746
48 C 15 S 0.243476 0.181512 -0.383742 0.027231 0.220597
49 C 15 X -0.274359 -0.103883 0.165273 0.198180 -0.662738
50 C 15 Y -0.165327 0.484552 -0.253907 -0.171279 -0.219684
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.036700 0.025141 0.055548 0.003060 0.030746
53 C 16 S 0.243476 -0.181512 -0.383742 -0.027231 -0.220597
54 C 16 X 0.274359 -0.103883 -0.165273 0.198180 -0.662738
55 C 16 Y 0.165327 0.484552 0.253907 -0.171279 -0.219684
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.114705 -0.107117 0.157209 -0.185541 0.457492
58 H 18 S 0.114705 0.107117 0.157209 0.185541 -0.457492
59 H 19 S -0.299678 0.298497 -0.014911 -0.104232 -0.361033
60 H 20 S -0.299678 -0.298497 -0.014911 0.104232 0.361033
56 57 58 59 60
0.9591 0.9837 1.0239 1.1278 1.1501
AG AG BU AG BU
1 C 1 S -0.007779 -0.012783 0.014112 -0.001859 0.057508
2 C 1 S 0.049659 0.065073 -0.102719 0.014231 -0.451100
3 C 1 X 0.103245 0.080648 0.567945 -0.757563 0.120688
4 C 1 Y 0.060788 0.436423 -0.110233 0.165515 0.647313
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.007779 -0.012783 -0.014112 -0.001859 -0.057508
7 C 2 S 0.049659 0.065073 0.102719 0.014231 0.451100
8 C 2 X -0.103245 -0.080648 0.567945 0.757563 0.120688
9 C 2 Y -0.060788 -0.436423 -0.110233 -0.165515 0.647313
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.031904 -0.000672 0.041770 -0.010590 -0.060476
12 C 3 S 0.231555 0.004530 -0.317425 0.082129 0.458722
13 C 3 X -0.160060 -0.105386 0.048951 -0.271206 -0.617797
14 C 3 Y -0.478782 0.062764 -0.183500 0.594000 -0.188454
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S -0.031904 -0.000672 -0.041770 -0.010590 0.060476
17 C 4 S 0.231555 0.004530 0.317425 0.082129 -0.458722
18 C 4 X 0.160060 0.105386 0.048951 0.271206 -0.617797
19 C 4 Y 0.478782 -0.062764 -0.183500 -0.594000 -0.188454
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.037257 0.007324 0.044794 0.011595 0.055816
22 C 5 S -0.264304 -0.044227 -0.334109 -0.088099 -0.423457
23 C 5 X -0.089071 -0.257636 0.246950 0.498778 0.491264
24 C 5 Y -0.451641 0.207285 0.196799 0.436190 -0.445347
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S 0.037257 0.007324 -0.044794 0.011595 -0.055816
27 C 6 S -0.264304 -0.044227 0.334109 -0.088099 0.423457
28 C 6 X 0.089071 0.257636 0.246950 -0.498778 0.491264
29 C 6 Y 0.451641 -0.207285 0.196799 -0.436190 -0.445347
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.128589 0.065322 0.109485 0.020449 0.257534
32 H 8 S 0.128589 0.065322 -0.109485 0.020449 -0.257534
33 H 9 S -0.071817 0.322481 0.073667 -0.027041 -0.299389
34 H 10 S -0.071817 0.322481 -0.073667 -0.027041 0.299389
35 C 11 S 0.056138 -0.018064 0.047657 0.018748 -0.016398
36 C 11 S -0.407548 0.162087 -0.355718 -0.145527 0.106136
37 C 11 X -0.606552 -0.177058 -0.669846 -0.385753 0.098525
38 C 11 Y 0.217160 -0.581364 0.268828 0.140474 0.246092
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.056138 -0.018064 -0.047657 0.018748 0.016398
41 C 12 S -0.407548 0.162087 0.355718 -0.145527 -0.106136
42 C 12 X 0.606552 0.177058 -0.669846 0.385753 0.098525
43 C 12 Y -0.217160 0.581364 0.268828 -0.140474 0.246092
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.228144 -0.308431 -0.265666 -0.172955 0.078669
46 H 14 S -0.228144 -0.308431 0.265666 -0.172955 -0.078669
47 C 15 S -0.058941 0.012734 -0.062119 -0.028124 0.004682
48 C 15 S 0.435608 -0.096995 0.469922 0.222751 -0.030322
49 C 15 X -0.273925 0.603874 -0.308760 -0.179510 -0.154360
50 C 15 Y 0.548075 0.232961 0.496128 0.222947 -0.094139
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.058941 0.012734 0.062119 -0.028124 -0.004682
53 C 16 S 0.435608 -0.096995 -0.469922 0.222751 0.030322
54 C 16 X 0.273925 -0.603874 -0.308760 0.179510 -0.154360
55 C 16 Y -0.548075 -0.232961 0.496128 -0.222947 -0.094139
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.094539 -0.492882 -0.069162 0.012049 0.167597
58 H 18 S -0.094539 -0.492882 0.069162 0.012049 -0.167597
59 H 19 S 0.195191 0.300711 0.134330 0.047797 -0.071323
60 H 20 S 0.195191 0.300711 -0.134330 0.047797 0.071323
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.12 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.12 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 99.57%, TOTAL = 128.13%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1409.3458761886
TWO ELECTRON ENERGY = 579.0145935773
NUCLEAR REPULSION ENERGY = 450.5718153685
------------------
TOTAL ENERGY = -379.7594672428
ELECTRON-ELECTRON POTENTIAL ENERGY = 579.0145935773
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1785.9242210948
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 450.5718153685
------------------
TOTAL POTENTIAL ENERGY = -756.3378121490
TOTAL KINETIC ENERGY = 376.5783449062
VIRIAL RATIO (V/T) = 2.0084474383
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -251.3166907285
BARE H ENERGY= -1409.3458761886
ELECTRONIC ENERGY = -830.3312834586
KINETIC ENERGY= 376.5783449062
N-N REPULSION= 450.5718153685
TOTAL ENERGY= -379.7594680900
SIGMA PART(1+2)= -747.8637875320
(K,V1,2)= 364.0504821173 -1611.7947041790 499.8804345298
PI PART(1+2)= -82.4674959266
(K,V1,2)= 12.5278627889 -174.1295169158 79.1341582003
SIGMA SKELETON, ERROR= -297.2919721634 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 1.000914 1.001193 -0.000359 -0.000051 -0.000169
2 1.000914 1.001193 -0.000359 -0.000051 -0.000169
3 -0.000380 -0.000532 0.953899 0.494221 0.008110
4 -0.000380 -0.000532 0.953899 0.494221 0.008110
5 -0.000409 -0.000546 0.037830 0.012004 0.001388
6 -0.000409 -0.000546 0.037830 0.012004 0.001388
7 0.000000 -0.000001 -0.000434 -0.000222 -0.000005
8 0.000000 -0.000001 -0.000434 -0.000222 -0.000005
9 0.000000 0.000000 -0.000022 -0.000007 0.000000
10 0.000000 0.000000 -0.000022 -0.000007 0.000000
11 -0.000128 -0.000116 0.009093 0.494438 0.991497
12 -0.000128 -0.000116 0.009093 0.494438 0.991497
13 0.000000 0.000000 -0.000004 -0.000248 -0.000509
14 0.000000 0.000000 -0.000004 -0.000248 -0.000509
15 0.000001 0.000001 -0.000003 -0.000136 -0.000312
16 0.000001 0.000001 -0.000003 -0.000136 -0.000312
17 0.000000 0.000000 0.000000 0.000000 -0.000001
18 0.000000 0.000000 0.000000 0.000000 -0.000001
19 0.000000 0.000000 0.000000 0.000000 0.000000
20 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000602 -0.000389 -0.000534 0.000001 0.000001
2 -0.000602 -0.000389 -0.000534 0.000001 0.000001
3 0.489725 0.038820 0.017045 0.000000 0.000000
4 0.489725 0.038820 0.017045 0.000000 0.000000
5 0.005625 0.961638 0.983376 0.000003 0.000003
6 0.005625 0.961638 0.983376 0.000003 0.000003
7 -0.000236 -0.000011 -0.000003 0.000000 0.000000
8 -0.000236 -0.000011 -0.000003 0.000000 0.000000
9 -0.000006 -0.000430 -0.000449 0.000000 0.000000
10 -0.000006 -0.000430 -0.000449 0.000000 0.000000
11 0.505938 0.000371 0.000564 -0.000318 -0.000318
12 0.505938 0.000371 0.000564 -0.000318 -0.000318
13 -0.000265 0.000000 0.000000 0.000001 0.000001
14 -0.000265 0.000000 0.000000 0.000001 0.000001
15 -0.000178 0.000001 0.000001 1.001332 1.001332
16 -0.000178 0.000001 0.000001 1.001332 1.001332
17 0.000000 0.000000 0.000001 -0.000511 -0.000511
18 0.000000 0.000000 0.000001 -0.000511 -0.000511
19 0.000000 0.000000 0.000000 -0.000509 -0.000509
20 0.000000 0.000000 0.000000 -0.000509 -0.000509
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.319458 0.262010 0.052997 0.110217 0.237016
2 0.319458 0.262010 0.052997 0.110217 0.237016
3 0.279336 0.060278 0.050489 0.427432 0.092512
4 0.279336 0.060278 0.050489 0.427432 0.092512
5 0.283161 0.089248 0.041893 0.342066 0.153473
6 0.283161 0.089248 0.041893 0.342066 0.153473
7 0.016197 0.004246 0.002985 0.061818 0.005644
8 0.016197 0.004246 0.002985 0.061818 0.005644
9 0.017438 0.010334 0.000333 0.047912 0.015237
10 0.017438 0.010334 0.000333 0.047912 0.015237
11 0.059187 0.308219 0.357325 0.004755 0.144459
12 0.059187 0.308219 0.357325 0.004755 0.144459
13 0.004357 0.032492 0.042784 0.000825 0.012139
14 0.004357 0.032492 0.042784 0.000825 0.012139
15 0.017739 0.193149 0.363863 0.003050 0.257730
16 0.017739 0.193149 0.363863 0.003050 0.257730
17 0.002238 0.023278 0.043757 0.001655 0.032604
18 0.002238 0.023278 0.043757 0.001655 0.032604
19 0.000888 0.016747 0.043574 0.000270 0.049185
20 0.000888 0.016747 0.043574 0.000270 0.049185
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.191915 0.228026 0.062780 0.116788 0.104087
2 0.191915 0.228026 0.062780 0.116788 0.104087
3 0.137030 0.264832 0.035416 0.162562 0.157505
4 0.137030 0.264832 0.035416 0.162562 0.157505
5 0.172142 0.218795 0.034779 0.209798 0.107132
6 0.172142 0.218795 0.034779 0.209798 0.107132
7 0.006052 0.118571 0.006983 0.036138 0.074318
8 0.006052 0.118571 0.006983 0.036138 0.074318
9 0.073313 0.019057 0.013695 0.099121 0.037977
10 0.073313 0.019057 0.013695 0.099121 0.037977
11 0.156234 0.043875 0.276285 0.107294 0.182487
12 0.156234 0.043875 0.276285 0.107294 0.182487
13 0.041491 0.001169 0.144679 0.071569 0.079493
14 0.041491 0.001169 0.144679 0.071569 0.079493
15 0.128547 0.066374 0.241040 0.117754 0.148879
16 0.128547 0.066374 0.241040 0.117754 0.148879
17 0.056889 0.004689 0.120219 0.036266 0.096468
18 0.056889 0.004689 0.120219 0.036266 0.096468
19 0.036386 0.034612 0.064125 0.042709 0.011654
20 0.036386 0.034612 0.064125 0.042709 0.011654
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.121334 0.098203 0.237648 0.012745 0.027431
2 0.121334 0.098203 0.237648 0.012745 0.027431
3 0.118983 0.155665 0.176218 0.038455 0.328171
4 0.118983 0.155665 0.176218 0.038455 0.328171
5 0.085885 0.240040 0.170627 0.082149 0.260977
6 0.085885 0.240040 0.170627 0.082149 0.260977
7 0.016370 0.149672 0.064391 0.000505 0.154579
8 0.016370 0.149672 0.064391 0.000505 0.154579
9 0.001746 0.225830 0.003101 0.043083 0.131219
10 0.001746 0.225830 0.003101 0.043083 0.131219
11 0.185195 0.011579 0.095803 0.216231 0.035566
12 0.185195 0.011579 0.095803 0.216231 0.035566
13 0.064535 0.014943 0.000010 0.058196 0.005447
14 0.064535 0.014943 0.000010 0.058196 0.005447
15 0.237034 0.047928 0.148323 0.351386 0.038118
16 0.237034 0.047928 0.148323 0.351386 0.038118
17 0.021999 0.019203 0.097042 0.000373 0.016354
18 0.021999 0.019203 0.097042 0.000373 0.016354
19 0.146919 0.036937 0.006836 0.196877 0.002137
20 0.146919 0.036937 0.006836 0.196877 0.002137
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.034774 0.108503 0.338103 0.241430 0.230642
2 0.034774 0.108503 0.338103 0.241430 0.230642
3 0.074288 0.118846 0.287175 0.018256 0.192903
4 0.074288 0.118846 0.287175 0.018256 0.192903
5 0.036238 0.090890 0.287305 0.064342 0.198202
6 0.036238 0.090890 0.287305 0.064342 0.198202
7 0.053360 0.000858 0.000000 0.002337 0.114790
8 0.053360 0.000858 0.000000 0.002337 0.114790
9 0.000957 0.000075 0.000000 0.016562 0.157549
10 0.000957 0.000075 0.000000 0.016562 0.157549
11 0.143185 0.261187 0.065541 0.207501 0.026918
12 0.143185 0.261187 0.065541 0.207501 0.026918
13 0.112299 0.100715 0.000000 0.092616 0.022165
14 0.112299 0.100715 0.000000 0.092616 0.022165
15 0.278416 0.242449 0.021877 0.151744 0.044003
16 0.278416 0.242449 0.021877 0.151744 0.044003
17 0.205281 0.050398 0.000000 0.085300 0.012833
18 0.205281 0.050398 0.000000 0.085300 0.012833
19 0.061201 0.026078 0.000000 0.119912 -0.000004
20 0.061201 0.026078 0.000000 0.119912 -0.000004
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.208111 0.290778 0.001481 0.000151 0.362027
2 0.208111 0.290778 0.001481 0.000151 0.362027
3 0.167640 0.044984 0.053843 0.508873 0.109146
4 0.167640 0.044984 0.053843 0.508873 0.109146
5 0.175769 0.048475 0.051396 0.490909 0.124542
6 0.175769 0.048475 0.051396 0.490909 0.124542
7 0.050927 0.000000 0.000000 0.000000 0.000000
8 0.050927 0.000000 0.000000 0.000000 0.000000
9 0.023907 0.000000 0.000000 0.000000 0.000000
10 0.023907 0.000000 0.000000 0.000000 0.000000
11 0.244485 0.373854 0.433488 0.000000 0.115357
12 0.244485 0.373854 0.433488 0.000000 0.115357
13 0.035141 0.000000 0.000000 0.000000 0.000000
14 0.035141 0.000000 0.000000 0.000000 0.000000
15 0.044326 0.241909 0.459791 0.000067 0.288928
16 0.044326 0.241909 0.459791 0.000067 0.288928
17 0.009308 0.000000 0.000000 0.000000 0.000000
18 0.009308 0.000000 0.000000 0.000000 0.000000
19 0.040386 0.000000 0.000000 0.000000 0.000000
20 0.040386 0.000000 0.000000 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99276 1.98626
2 C 1 S 1.13214 1.03573
3 C 1 X 0.95159 1.00450
4 C 1 Y 0.92964 0.97361
5 C 1 Z 0.99254 0.99175
6 C 2 S 1.99276 1.98626
7 C 2 S 1.13214 1.03573
8 C 2 X 0.95159 1.00450
9 C 2 Y 0.92964 0.97361
10 C 2 Z 0.99254 0.99175
11 C 3 S 1.99279 1.98663
12 C 3 S 1.13919 1.02821
13 C 3 X 0.97148 1.00619
14 C 3 Y 0.95427 1.00797
15 C 3 Z 1.00402 1.00427
16 C 4 S 1.99279 1.98663
17 C 4 S 1.13919 1.02821
18 C 4 X 0.97148 1.00619
19 C 4 Y 0.95427 1.00797
20 C 4 Z 1.00402 1.00427
21 C 5 S 1.99279 1.98663
22 C 5 S 1.13791 1.02804
23 C 5 X 0.96410 1.00822
24 C 5 Y 0.96373 1.00846
25 C 5 Z 1.00263 1.00294
26 C 6 S 1.99279 1.98663
27 C 6 S 1.13791 1.02804
28 C 6 X 0.96410 1.00822
29 C 6 Y 0.96373 1.00846
30 C 6 Z 1.00263 1.00294
31 H 7 S 0.93983 0.97058
32 H 8 S 0.93983 0.97058
33 H 9 S 0.93753 0.96692
34 H 10 S 0.93753 0.96692
35 C 11 S 1.99296 1.98660
36 C 11 S 1.16122 1.04896
37 C 11 X 0.98018 1.01759
38 C 11 Y 0.93443 0.98142
39 C 11 Z 0.98824 0.98801
40 C 12 S 1.99296 1.98660
41 C 12 S 1.16122 1.04896
42 C 12 X 0.98018 1.01759
43 C 12 Y 0.93443 0.98142
44 C 12 Z 0.98824 0.98801
45 H 13 S 0.93604 0.96889
46 H 14 S 0.93604 0.96889
47 C 15 S 1.99292 1.98698
48 C 15 S 1.15831 1.03102
49 C 15 X 0.98646 1.02655
50 C 15 Y 0.98620 1.02290
51 C 15 Z 1.01257 1.01303
52 C 16 S 1.99292 1.98698
53 C 16 S 1.15831 1.03102
54 C 16 X 0.98646 1.02655
55 C 16 Y 0.98620 1.02290
56 C 16 Z 1.01257 1.01303
57 H 17 S 0.93513 0.96407
58 H 18 S 0.93513 0.96407
59 H 19 S 0.93641 0.96706
60 H 20 S 0.93641 0.96706
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7683385
2 -0.0113199 4.7683385
3 0.5026262 -0.0297707 4.7816976
4 -0.0297707 0.5026262 -0.0108762 4.7816976
5 -0.0300691 0.5046242 0.5089437 -0.0309969 4.7838248
6 0.5046242 -0.0300691 -0.0309969 0.5089437 -0.0109297
7 -0.0252994 0.0013247 0.3910251 0.0000304 -0.0249354
8 0.0013247 -0.0252994 0.0000304 0.3910251 0.0013155
9 0.0013271 -0.0248134 -0.0248270 0.0013155 0.3922027
10 -0.0248134 0.0013271 0.0013155 -0.0248270 0.0000294
11 0.0000177 0.3923126 0.0007565 -0.0266810 -0.0249137
12 0.3923126 0.0000177 -0.0266810 0.0007565 0.0007875
13 -0.0000007 -0.0212950 -0.0000135 -0.0021519 0.0008751
14 -0.0212950 -0.0000007 -0.0021519 -0.0000135 0.0000044
15 -0.0000003 -0.0262513 0.0000374 0.0006168 -0.0066166
16 -0.0262513 -0.0000003 0.0006168 0.0000374 -0.0000072
17 -0.0000008 -0.0043734 0.0000027 0.0000273 -0.0030506
18 -0.0043734 -0.0000008 0.0000273 0.0000027 -0.0000010
19 0.0000000 0.0012846 0.0000000 -0.0000150 0.0000599
20 0.0012846 0.0000000 -0.0000150 0.0000000 0.0000001
6 7 8 9 10
6 4.7838248
7 0.0013155 0.6030153
8 -0.0249354 0.0000017 0.6030153
9 0.0000294 -0.0035381 -0.0000313 0.6042429
10 0.3922027 -0.0000313 -0.0035381 0.0000017 0.6042429
11 0.0007875 -0.0000138 -0.0035971 -0.0034124 -0.0000138
12 -0.0249137 -0.0035971 -0.0000138 -0.0000138 -0.0034124
13 0.0000044 0.0000003 0.0004943 0.0000268 -0.0000004
14 0.0008751 0.0004943 0.0000003 -0.0000004 0.0000268
15 -0.0000072 0.0000006 0.0000303 -0.0032228 0.0000001
16 -0.0066166 0.0000303 0.0000006 0.0000001 -0.0032228
17 -0.0000010 0.0000052 0.0000011 -0.0017655 0.0000000
18 -0.0030506 0.0000011 0.0000052 0.0000000 -0.0017655
19 0.0000001 0.0000000 -0.0000018 0.0000098 0.0000000
20 0.0000599 -0.0000018 0.0000000 0.0000000 0.0000098
11 12 13 14 15
11 4.7918604
12 0.0000001 4.7918604
13 0.3940948 0.0000000 0.5940881
14 0.0000000 0.3940948 0.0000000 0.5940881
15 0.5872900 0.0000000 -0.0276394 0.0000000 4.8200073
16 0.0000000 0.5872900 0.0000000 -0.0276394 0.0000000
17 -0.0258199 0.0000000 0.0019427 0.0000000 0.3967848
18 0.0000000 -0.0258199 0.0000000 0.0019427 0.0000000
19 -0.0256337 0.0000000 -0.0043840 0.0000000 0.3954351
20 0.0000000 -0.0256337 0.0000000 -0.0043840 0.0000000
16 17 18 19 20
16 4.8200073
17 0.0000000 0.5939756
18 0.3967848 0.0000000 0.5939756
19 0.0000000 -0.0225946 0.0000000 0.5922507
20 0.3954351 0.0000000 -0.0225946 0.0000000 0.5922507
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.998662 0.001338 5.991850 0.008150
2 C 5.998662 0.001338 5.991850 0.008150
3 C 6.061747 -0.061747 6.033275 -0.033275
4 C 6.061747 -0.061747 6.033275 -0.033275
5 C 6.061147 -0.061147 6.034292 -0.034292
6 C 6.061147 -0.061147 6.034292 -0.034292
7 H 0.939828 0.060172 0.970581 0.029419
8 H 0.939828 0.060172 0.970581 0.029419
9 H 0.937531 0.062469 0.966921 0.033079
10 H 0.937531 0.062469 0.966921 0.033079
11 C 6.057034 -0.057034 6.022577 -0.022577
12 C 6.057034 -0.057034 6.022577 -0.022577
13 H 0.936042 0.063958 0.968894 0.031106
14 H 0.936042 0.063958 0.968894 0.031106
15 C 6.136465 -0.136465 6.080482 -0.080482
16 C 6.136465 -0.136465 6.080482 -0.080482
17 H 0.935134 0.064866 0.964067 0.035933
18 H 0.935134 0.064866 0.964067 0.035933
19 H 0.936411 0.063589 0.967061 0.032939
20 H 0.936411 0.063589 0.967061 0.032939
-------------------------------
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 2.790 0.103 1 3 1.395 1.398 1 6 1.395 1.399
1 12 1.540 1.019 2 4 1.395 1.398 2 5 1.395 1.399
2 11 1.540 1.019 3 4 2.790 0.108 3 5 1.395 1.446
3 7 1.100 0.970 4 6 1.395 1.446 4 8 1.100 0.970
5 6 2.790 0.110 5 9 1.100 0.965 6 10 1.100 0.965
11 13 1.070 0.971 11 15 1.355 1.944 12 14 1.070 0.971
12 16 1.355 1.944 15 17 1.070 0.972 15 19 1.070 0.978
16 18 1.070 0.972 16 20 1.070 0.978
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.977 3.977 0.000
2 C 3.977 3.977 0.000
3 C 3.977 3.977 0.000
4 C 3.977 3.977 0.000
5 C 3.977 3.977 0.000
6 C 3.977 3.977 0.000
7 H 0.996 0.996 0.000
8 H 0.996 0.996 0.000
9 H 0.996 0.996 0.000
10 H 0.996 0.996 0.000
11 C 3.969 3.969 0.000
12 C 3.969 3.969 0.000
13 H 0.996 0.996 0.000
14 H 0.996 0.996 0.000
15 C 3.972 3.972 0.000
16 C 3.972 3.972 0.000
17 H 0.996 0.996 0.000
18 H 0.996 0.996 0.000
19 H 0.996 0.996 0.000
20 H 0.996 0.996 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 = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.56%, TOTAL = 127.77%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 1259.45%, TOTAL = 128.94%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.20 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.20 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 97.62%, TOTAL = 122.34%
----------------------
GRADIENT OF THE ENERGY
----------------------
SCHWARZ SCREENING SKIPPED 18450 BLOCKS, COMPUTED 25552 BLOCKS
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.76%, TOTAL = 114.86%
NSERCH= 0 ENERGY= -379.7594672
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0138375 -0.0359499 0.0000000
2 C 6.0 0.0138375 0.0359499 0.0000000
3 C 6.0 -0.0062997 0.0111686 0.0000000
4 C 6.0 0.0062997 -0.0111686 0.0000000
5 C 6.0 -0.0111059 -0.0096278 0.0000000
6 C 6.0 0.0111059 0.0096278 0.0000000
7 H 1.0 0.0145812 0.0042748 0.0000000
8 H 1.0 -0.0145812 -0.0042748 0.0000000
9 H 1.0 0.0117169 -0.0162389 0.0000000
10 H 1.0 -0.0117169 0.0162389 0.0000000
11 C 6.0 -0.0798433 0.0091452 0.0000000
12 C 6.0 0.0798433 -0.0091452 0.0000000
13 H 1.0 0.0141073 -0.0019891 0.0000000
14 H 1.0 -0.0141073 0.0019891 0.0000000
15 C 6.0 0.0643091 -0.0465007 0.0000000
16 C 6.0 -0.0643091 0.0465007 0.0000000
17 H 1.0 -0.0080645 0.0081853 0.0000000
18 H 1.0 0.0080645 -0.0081853 0.0000000
19 H 1.0 -0.0037563 0.0112541 0.0000000
20 H 1.0 0.0037563 -0.0112541 0.0000000
MAXIMUM GRADIENT = 0.0798433 RMS GRADIENT = 0.0228973
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.531994
TRIM/QA LAMBDA FOR NON-TS MODES = -0.25781509
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 114.61%
NSERCH= 1
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.3036515946 -1.3964224954 0.0000000000
C 6.0 -1.3326847625 -0.4199559862 0.0000000000
C 6.0 -1.0456954515 0.9257925515 0.0000000000
H 1.0 -2.3600743429 -0.7650331060 0.0000000000
H 1.0 -1.8417349303 1.6564347046 0.0000000000
C 6.0 0.5413429913 2.8784879808 0.0000000000
H 1.0 1.6440166036 3.1962349524 0.0000000000
C 6.0 -0.3323173849 3.7403735436 0.0000000000
H 1.0 -1.4176064927 3.4676667880 0.0000000000
H 1.0 -0.1636183787 4.8371403405 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.3036515946 1.3964224954 0.0000000000
C 6.0 -0.3036515946 -1.3964224954 0.0000000000
C 6.0 1.3326847625 0.4199559862 0.0000000000
C 6.0 -1.3326847625 -0.4199559862 0.0000000000
C 6.0 1.0456954515 -0.9257925515 0.0000000000
C 6.0 -1.0456954515 0.9257925515 0.0000000000
H 1.0 2.3600743429 0.7650331060 0.0000000000
H 1.0 -2.3600743429 -0.7650331060 0.0000000000
H 1.0 1.8417349303 -1.6564347046 0.0000000000
H 1.0 -1.8417349303 1.6564347046 0.0000000000
C 6.0 -0.5413429913 -2.8784879808 0.0000000000
C 6.0 0.5413429913 2.8784879808 0.0000000000
H 1.0 -1.6440166036 -3.1962349524 0.0000000000
H 1.0 1.6440166036 3.1962349524 0.0000000000
C 6.0 0.3323173849 -3.7403735436 0.0000000000
C 6.0 -0.3323173849 3.7403735436 0.0000000000
H 1.0 1.4176064927 -3.4676667880 0.0000000000
H 1.0 -1.4176064927 3.4676667880 0.0000000000
H 1.0 0.1636183787 -4.8371403405 0.0000000000
H 1.0 -0.1636183787 4.8371403405 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8581113 * 1.4185895 * 2.4447551 *
2 C 2.8581113 * 0.0000000 2.4447551 * 1.4185895 *
3 C 1.4185895 * 2.4447551 * 0.0000000 2.7945745 *
4 C 2.4447551 * 1.4185895 * 2.7945745 * 0.0000000
5 C 2.4378909 * 1.4290661 * 1.3760094 * 2.4315763 *
6 C 1.4290661 * 2.4378909 * 2.4315763 * 1.3760094 *
7 H 2.1511688 * 3.4303537 1.0837931 * 3.8782301
8 H 3.4303537 2.1511688 * 3.8782301 1.0837931 *
9 H 3.4184262 2.1610853 * 2.1378799 * 3.4067316
10 H 2.1610853 * 3.4184262 3.4067316 2.1378799 *
11 C 4.3576227 1.5010048 * 3.7936411 2.5827507 *
12 C 1.5010048 * 4.3576227 2.5827507 * 3.7936411
13 H 4.9885783 2.2440818 * 4.6837579 2.7936808 *
14 H 2.2440818 * 4.9885783 2.7936808 * 4.6837579
15 C 5.1368760 2.4286958 * 4.2789107 3.7144858
16 C 2.4286958 * 5.1368760 3.7144858 4.2789107
17 H 4.9900160 2.6930990 * 3.8885502 4.1051971
18 H 2.6930990 * 4.9900160 4.1051971 3.8885502
19 H 6.2351355 3.4723019 5.3855156 4.6637368
20 H 3.4723019 6.2351355 4.6637368 5.3855156
C C H H
1 C 2.4378909 * 1.4290661 * 2.1511688 * 3.4303537
2 C 1.4290661 * 2.4378909 * 3.4303537 2.1511688 *
3 C 1.3760094 * 2.4315763 * 1.0837931 * 3.8782301
4 C 2.4315763 * 1.3760094 * 3.8782301 1.0837931 *
5 C 0.0000000 2.7932568 * 2.1416076 * 3.4095618
6 C 2.7932568 * 0.0000000 3.4095618 2.1416076 *
7 H 2.1416076 * 3.4095618 0.0000000 4.9619458
8 H 3.4095618 2.1416076 * 4.9619458 0.0000000
9 H 1.0805169 * 3.8736484 2.4763243 * 4.2953228
10 H 3.8736484 1.0805169 * 4.2953228 2.4763243 *
11 C 2.5162890 * 3.8375672 4.6576248 2.7882746 *
12 C 3.8375672 2.5162890 * 2.7882746 * 4.6576248
13 H 3.5198664 4.1652250 5.6324408 2.5344587 *
14 H 4.1652250 3.5198664 2.5344587 * 5.6324408
15 C 2.9035796 * 4.8653906 4.9406971 4.0126829
16 C 4.8653906 2.9035796 * 4.0126829 4.9406971
17 H 2.5689380 * 5.0368980 4.3363572 4.6449006
18 H 5.0368980 2.5689380 * 4.6449006 4.3363572
19 H 4.0095762 5.8884493 6.0173720 4.7907288
20 H 5.8884493 4.0095762 4.7907288 6.0173720
H H C C
1 C 3.4184262 2.1610853 * 4.3576227 1.5010048 *
2 C 2.1610853 * 3.4184262 1.5010048 * 4.3576227
3 C 2.1378799 * 3.4067316 3.7936411 2.5827507 *
4 C 3.4067316 2.1378799 * 2.5827507 * 3.7936411
5 C 1.0805169 * 3.8736484 2.5162890 * 3.8375672
6 C 3.8736484 1.0805169 * 3.8375672 2.5162890 *
7 H 2.4763243 * 4.2953228 4.6576248 2.7882746 *
8 H 4.2953228 2.4763243 * 2.7882746 * 4.6576248
9 H 0.0000000 4.9540947 2.6781476 * 4.7176841
10 H 4.9540947 0.0000000 4.7176841 2.6781476 *
11 C 2.6781476 * 4.7176841 0.0000000 5.8578990
12 C 4.7176841 2.6781476 * 5.8578990 0.0000000
13 H 3.8107018 4.8566959 1.1475418 * 6.4558543
14 H 4.8566959 3.8107018 6.4558543 1.1475418 *
15 C 2.5731581 * 5.8182508 1.2272445 * 6.6221612
16 C 5.8182508 2.5731581 * 6.6221612 1.2272445 *
17 H 1.8602276 * 6.0728677 2.0456331 * 6.4063654
18 H 6.0728677 1.8602276 * 6.4063654 2.0456331 *
19 H 3.5962430 6.7961724 2.0816555 * 7.7248687
20 H 6.7961724 3.5962430 7.7248687 2.0816555 *
H H C C
1 C 4.9885783 2.2440818 * 5.1368760 2.4286958 *
2 C 2.2440818 * 4.9885783 2.4286958 * 5.1368760
3 C 4.6837579 2.7936808 * 4.2789107 3.7144858
4 C 2.7936808 * 4.6837579 3.7144858 4.2789107
5 C 3.5198664 4.1652250 2.9035796 * 4.8653906
6 C 4.1652250 3.5198664 4.8653906 2.9035796 *
7 H 5.6324408 2.5344587 * 4.9406971 4.0126829
8 H 2.5344587 * 5.6324408 4.0126829 4.9406971
9 H 3.8107018 4.8566959 2.5731581 * 5.8182508
10 H 4.8566959 3.8107018 5.8182508 2.5731581 *
11 C 1.1475418 * 6.4558543 1.2272445 * 6.6221612
12 C 6.4558543 1.1475418 * 6.6221612 1.2272445 *
13 H 0.0000000 7.1885210 2.0498739 * 7.0595391
14 H 7.1885210 0.0000000 7.0595391 2.0498739 *
15 C 2.0498739 * 7.0595391 0.0000000 7.5102141
16 C 7.0595391 2.0498739 * 7.5102141 0.0000000
17 H 3.0736316 6.6677468 1.1190270 * 7.4174173
18 H 6.6677468 3.0736316 7.4174173 1.1190270 *
19 H 2.4413346 * 8.1686411 1.1096652 * 8.5918390
20 H 8.1686411 2.4413346 * 8.5918390 1.1096652 *
H H H H
1 C 4.9900160 2.6930990 * 6.2351355 3.4723019
2 C 2.6930990 * 4.9900160 3.4723019 6.2351355
3 C 3.8885502 4.1051971 5.3855156 4.6637368
4 C 4.1051971 3.8885502 4.6637368 5.3855156
5 C 2.5689380 * 5.0368980 4.0095762 5.8884493
6 C 5.0368980 2.5689380 * 5.8884493 4.0095762
7 H 4.3363572 4.6449006 6.0173720 4.7907288
8 H 4.6449006 4.3363572 4.7907288 6.0173720
9 H 1.8602276 * 6.0728677 3.5962430 6.7961724
10 H 6.0728677 1.8602276 * 6.7961724 3.5962430
11 C 2.0456331 * 6.4063654 2.0816555 * 7.7248687
12 C 6.4063654 2.0456331 * 7.7248687 2.0816555 *
13 H 3.0736316 6.6677468 2.4413346 * 8.1686411
14 H 6.6677468 3.0736316 8.1686411 2.4413346 *
15 C 1.1190270 * 7.4174173 1.1096652 * 8.5918390
16 C 7.4174173 1.1190270 * 8.5918390 1.1096652 *
17 H 0.0000000 7.4924819 1.8568640 * 8.4539987
18 H 7.4924819 0.0000000 8.4539987 1.8568640 *
19 H 1.8568640 * 8.4539987 0.0000000 9.6798136
20 H 8.4539987 1.8568640 * 9.6798136 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 72.48%, TOTAL = 113.84%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.24352069E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355127
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 2.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.37%, TOTAL = 112.01%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.725437577 -379.725437577 0.030904908 0.016465735
2 1 0 -379.730202355 -0.004764778 0.011512352 0.002996261
3 2 0 -379.730505640 -0.000303286 0.002075518 0.000559369
4 3 0 -379.730513766 -0.000008126 0.000623999 0.000244508
5 4 0 -379.730514763 -0.000000998 0.000122675 0.000048652
6 5 0 -379.730514816 -0.000000053 0.000044922 0.000019401
7 6 0 -379.730514823 -0.000000007 0.000013904 0.000003139
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7305148233 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 2.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 107.79%, TOTAL = 111.84%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 2.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 2.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.23%, TOTAL = 110.75%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 2.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 2.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.12%, TOTAL = 108.58%
NSERCH= 1 ENERGY= -379.7305148
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0275043 0.0326336 0.0000000
2 C 6.0 -0.0275043 -0.0326336 0.0000000
3 C 6.0 0.0140834 -0.0320811 0.0000000
4 C 6.0 -0.0140834 0.0320811 0.0000000
5 C 6.0 0.0372495 0.0106953 0.0000000
6 C 6.0 -0.0372495 -0.0106953 0.0000000
7 H 1.0 -0.0005908 0.0024103 0.0000000
8 H 1.0 0.0005908 -0.0024103 0.0000000
9 H 1.0 -0.0026289 -0.0058484 0.0000000
10 H 1.0 0.0026289 0.0058484 0.0000000
11 C 6.0 0.1823566 -0.1057385 0.0000000
12 C 6.0 -0.1823566 0.1057385 0.0000000
13 H 1.0 -0.0455396 -0.0171165 0.0000000
14 H 1.0 0.0455396 0.0171165 0.0000000
15 C 6.0 -0.1608504 0.1389264 0.0000000
16 C 6.0 0.1608504 -0.1389264 0.0000000
17 H 1.0 0.0312847 0.0134633 0.0000000
18 H 1.0 -0.0312847 -0.0134633 0.0000000
19 H 1.0 0.0016190 -0.0255626 0.0000000
20 H 1.0 -0.0016190 0.0255626 0.0000000
MAXIMUM GRADIENT = 0.1823566 RMS GRADIENT = 0.0572681
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0289524195
PREDICTED ENERGY CHANGE WAS -0.0382058995 RATIO= -0.758
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.228760
TRIM/QA LAMBDA FOR NON-TS MODES = -0.83417725
TRIM/QA STEP HAS LENGTH = 0.150000
RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000
CPU TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 291.63%, TOTAL = 108.83%
NSERCH= 2
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2992252608 -1.3935429059 0.0000000000
C 6.0 -1.3303228671 -0.4257226995 0.0000000000
C 6.0 -1.0387735451 0.9269979506 0.0000000000
H 1.0 -2.3584343923 -0.7639786666 0.0000000000
H 1.0 -1.8408954519 1.6531635911 0.0000000000
C 6.0 0.5721355556 2.8561208260 0.0000000000
H 1.0 1.6356182544 3.1921926912 0.0000000000
C 6.0 -0.3602215077 3.7655726264 0.0000000000
H 1.0 -1.4116394089 3.4716505077 0.0000000000
H 1.0 -0.1637151565 4.8328312505 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2992252608 1.3935429059 0.0000000000
C 6.0 -0.2992252608 -1.3935429059 0.0000000000
C 6.0 1.3303228671 0.4257226995 0.0000000000
C 6.0 -1.3303228671 -0.4257226995 0.0000000000
C 6.0 1.0387735451 -0.9269979506 0.0000000000
C 6.0 -1.0387735451 0.9269979506 0.0000000000
H 1.0 2.3584343923 0.7639786666 0.0000000000
H 1.0 -2.3584343923 -0.7639786666 0.0000000000
H 1.0 1.8408954519 -1.6531635911 0.0000000000
H 1.0 -1.8408954519 1.6531635911 0.0000000000
C 6.0 -0.5721355556 -2.8561208260 0.0000000000
C 6.0 0.5721355556 2.8561208260 0.0000000000
H 1.0 -1.6356182544 -3.1921926912 0.0000000000
H 1.0 1.6356182544 3.1921926912 0.0000000000
C 6.0 0.3602215077 -3.7655726264 0.0000000000
C 6.0 -0.3602215077 3.7655726264 0.0000000000
H 1.0 1.4116394089 -3.4716505077 0.0000000000
H 1.0 -1.4116394089 3.4716505077 0.0000000000
H 1.0 0.1637151565 -4.8328312505 0.0000000000
H 1.0 -0.1637151565 4.8328312505 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8506123 * 1.4141564 * 2.4423666 *
2 C 2.8506123 * 0.0000000 2.4423666 * 1.4141564 *
3 C 1.4141564 * 2.4423666 * 0.0000000 2.7935631 *
4 C 2.4423666 * 1.4141564 * 2.7935631 * 0.0000000
5 C 2.4355372 * 1.4170056 * 1.3837826 * 2.4215480 *
6 C 1.4170056 * 2.4355372 * 2.4215480 * 1.3837826 *
7 H 2.1532983 * 3.4231644 1.0823264 * 3.8758637
8 H 3.4231644 2.1532983 * 3.8758637 1.0823264 *
9 H 3.4145523 2.1558107 * 2.1406664 * 3.4004760
10 H 2.1558107 * 3.4145523 3.4004760 2.1406664 *
11 C 4.3380769 1.4878220 * 3.7933949 2.5459150 *
12 C 1.4878220 * 4.3380769 2.5459150 * 3.7933949
13 H 4.9772071 2.2407783 * 4.6782602 2.7832645 *
14 H 2.2407783 * 4.9772071 2.7832645 * 4.6782602
15 C 5.1594761 2.4619901 * 4.3020987 3.7433324
16 C 2.4619901 * 5.1594761 3.7433324 4.3020987
17 H 4.9907487 2.6917632 * 3.8982214 4.0982964
18 H 2.6917632 * 4.9907487 4.0982964 3.8982214
19 H 6.2278486 3.4703052 5.3864054 4.6534670
20 H 3.4703052 6.2278486 4.6534670 5.3864054
C C H H
1 C 2.4355372 * 1.4170056 * 2.1532983 * 3.4231644
2 C 1.4170056 * 2.4355372 * 3.4231644 2.1532983 *
3 C 1.3837826 * 2.4215480 * 1.0823264 * 3.8758637
4 C 2.4215480 * 1.3837826 * 3.8758637 1.0823264 *
5 C 0.0000000 2.7845112 * 2.1449724 * 3.4011170
6 C 2.7845112 * 0.0000000 3.4011170 2.1449724 *
7 H 2.1449724 * 3.4011170 0.0000000 4.9581755
8 H 3.4011170 2.1449724 * 4.9581755 0.0000000
9 H 1.0819963 * 3.8664877 2.4719270 * 4.2924376
10 H 3.8664877 1.0819963 * 4.2924376 2.4719270 *
11 C 2.5132734 * 3.8117894 4.6576132 2.7509857 *
12 C 3.8117894 2.5132734 * 2.7509857 * 4.6576132
13 H 3.5047794 4.1622056 5.6217211 2.5335127 *
14 H 4.1622056 3.5047794 2.5335127 * 5.6217211
15 C 2.9185508 * 4.8966729 4.9507262 4.0497724
16 C 4.8966729 2.9185508 * 4.0497724 4.9507262
17 H 2.5718253 * 5.0351397 4.3401584 4.6416531
18 H 5.0351397 2.5718253 * 4.6416531 4.3401584
19 H 4.0026567 5.8840132 6.0117447 4.7871494
20 H 5.8840132 4.0026567 4.7871494 6.0117447
H H C C
1 C 3.4145523 2.1558107 * 4.3380769 1.4878220 *
2 C 2.1558107 * 3.4145523 1.4878220 * 4.3380769
3 C 2.1406664 * 3.4004760 3.7933949 2.5459150 *
4 C 3.4004760 2.1406664 * 2.5459150 * 3.7933949
5 C 1.0819963 * 3.8664877 2.5132734 * 3.8117894
6 C 3.8664877 1.0819963 * 3.8117894 2.5132734 *
7 H 2.4719270 * 4.2924376 4.6576132 2.7509857 *
8 H 4.2924376 2.4719270 * 2.7509857 * 4.6576132
9 H 0.0000000 4.9484729 2.6962613 * 4.6843780
10 H 4.9484729 0.0000000 4.6843780 2.6962613 *
11 C 2.6962613 * 4.6843780 0.0000000 5.8257241
12 C 4.6843780 2.6962613 * 5.8257241 0.0000000
13 H 3.8019414 4.8497027 1.1153205 * 6.4386546
14 H 4.8497027 3.8019414 6.4386546 1.1153205 *
15 C 2.5796642 * 5.8487279 1.3024562 * 6.6250835
16 C 5.8487279 2.5796642 * 6.6250835 1.3024562 *
17 H 1.8684634 * 6.0698190 2.0770748 * 6.3832168
18 H 6.0698190 1.8684634 * 6.3832168 2.0770748 *
19 H 3.5948881 6.7887107 2.1092322 * 7.6997916
20 H 6.7887107 3.5948881 7.6997916 2.1092322 *
H H C C
1 C 4.9772071 2.2407783 * 5.1594761 2.4619901 *
2 C 2.2407783 * 4.9772071 2.4619901 * 5.1594761
3 C 4.6782602 2.7832645 * 4.3020987 3.7433324
4 C 2.7832645 * 4.6782602 3.7433324 4.3020987
5 C 3.5047794 4.1622056 2.9185508 * 4.8966729
6 C 4.1622056 3.5047794 4.8966729 2.9185508 *
7 H 5.6217211 2.5335127 * 4.9507262 4.0497724
8 H 2.5335127 * 5.6217211 4.0497724 4.9507262
9 H 3.8019414 4.8497027 2.5796642 * 5.8487279
10 H 4.8497027 3.8019414 5.8487279 2.5796642 *
11 C 1.1153205 * 6.4386546 1.3024562 * 6.6250835
12 C 6.4386546 1.1153205 * 6.6250835 1.3024562 *
13 H 0.0000000 7.1736577 2.0765695 * 7.0736932
14 H 7.1736577 0.0000000 7.0736932 2.0765695 *
15 C 2.0765695 * 7.0736932 0.0000000 7.5655262
16 C 7.0736932 2.0765695 * 7.5655262 0.0000000
17 H 3.0600451 6.6676062 1.0917279 * 7.4509657
18 H 6.6676062 3.0600451 7.4509657 1.0917279 *
19 H 2.4350145 * 8.1588913 1.0851985 * 8.6143519
20 H 8.1588913 2.4350145 * 8.6143519 1.0851985 *
H H H H
1 C 4.9907487 2.6917632 * 6.2278486 3.4703052
2 C 2.6917632 * 4.9907487 3.4703052 6.2278486
3 C 3.8982214 4.0982964 5.3864054 4.6534670
4 C 4.0982964 3.8982214 4.6534670 5.3864054
5 C 2.5718253 * 5.0351397 4.0026567 5.8840132
6 C 5.0351397 2.5718253 * 5.8840132 4.0026567
7 H 4.3401584 4.6416531 6.0117447 4.7871494
8 H 4.6416531 4.3401584 4.7871494 6.0117447
9 H 1.8684634 * 6.0698190 3.5948881 6.7887107
10 H 6.0698190 1.8684634 * 6.7887107 3.5948881
11 C 2.0770748 * 6.3832168 2.1092322 * 7.6997916
12 C 6.3832168 2.0770748 * 7.6997916 2.1092322 *
13 H 3.0600451 6.6676062 2.4350145 * 8.1588913
14 H 6.6676062 3.0600451 8.1588913 2.4350145 *
15 C 1.0917279 * 7.4509657 1.0851985 * 8.6143519
16 C 7.4509657 1.0917279 * 8.6143519 1.0851985 *
17 H 0.0000000 7.4953540 1.8466532 * 8.4525830
18 H 7.4953540 0.0000000 8.4525830 1.8466532 *
19 H 1.8466532 * 8.4525830 0.0000000 9.6712069
20 H 8.4525830 1.8466532 * 9.6712069 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 72.39%, TOTAL = 108.43%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.16479358E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355140
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 3.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 2.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.34%, TOTAL = 107.75%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.766186697 -379.766186697 0.013151105 0.010533174
2 1 0 -379.767739608 -0.001552911 0.006832641 0.002987088
3 2 0 -379.767853219 -0.000113611 0.000856221 0.000425919
4 3 0 -379.767856062 -0.000002843 0.000257071 0.000132758
5 4 0 -379.767856401 -0.000000339 0.000094556 0.000030488
6 5 0 -379.767856420 -0.000000019 0.000019109 0.000006360
7 6 0 -379.767856421 -0.000000001 0.000005530 0.000001894
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7678564207 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 3.1 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 94.86%, TOTAL = 107.42%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 3.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.22%, TOTAL = 106.97%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 3.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 3.6 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.34%, TOTAL = 106.02%
NSERCH= 2 ENERGY= -379.7678564
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0115947 0.0293058 0.0000000
2 C 6.0 -0.0115947 -0.0293058 0.0000000
3 C 6.0 0.0163150 -0.0144267 0.0000000
4 C 6.0 -0.0163150 0.0144267 0.0000000
5 C 6.0 0.0205628 0.0004291 0.0000000
6 C 6.0 -0.0205628 -0.0004291 0.0000000
7 H 1.0 -0.0012150 0.0013358 0.0000000
8 H 1.0 0.0012150 -0.0013358 0.0000000
9 H 1.0 -0.0011128 -0.0061250 0.0000000
10 H 1.0 0.0011128 0.0061250 0.0000000
11 C 6.0 0.0407812 0.0064097 0.0000000
12 C 6.0 -0.0407812 -0.0064097 0.0000000
13 H 1.0 -0.0229402 -0.0141839 0.0000000
14 H 1.0 0.0229402 0.0141839 0.0000000
15 C 6.0 -0.0266170 0.0129117 0.0000000
16 C 6.0 0.0266170 -0.0129117 0.0000000
17 H 1.0 0.0099721 0.0110536 0.0000000
18 H 1.0 -0.0099721 -0.0110536 0.0000000
19 H 1.0 0.0013249 -0.0047205 0.0000000
20 H 1.0 -0.0013249 0.0047205 0.0000000
MAXIMUM GRADIENT = 0.0407812 RMS GRADIENT = 0.0135217
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0373415974
PREDICTED ENERGY CHANGE WAS -0.0424446150 RATIO= 0.880
NR STEP HAS LENGTH = 0.262082
RADIUS OF STEP TAKEN= 0.21213 CURRENT TRUST RADIUS= 0.21213
CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 105.92%
NSERCH= 3
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2867186009 -1.3543866079 0.0000000000
C 6.0 -1.3078669839 -0.4416419767 0.0000000000
C 6.0 -1.0144189325 0.9255994403 0.0000000000
H 1.0 -2.3603834647 -0.7624642242 0.0000000000
H 1.0 -1.8422369336 1.6450865005 0.0000000000
C 6.0 0.5990136424 2.8875394366 0.0000000000
H 1.0 1.6092279783 3.1737653153 0.0000000000
C 6.0 -0.3693834369 3.7577630605 0.0000000000
H 1.0 -1.4025010645 3.4858987536 0.0000000000
H 1.0 -0.1619558443 4.8306034339 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2867186009 1.3543866079 0.0000000000
C 6.0 -0.2867186009 -1.3543866079 0.0000000000
C 6.0 1.3078669839 0.4416419767 0.0000000000
C 6.0 -1.3078669839 -0.4416419767 0.0000000000
C 6.0 1.0144189325 -0.9255994403 0.0000000000
C 6.0 -1.0144189325 0.9255994403 0.0000000000
H 1.0 2.3603834647 0.7624642242 0.0000000000
H 1.0 -2.3603834647 -0.7624642242 0.0000000000
H 1.0 1.8422369336 -1.6450865005 0.0000000000
H 1.0 -1.8422369336 1.6450865005 0.0000000000
C 6.0 -0.5990136424 -2.8875394366 0.0000000000
C 6.0 0.5990136424 2.8875394366 0.0000000000
H 1.0 -1.6092279783 -3.1737653153 0.0000000000
H 1.0 1.6092279783 3.1737653153 0.0000000000
C 6.0 0.3693834369 -3.7577630605 0.0000000000
C 6.0 -0.3693834369 3.7577630605 0.0000000000
H 1.0 1.4025010645 -3.4858987536 0.0000000000
H 1.0 -1.4025010645 3.4858987536 0.0000000000
H 1.0 0.1619558443 -4.8306034339 0.0000000000
H 1.0 -0.1619558443 4.8306034339 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.7688053 * 1.3696156 * 2.4017539 *
2 C 2.7688053 * 0.0000000 2.4017539 * 1.3696156 *
3 C 1.3696156 * 2.4017539 * 0.0000000 2.7608431 *
4 C 2.4017539 * 1.3696156 * 2.7608431 * 0.0000000
5 C 2.3932998 * 1.3699698 * 1.3983779 * 2.3721776 *
6 C 1.3699698 * 2.3932998 * 2.3721776 * 1.3983779 *
7 H 2.1564921 * 3.3894257 1.1003263 * 3.8608203
8 H 3.3894257 2.1564921 * 3.8608203 1.1003263 *
9 H 3.3788276 2.1487108 * 2.1540629 * 3.3721556
10 H 2.1487108 * 3.3788276 3.3721556 2.1540629 *
11 C 4.3334118 1.5646360 * 3.8366186 2.5465442 *
12 C 1.5646360 * 4.3334118 2.5465442 * 3.8366186
13 H 4.9090501 2.2492599 * 4.6454938 2.7486936 *
14 H 2.2492599 * 4.9090501 2.7486936 * 4.6454938
15 C 5.1128180 2.4913226 * 4.3029936 3.7161577
16 C 2.4913226 * 5.1128180 3.7161577 4.3029936
17 H 4.9672259 2.7197072 * 3.9286807 4.0759777
18 H 2.7197072 * 4.9672259 4.0759777 3.9286807
19 H 6.1862483 3.5050524 5.3953391 4.6285378
20 H 3.5050524 6.1862483 4.6285378 5.3953391
C C H H
1 C 2.3932998 * 1.3699698 * 2.1564921 * 3.3894257
2 C 1.3699698 * 2.3932998 * 3.3894257 2.1564921 *
3 C 1.3983779 * 2.3721776 * 1.1003263 * 3.8608203
4 C 2.3721776 * 1.3983779 * 3.8608203 1.1003263 *
5 C 0.0000000 2.7464742 * 2.1589765 * 3.3787430
6 C 2.7464742 * 0.0000000 3.3787430 2.1589765 *
7 H 2.1589765 * 3.3787430 0.0000000 4.9609522
8 H 3.3787430 2.1589765 * 4.9609522 0.0000000
9 H 1.0967882 * 3.8430338 2.4626767 * 4.2943032
10 H 3.8430338 1.0967882 * 4.2943032 2.4626767 *
11 C 2.5401522 * 3.8356994 4.6989954 2.7601392 *
12 C 3.8356994 2.5401522 * 2.7601392 * 4.6989954
13 H 3.4551082 4.1422927 5.5903236 2.5255905 *
14 H 4.1422927 3.4551082 2.5255905 * 5.5903236
15 C 2.9046896 * 4.8835226 4.9392849 4.0525847
16 C 4.8835226 2.9046896 * 4.0525847 4.9392849
17 H 2.5895444 * 5.0301907 4.3550117 4.6450399
18 H 5.0301907 2.5895444 * 4.6450399 4.3550117
19 H 3.9969675 5.8751791 6.0096164 4.7866431
20 H 5.8751791 3.9969675 4.7866431 6.0096164
H H C C
1 C 3.3788276 2.1487108 * 4.3334118 1.5646360 *
2 C 2.1487108 * 3.3788276 1.5646360 * 4.3334118
3 C 2.1540629 * 3.3721556 3.8366186 2.5465442 *
4 C 3.3721556 2.1540629 * 2.5465442 * 3.8366186
5 C 1.0967882 * 3.8430338 2.5401522 * 3.8356994
6 C 3.8430338 1.0967882 * 3.8356994 2.5401522 *
7 H 2.4626767 * 4.2943032 4.6989954 2.7601392 *
8 H 4.2943032 2.4626767 * 2.7601392 * 4.6989954
9 H 0.0000000 4.9396949 2.7392323 * 4.7000321
10 H 4.9396949 0.0000000 4.7000321 2.7392323 *
11 C 2.7392323 * 4.7000321 0.0000000 5.8980340
12 C 4.7000321 2.7392323 * 5.8980340 0.0000000
13 H 3.7748469 4.8244819 1.0499801 * 6.4510268
14 H 4.8244819 3.7748469 6.4510268 1.0499801 *
15 C 2.5754028 * 5.8379832 1.3019532 * 6.6492688
16 C 5.8379832 2.5754028 * 6.6492688 1.3019532 *
17 H 1.8926060 * 6.0708594 2.0890416 * 6.4238856
18 H 6.0708594 1.8926060 * 6.4238856 2.0890416 *
19 H 3.6015084 6.7787424 2.0867612 * 7.7305077
20 H 6.7787424 3.6015084 7.7305077 2.0867612 *
H H C C
1 C 4.9090501 2.2492599 * 5.1128180 2.4913226 *
2 C 2.2492599 * 4.9090501 2.4913226 * 5.1128180
3 C 4.6454938 2.7486936 * 4.3029936 3.7161577
4 C 2.7486936 * 4.6454938 3.7161577 4.3029936
5 C 3.4551082 4.1422927 2.9046896 * 4.8835226
6 C 4.1422927 3.4551082 4.8835226 2.9046896 *
7 H 5.5903236 2.5255905 * 4.9392849 4.0525847
8 H 2.5255905 * 5.5903236 4.0525847 4.9392849
9 H 3.7748469 4.8244819 2.5754028 * 5.8379832
10 H 4.8244819 3.7748469 5.8379832 2.5754028 *
11 C 1.0499801 * 6.4510268 1.3019532 * 6.6492688
12 C 6.4510268 1.0499801 * 6.6492688 1.3019532 *
13 H 0.0000000 7.1168535 2.0629970 * 7.0415410
14 H 7.1168535 0.0000000 7.0415410 2.0629970 *
15 C 2.0629970 * 7.0415410 0.0000000 7.5517488
16 C 7.0415410 2.0629970 * 7.5517488 0.0000000
17 H 3.0278605 6.6628719 1.0682894 * 7.4572254
18 H 6.6628719 3.0278605 7.4572254 1.0682894 *
19 H 2.4253257 * 8.1341573 1.0927089 * 8.6047871
20 H 8.1341573 2.4253257 * 8.6047871 1.0927089 *
H H H H
1 C 4.9672259 2.7197072 * 6.1862483 3.5050524
2 C 2.7197072 * 4.9672259 3.5050524 6.1862483
3 C 3.9286807 4.0759777 5.3953391 4.6285378
4 C 4.0759777 3.9286807 4.6285378 5.3953391
5 C 2.5895444 * 5.0301907 3.9969675 5.8751791
6 C 5.0301907 2.5895444 * 5.8751791 3.9969675
7 H 4.3550117 4.6450399 6.0096164 4.7866431
8 H 4.6450399 4.3550117 4.7866431 6.0096164
9 H 1.8926060 * 6.0708594 3.6015084 6.7787424
10 H 6.0708594 1.8926060 * 6.7787424 3.6015084
11 C 2.0890416 * 6.4238856 2.0867612 * 7.7305077
12 C 6.4238856 2.0890416 * 7.7305077 2.0867612 *
13 H 3.0278605 6.6628719 2.4253257 * 8.1341573
14 H 6.6628719 3.0278605 8.1341573 2.4253257 *
15 C 1.0682894 * 7.4572254 1.0927089 * 8.6047871
16 C 7.4572254 1.0682894 * 8.6047871 1.0927089 *
17 H 0.0000000 7.5149183 1.8295308 * 8.4623717
18 H 7.5149183 0.0000000 8.4623717 1.8295308 *
19 H 1.8295308 * 8.4623717 0.0000000 9.6666352
20 H 8.4623717 1.8295308 * 9.6666352 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 3.8 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3.6 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 108.39%, TOTAL = 105.94%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.19812868E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355371
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 4.1 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 3.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.87%, TOTAL = 105.56%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.755705842 -379.755705842 0.025643769 0.009227445
2 1 0 -379.758935594 -0.003229752 0.012556638 0.003251894
3 2 0 -379.759228059 -0.000292465 0.001044746 0.000360936
4 3 0 -379.759231222 -0.000003163 0.000272484 0.000140386
5 4 0 -379.759231569 -0.000000347 0.000024448 0.000010082
6 5 0 -379.759231573 -0.000000004 0.000013671 0.000003792
7 6 0 -379.759231573 0.000000000 0.000002659 0.000001626
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7592315733 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 3.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 108.40%, TOTAL = 105.61%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.18 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 4.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 94.63%, TOTAL = 105.11%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.53 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 4.6 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 101.81%, TOTAL = 104.74%
NSERCH= 3 ENERGY= -379.7592316
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0184159 -0.0736070 0.0000000
2 C 6.0 0.0184159 0.0736070 0.0000000
3 C 6.0 -0.0291348 0.0321764 0.0000000
4 C 6.0 0.0291348 -0.0321764 0.0000000
5 C 6.0 -0.0399262 -0.0197603 0.0000000
6 C 6.0 0.0399262 0.0197603 0.0000000
7 H 1.0 0.0159758 0.0025667 0.0000000
8 H 1.0 -0.0159758 -0.0025667 0.0000000
9 H 1.0 0.0112998 -0.0123290 0.0000000
10 H 1.0 -0.0112998 0.0123290 0.0000000
11 C 6.0 -0.0434335 -0.0641638 0.0000000
12 C 6.0 0.0434335 0.0641638 0.0000000
13 H 1.0 0.0324728 0.0070901 0.0000000
14 H 1.0 -0.0324728 -0.0070901 0.0000000
15 C 6.0 0.0102929 0.0349997 0.0000000
16 C 6.0 -0.0102929 -0.0349997 0.0000000
17 H 1.0 -0.0087216 -0.0000031 0.0000000
18 H 1.0 0.0087216 0.0000031 0.0000000
19 H 1.0 -0.0032917 -0.0093195 0.0000000
20 H 1.0 0.0032917 0.0093195 0.0000000
MAXIMUM GRADIENT = 0.0736070 RMS GRADIENT = 0.0250202
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0086248474
PREDICTED ENERGY CHANGE WAS -0.0112784007 RATIO= -0.765
GDIIS STEP HAS LENGTH = 0.147015
RADIUS OF STEP TAKEN= 0.10607 CURRENT TRUST RADIUS= 0.10607
CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.67%
NSERCH= 4
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2913671581 -1.3752968172 0.0000000000
C 6.0 -1.3140991162 -0.4326310519 0.0000000000
C 6.0 -1.0244080839 0.9172167935 0.0000000000
H 1.0 -2.3539001660 -0.7608709994 0.0000000000
H 1.0 -1.8375933615 1.6375219722 0.0000000000
C 6.0 0.5862190171 2.8693843072 0.0000000000
H 1.0 1.6159169694 3.1719290715 0.0000000000
C 6.0 -0.3658812696 3.7685583482 0.0000000000
H 1.0 -1.4038427696 3.4897866637 0.0000000000
H 1.0 -0.1629966474 4.8267769558 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2913671581 1.3752968172 0.0000000000
C 6.0 -0.2913671581 -1.3752968172 0.0000000000
C 6.0 1.3140991162 0.4326310519 0.0000000000
C 6.0 -1.3140991162 -0.4326310519 0.0000000000
C 6.0 1.0244080839 -0.9172167935 0.0000000000
C 6.0 -1.0244080839 0.9172167935 0.0000000000
H 1.0 2.3539001660 0.7608709994 0.0000000000
H 1.0 -2.3539001660 -0.7608709994 0.0000000000
H 1.0 1.8375933615 -1.6375219722 0.0000000000
H 1.0 -1.8375933615 1.6375219722 0.0000000000
C 6.0 -0.5862190171 -2.8693843072 0.0000000000
C 6.0 0.5862190171 2.8693843072 0.0000000000
H 1.0 -1.6159169694 -3.1719290715 0.0000000000
H 1.0 1.6159169694 3.1719290715 0.0000000000
C 6.0 0.3658812696 -3.7685583482 0.0000000000
C 6.0 -0.3658812696 3.7685583482 0.0000000000
H 1.0 1.4038427696 -3.4897866637 0.0000000000
H 1.0 -1.4038427696 3.4897866637 0.0000000000
H 1.0 0.1629966474 -4.8267769558 0.0000000000
H 1.0 -0.1629966474 4.8267769558 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8116445 * 1.3908988 * 2.4178762 *
2 C 2.8116445 * 0.0000000 2.4178762 * 1.3908988 *
3 C 1.3908988 * 2.4178762 * 0.0000000 2.7669667 *
4 C 2.4178762 * 1.3908988 * 2.7669667 * 0.0000000
5 C 2.4068585 * 1.3932343 * 1.3805832 * 2.3881874 *
6 C 1.3932343 * 2.4068585 * 2.3881874 * 1.3805832 *
7 H 2.1521063 * 3.4000959 1.0903796 * 3.8572874
8 H 3.4000959 2.1521063 * 3.8572874 1.0903796 *
9 H 3.3864277 2.1450489 * 2.1353173 * 3.3741558
10 H 2.1450489 * 3.3864277 3.3741558 2.1353173 *
11 C 4.3344521 1.5229035 * 3.8097919 2.5431429 *
12 C 1.5229035 * 4.3344521 2.5431429 * 3.8097919
13 H 4.9310238 2.2321110 * 4.6451962 2.7558751 *
14 H 2.2321110 * 4.9310238 2.7558751 * 4.6451962
15 C 5.1443948 2.4818695 * 4.3068677 3.7350696
16 C 2.4818695 * 5.1443948 3.7350696 4.3068677
17 H 4.9906552 2.7101299 * 3.9234442 4.0906489
18 H 2.7101299 * 4.9906552 4.0906489 3.9234442
19 H 6.2034021 3.4812586 5.3839028 4.6357664
20 H 3.4812586 6.2034021 4.6357664 5.3839028
C C H H
1 C 2.4068585 * 1.3932343 * 2.1521063 * 3.4000959
2 C 1.3932343 * 2.4068585 * 3.4000959 2.1521063 *
3 C 1.3805832 * 2.3881874 * 1.0903796 * 3.8572874
4 C 2.3881874 * 1.3805832 * 3.8572874 1.0903796 *
5 C 0.0000000 2.7500535 * 2.1409175 * 3.3819241
6 C 2.7500535 * 0.0000000 3.3819241 2.1409175 *
7 H 2.1409175 * 3.3819241 0.0000000 4.9476340
8 H 3.3819241 2.1409175 * 4.9476340 0.0000000
9 H 1.0863286 * 3.8363710 2.4533368 * 4.2821881
10 H 3.8363710 1.0863286 * 4.2821881 2.4533368 *
11 C 2.5308255 * 3.8118706 4.6715152 2.7514587 *
12 C 3.8118706 2.5308255 * 2.7514587 * 4.6715152
13 H 3.4720374 4.1317063 5.5880555 2.5214718 *
14 H 4.1317063 3.4720374 2.5214718 * 5.5880555
15 C 2.9263982 * 4.8876777 4.9465088 4.0550455
16 C 4.8876777 2.9263982 * 4.0550455 4.9465088
17 H 2.6004012 * 5.0317076 4.3555367 4.6440944
18 H 5.0317076 2.6004012 * 4.6440944 4.3555367
19 H 4.0033349 5.8654407 6.0018220 4.7818784
20 H 5.8654407 4.0033349 4.7818784 6.0018220
H H C C
1 C 3.3864277 2.1450489 * 4.3344521 1.5229035 *
2 C 2.1450489 * 3.3864277 1.5229035 * 4.3344521
3 C 2.1353173 * 3.3741558 3.8097919 2.5431429 *
4 C 3.3741558 2.1353173 * 2.5431429 * 3.8097919
5 C 1.0863286 * 3.8363710 2.5308255 * 3.8118706
6 C 3.8363710 1.0863286 * 3.8118706 2.5308255 *
7 H 2.4533368 * 4.2821881 4.6715152 2.7514587 *
8 H 4.2821881 2.4533368 * 2.7514587 * 4.6715152
9 H 0.0000000 4.9226934 2.7188879 * 4.6774076
10 H 4.9226934 0.0000000 4.6774076 2.7188879 *
11 C 2.7188879 * 4.6774076 0.0000000 5.8573096
12 C 4.6774076 2.7188879 * 5.8573096 0.0000000
13 H 3.7790394 4.8145571 1.0732247 * 6.4301532
14 H 4.8145571 3.7790394 6.4301532 1.0732247 *
15 C 2.5898364 * 5.8378939 1.3095835 * 6.6415986
16 C 5.8378939 2.5898364 * 6.6415986 1.3095835 *
17 H 1.9023733 * 6.0659873 2.0845251 * 6.4115181
18 H 6.0659873 1.9023733 * 6.4115181 2.0845251 *
19 H 3.6021690 6.7667955 2.0958793 * 7.7077893
20 H 6.7667955 3.6021690 7.7077893 2.0958793 *
H H C C
1 C 4.9310238 2.2321110 * 5.1443948 2.4818695 *
2 C 2.2321110 * 4.9310238 2.4818695 * 5.1443948
3 C 4.6451962 2.7558751 * 4.3068677 3.7350696
4 C 2.7558751 * 4.6451962 3.7350696 4.3068677
5 C 3.4720374 4.1317063 2.9263982 * 4.8876777
6 C 4.1317063 3.4720374 4.8876777 2.9263982 *
7 H 5.5880555 2.5214718 * 4.9465088 4.0550455
8 H 2.5214718 * 5.5880555 4.0550455 4.9465088
9 H 3.7790394 4.8145571 2.5898364 * 5.8378939
10 H 4.8145571 3.7790394 5.8378939 2.5898364 *
11 C 1.0732247 * 6.4301532 1.3095835 * 6.6415986
12 C 6.4301532 1.0732247 * 6.6415986 1.3095835 *
13 H 0.0000000 7.1196409 2.0696596 * 7.0521596
14 H 7.1196409 0.0000000 7.0521596 2.0696596 *
15 C 2.0696596 * 7.0521596 0.0000000 7.5725560
16 C 7.0521596 2.0696596 * 7.5725560 0.0000000
17 H 3.0364424 6.6650905 1.0747454 * 7.4709769
18 H 6.6650905 3.0364424 7.4709769 1.0747454 *
19 H 2.4296204 * 8.1295926 1.0774919 * 8.6115911
20 H 8.1295926 2.4296204 * 8.6115911 1.0774919 *
H H H H
1 C 4.9906552 2.7101299 * 6.2034021 3.4812586
2 C 2.7101299 * 4.9906552 3.4812586 6.2034021
3 C 3.9234442 4.0906489 5.3839028 4.6357664
4 C 4.0906489 3.9234442 4.6357664 5.3839028
5 C 2.6004012 * 5.0317076 4.0033349 5.8654407
6 C 5.0317076 2.6004012 * 5.8654407 4.0033349
7 H 4.3555367 4.6440944 6.0018220 4.7818784
8 H 4.6440944 4.3555367 4.7818784 6.0018220
9 H 1.9023733 * 6.0659873 3.6021690 6.7667955
10 H 6.0659873 1.9023733 * 6.7667955 3.6021690
11 C 2.0845251 * 6.4115181 2.0958793 * 7.7077893
12 C 6.4115181 2.0845251 * 7.7077893 2.0958793 *
13 H 3.0364424 6.6650905 2.4296204 * 8.1295926
14 H 6.6650905 3.0364424 8.1295926 2.4296204 *
15 C 1.0747454 * 7.4709769 1.0774919 * 8.6115911
16 C 7.4709769 1.0747454 * 8.6115911 1.0774919 *
17 H 0.0000000 7.5231338 1.8240730 * 8.4628728
18 H 7.5231338 0.0000000 8.4628728 1.8240730 *
19 H 1.8240730 * 8.4628728 0.0000000 9.6590566
20 H 8.4628728 1.8240730 * 9.6590566 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 108.47%, TOTAL = 104.69%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18397822E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355466
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 5.1 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 4.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.86%, TOTAL = 104.45%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.770729430 -379.770729430 0.013506872 0.004992325
2 1 0 -379.771793308 -0.001063878 0.007349561 0.001968468
3 2 0 -379.771902162 -0.000108854 0.000835059 0.000311499
4 3 0 -379.771904721 -0.000002560 0.000212313 0.000119728
5 4 0 -379.771905027 -0.000000306 0.000047226 0.000016746
6 5 0 -379.771905035 -0.000000007 0.000020420 0.000006260
7 6 0 -379.771905035 -0.000000001 0.000004201 0.000001396
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7719050354 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 5.2 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 5.0 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 108.30%, TOTAL = 104.51%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 5.4 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.20 , TOTAL = 5.2 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 93.96%, TOTAL = 104.10%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 5.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 5.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.53%, TOTAL = 103.68%
NSERCH= 4 ENERGY= -379.7719050
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0026428 -0.0201203 0.0000000
2 C 6.0 0.0026428 0.0201203 0.0000000
3 C 6.0 -0.0091294 -0.0028269 0.0000000
4 C 6.0 0.0091294 0.0028269 0.0000000
5 C 6.0 -0.0057088 0.0034668 0.0000000
6 C 6.0 0.0057088 -0.0034668 0.0000000
7 H 1.0 0.0067454 0.0018141 0.0000000
8 H 1.0 -0.0067454 -0.0018141 0.0000000
9 H 1.0 0.0027738 -0.0073613 0.0000000
10 H 1.0 -0.0027738 0.0073613 0.0000000
11 C 6.0 -0.0163467 -0.0233150 0.0000000
12 C 6.0 0.0163467 0.0233150 0.0000000
13 H 1.0 0.0106352 -0.0008317 0.0000000
14 H 1.0 -0.0106352 0.0008317 0.0000000
15 C 6.0 0.0027016 0.0059589 0.0000000
16 C 6.0 -0.0027016 -0.0059589 0.0000000
17 H 1.0 -0.0038369 0.0035791 0.0000000
18 H 1.0 0.0038369 -0.0035791 0.0000000
19 H 1.0 0.0014882 0.0030970 0.0000000
20 H 1.0 -0.0014882 -0.0030970 0.0000000
MAXIMUM GRADIENT = 0.0233150 RMS GRADIENT = 0.0074502
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0126734621
PREDICTED ENERGY CHANGE WAS -0.0120977526 RATIO= 1.048
GDIIS STEP HAS LENGTH = 0.070155
RADIUS OF STEP TAKEN= 0.07016 CURRENT TRUST RADIUS= 0.21213
CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.62%
NSERCH= 5
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2915455631 -1.3859610529 0.0000000000
C 6.0 -1.3183079871 -0.4386926213 0.0000000000
C 6.0 -1.0246281247 0.9210813182 0.0000000000
H 1.0 -2.3484025671 -0.7590304171 0.0000000000
H 1.0 -1.8354760696 1.6300363035 0.0000000000
C 6.0 0.5759568997 2.8545771226 0.0000000000
H 1.0 1.6208035555 3.1685041592 0.0000000000
C 6.0 -0.3644489587 3.7709261520 0.0000000000
H 1.0 -1.4057619596 3.4950205321 0.0000000000
H 1.0 -0.1613960559 4.8299900993 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2915455631 1.3859610529 0.0000000000
C 6.0 -0.2915455631 -1.3859610529 0.0000000000
C 6.0 1.3183079871 0.4386926213 0.0000000000
C 6.0 -1.3183079871 -0.4386926213 0.0000000000
C 6.0 1.0246281247 -0.9210813182 0.0000000000
C 6.0 -1.0246281247 0.9210813182 0.0000000000
H 1.0 2.3484025671 0.7590304171 0.0000000000
H 1.0 -2.3484025671 -0.7590304171 0.0000000000
H 1.0 1.8354760696 -1.6300363035 0.0000000000
H 1.0 -1.8354760696 1.6300363035 0.0000000000
C 6.0 -0.5759568997 -2.8545771226 0.0000000000
C 6.0 0.5759568997 2.8545771226 0.0000000000
H 1.0 -1.6208035555 -3.1685041592 0.0000000000
H 1.0 1.6208035555 3.1685041592 0.0000000000
C 6.0 0.3644489587 -3.7709261520 0.0000000000
C 6.0 -0.3644489587 3.7709261520 0.0000000000
H 1.0 1.4057619596 -3.4950205321 0.0000000000
H 1.0 -1.4057619596 3.4950205321 0.0000000000
H 1.0 0.1613960559 -4.8299900993 0.0000000000
H 1.0 -0.1613960559 4.8299900993 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8325867 * 1.3969819 * 2.4333083 *
2 C 2.8325867 * 0.0000000 2.4333083 * 1.3969819 *
3 C 1.3969819 * 2.4333083 * 0.0000000 2.7787675 *
4 C 2.4333083 * 1.3969819 * 2.7787675 * 0.0000000
5 C 2.4207136 * 1.3958604 * 1.3911265 * 2.3920804 *
6 C 1.3958604 * 2.4207136 * 2.3920804 * 1.3911265 *
7 H 2.1502797 * 3.4015165 1.0787544 * 3.8573704
8 H 3.4015165 2.1502797 * 3.8573704 1.0787544 *
9 H 3.3882092 2.1409796 * 2.1323935 * 3.3712985
10 H 2.1409796 * 3.3882092 3.3712985 2.1323935 *
11 C 4.3283628 1.4959021 * 3.7991927 2.5273668 *
12 C 1.4959021 * 4.3283628 2.5273668 * 3.7991927
13 H 4.9396592 2.2235977 * 4.6529824 2.7465205 *
14 H 2.2235977 * 4.9396592 2.7465205 * 4.6529824
15 C 5.1574025 2.4735374 * 4.3163338 3.7330217
16 C 2.4735374 * 5.1574025 3.7330217 4.3163338
17 H 5.0065417 2.7072098 * 3.9346852 4.0941052
18 H 2.7072098 * 5.0065417 4.0941052 3.9346852
19 H 6.2173135 3.4736857 5.3942064 4.6338987
20 H 3.4736857 6.2173135 4.6338987 5.3942064
C C H H
1 C 2.4207136 * 1.3958604 * 2.1502797 * 3.4015165
2 C 1.3958604 * 2.4207136 * 3.4015165 2.1502797 *
3 C 1.3911265 * 2.3920804 * 1.0787544 * 3.8573704
4 C 2.3920804 * 1.3911265 * 3.8573704 1.0787544 *
5 C 0.0000000 2.7555425 * 2.1389610 * 3.3769212
6 C 2.7555425 * 0.0000000 3.3769212 2.1389610 *
7 H 2.1389610 * 3.3769212 0.0000000 4.9360396
8 H 3.3769212 2.1389610 * 4.9360396 0.0000000
9 H 1.0770755 * 3.8325445 2.4435084 * 4.2735807
10 H 3.8325445 1.0770755 * 4.2735807 2.4435084 *
11 C 2.5100355 * 3.8022234 4.6486598 2.7446092 *
12 C 3.8022234 2.5100355 * 2.7446092 * 4.6486598
13 H 3.4711984 4.1328119 5.5839166 2.5169354 *
14 H 4.1328119 3.4711984 2.5169354 * 5.5839166
15 C 2.9253123 * 4.8933086 4.9453593 4.0535268
16 C 4.8933086 2.9253123 * 4.0535268 4.9453593
17 H 2.6020042 * 5.0407094 4.3572377 4.6453625
18 H 5.0407094 2.6020042 * 4.6453625 4.3572377
19 H 4.0030910 5.8720930 6.0016787 4.7824473
20 H 5.8720930 4.0030910 4.7824473 6.0016787
H H C C
1 C 3.3882092 2.1409796 * 4.3283628 1.4959021 *
2 C 2.1409796 * 3.3882092 1.4959021 * 4.3283628
3 C 2.1323935 * 3.3712985 3.7991927 2.5273668 *
4 C 3.3712985 2.1323935 * 2.5273668 * 3.7991927
5 C 1.0770755 * 3.8325445 2.5100355 * 3.8022234
6 C 3.8325445 1.0770755 * 3.8022234 2.5100355 *
7 H 2.4435084 * 4.2735807 4.6486598 2.7446092 *
8 H 4.2735807 2.4435084 * 2.7446092 * 4.6486598
9 H 0.0000000 4.9095787 2.7045349 * 4.6581269
10 H 4.9095787 0.0000000 4.6581269 2.7045349 *
11 C 2.7045349 * 4.6581269 0.0000000 5.8242036
12 C 4.6581269 2.7045349 * 5.8242036 0.0000000
13 H 3.7832198 4.8033400 1.0909880 * 6.4111828
14 H 4.8033400 3.7832198 6.4111828 1.0909880 *
15 C 2.5975623 * 5.8318149 1.3130342 * 6.6288784
16 C 5.8318149 2.5975623 * 6.6288784 1.3130342 *
17 H 1.9138496 * 6.0639782 2.0826371 * 6.4035902
18 H 6.0639782 1.9138496 * 6.4035902 2.0826371 *
19 H 3.6114053 6.7616151 2.1085412 * 7.6957413
20 H 6.7616151 3.6114053 7.6957413 2.1085412 *
H H C C
1 C 4.9396592 2.2235977 * 5.1574025 2.4735374 *
2 C 2.2235977 * 4.9396592 2.4735374 * 5.1574025
3 C 4.6529824 2.7465205 * 4.3163338 3.7330217
4 C 2.7465205 * 4.6529824 3.7330217 4.3163338
5 C 3.4711984 4.1328119 2.9253123 * 4.8933086
6 C 4.1328119 3.4711984 4.8933086 2.9253123 *
7 H 5.5839166 2.5169354 * 4.9453593 4.0535268
8 H 2.5169354 * 5.5839166 4.0535268 4.9453593
9 H 3.7832198 4.8033400 2.5975623 * 5.8318149
10 H 4.8033400 3.7832198 5.8318149 2.5975623 *
11 C 1.0909880 * 6.4111828 1.3130342 * 6.6288784
12 C 6.4111828 1.0909880 * 6.6288784 1.3130342 *
13 H 0.0000000 7.1179836 2.0746421 * 7.0522422
14 H 7.1179836 0.0000000 7.0522422 2.0746421 *
15 C 2.0746421 * 7.0522422 0.0000000 7.5769934
16 C 7.0522422 2.0746421 * 7.5769934 0.0000000
17 H 3.0441274 6.6669936 1.0772449 * 7.4784776
18 H 6.6669936 3.0441274 7.4784776 1.0772449 *
19 H 2.4365490 * 8.1305461 1.0783538 * 8.6169759
20 H 8.1305461 2.4365490 * 8.6169759 1.0783538 *
H H H H
1 C 5.0065417 2.7072098 * 6.2173135 3.4736857
2 C 2.7072098 * 5.0065417 3.4736857 6.2173135
3 C 3.9346852 4.0941052 5.3942064 4.6338987
4 C 4.0941052 3.9346852 4.6338987 5.3942064
5 C 2.6020042 * 5.0407094 4.0030910 5.8720930
6 C 5.0407094 2.6020042 * 5.8720930 4.0030910
7 H 4.3572377 4.6453625 6.0016787 4.7824473
8 H 4.6453625 4.3572377 4.7824473 6.0016787
9 H 1.9138496 * 6.0639782 3.6114053 6.7616151
10 H 6.0639782 1.9138496 * 6.7616151 3.6114053
11 C 2.0826371 * 6.4035902 2.1085412 * 7.6957413
12 C 6.4035902 2.0826371 * 7.6957413 2.1085412 *
13 H 3.0441274 6.6669936 2.4365490 * 8.1305461
14 H 6.6669936 3.0441274 8.1305461 2.4365490 *
15 C 1.0772449 * 7.4784776 1.0783538 * 8.6169759
16 C 7.4784776 1.0772449 * 8.6169759 1.0783538 *
17 H 0.0000000 7.5342777 1.8249905 * 8.4712329
18 H 7.5342777 0.0000000 8.4712329 1.8249905 *
19 H 1.8249905 * 8.4712329 0.0000000 9.6653718
20 H 8.4712329 1.8249905 * 9.6653718 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 6.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 107.91%, TOTAL = 103.64%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17589116E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355643
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 6.2 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 6.0 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.69%, TOTAL = 103.48%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.772957743 -379.772957743 0.007260222 0.002833796
2 1 0 -379.773233425 -0.000275682 0.003866233 0.000851676
3 2 0 -379.773258465 -0.000025040 0.000502494 0.000217101
4 3 0 -379.773259227 -0.000000761 0.000141732 0.000073330
5 4 0 -379.773259326 -0.000000099 0.000035056 0.000012875
6 5 0 -379.773259330 -0.000000004 0.000009899 0.000003924
7 6 0 -379.773259330 0.000000000 0.000002354 0.000001002
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7732593301 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 6.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 94.30%, TOTAL = 103.37%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 6.5 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 6.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.59%, TOTAL = 103.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 7.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 6.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.56%, TOTAL = 102.97%
NSERCH= 5 ENERGY= -379.7732593
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000912 0.0036268 0.0000000
2 C 6.0 -0.0000912 -0.0036268 0.0000000
3 C 6.0 0.0092368 0.0090657 0.0000000
4 C 6.0 -0.0092368 -0.0090657 0.0000000
5 C 6.0 -0.0007127 -0.0145266 0.0000000
6 C 6.0 0.0007127 0.0145266 0.0000000
7 H 1.0 -0.0033265 -0.0016874 0.0000000
8 H 1.0 0.0033265 0.0016874 0.0000000
9 H 1.0 -0.0033847 -0.0011121 0.0000000
10 H 1.0 0.0033847 0.0011121 0.0000000
11 C 6.0 0.0039187 0.0060716 0.0000000
12 C 6.0 -0.0039187 -0.0060716 0.0000000
13 H 1.0 -0.0045049 -0.0064424 0.0000000
14 H 1.0 0.0045049 0.0064424 0.0000000
15 C 6.0 -0.0003543 -0.0000412 0.0000000
16 C 6.0 0.0003543 0.0000412 0.0000000
17 H 1.0 -0.0022182 0.0047757 0.0000000
18 H 1.0 0.0022182 -0.0047757 0.0000000
19 H 1.0 0.0028930 0.0016503 0.0000000
20 H 1.0 -0.0028930 -0.0016503 0.0000000
MAXIMUM GRADIENT = 0.0145266 RMS GRADIENT = 0.0043657
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0013542947
PREDICTED ENERGY CHANGE WAS -0.0012871112 RATIO= 1.052
GDIIS STEP HAS LENGTH = 0.042538
RADIUS OF STEP TAKEN= 0.04254 CURRENT TRUST RADIUS= 0.42426
CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.92%
NSERCH= 6
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2903348385 -1.3853052649 0.0000000000
C 6.0 -1.3123478585 -0.4381238635 0.0000000000
C 6.0 -1.0227479287 0.9143674471 0.0000000000
H 1.0 -2.3487524983 -0.7594483897 0.0000000000
H 1.0 -1.8378167112 1.6256790511 0.0000000000
C 6.0 0.5756519625 2.8530717474 0.0000000000
H 1.0 1.6188436521 3.1613210585 0.0000000000
C 6.0 -0.3651812860 3.7704439869 0.0000000000
H 1.0 -1.4084214312 3.5016304009 0.0000000000
H 1.0 -0.1577038548 4.8343806919 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2903348385 1.3853052649 0.0000000000
C 6.0 -0.2903348385 -1.3853052649 0.0000000000
C 6.0 1.3123478585 0.4381238635 0.0000000000
C 6.0 -1.3123478585 -0.4381238635 0.0000000000
C 6.0 1.0227479287 -0.9143674471 0.0000000000
C 6.0 -1.0227479287 0.9143674471 0.0000000000
H 1.0 2.3487524983 0.7594483897 0.0000000000
H 1.0 -2.3487524983 -0.7594483897 0.0000000000
H 1.0 1.8378167112 -1.6256790511 0.0000000000
H 1.0 -1.8378167112 1.6256790511 0.0000000000
C 6.0 -0.5756519625 -2.8530717474 0.0000000000
C 6.0 0.5756519625 2.8530717474 0.0000000000
H 1.0 -1.6188436521 -3.1613210585 0.0000000000
H 1.0 1.6188436521 3.1613210585 0.0000000000
C 6.0 0.3651812860 -3.7704439869 0.0000000000
C 6.0 -0.3651812860 3.7704439869 0.0000000000
H 1.0 1.4084214312 -3.5016304009 0.0000000000
H 1.0 -1.4084214312 3.5016304009 0.0000000000
H 1.0 0.1577038548 -4.8343806919 0.0000000000
H 1.0 -0.1577038548 4.8343806919 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8308055 * 1.3934358 * 2.4276502 *
2 C 2.8308055 * 0.0000000 2.4276502 * 1.3934358 *
3 C 1.3934358 * 2.4276502 * 0.0000000 2.7670991 *
4 C 2.4276502 * 1.3934358 * 2.7670991 * 0.0000000
5 C 2.4134878 * 1.3949798 * 1.3831489 * 2.3831660 *
6 C 1.3949798 * 2.4134878 * 2.3831660 * 1.3831489 *
7 H 2.1514600 * 3.4006985 1.0850733 * 3.8519911
8 H 3.4006985 2.1514600 * 3.8519911 1.0850733 *
9 H 3.3853695 2.1416836 * 2.1296479 * 3.3665745
10 H 2.1416836 * 3.3853695 3.3665745 2.1296479 *
11 C 4.3259418 1.4952406 * 3.7942736 2.5248157 *
12 C 1.4952406 * 4.3259418 2.5248157 * 3.7942736
13 H 4.9312041 2.2179197 * 4.6419702 2.7403910 *
14 H 2.2179197 * 4.9312041 2.7403910 * 4.6419702
15 C 5.1562925 2.4735780 * 4.3138345 3.7307454
16 C 2.4735780 * 5.1562925 3.7307454 4.3138345
17 H 5.0132083 2.7137806 * 3.9409255 4.0972744
18 H 2.7137806 * 5.0132083 4.0972744 3.9409255
19 H 6.2210999 3.4780540 5.3974538 4.6355287
20 H 3.4780540 6.2210999 4.6355287 5.3974538
C C H H
1 C 2.4134878 * 1.3949798 * 2.1514600 * 3.4006985
2 C 1.3949798 * 2.4134878 * 3.4006985 2.1514600 *
3 C 1.3831489 * 2.3831660 * 1.0850733 * 3.8519911
4 C 2.3831660 * 1.3831489 * 3.8519911 1.0850733 *
5 C 0.0000000 2.7437793 * 2.1354034 * 3.3750578
6 C 2.7437793 * 0.0000000 3.3750578 2.1354034 *
7 H 2.1354034 * 3.3750578 0.0000000 4.9369627
8 H 3.3750578 2.1354034 * 4.9369627 0.0000000
9 H 1.0818047 * 3.8255282 2.4392393 * 4.2752447
10 H 3.8255282 1.0818047 * 4.2752447 2.4392393 *
11 C 2.5126593 * 3.7938757 4.6478429 2.7435642 *
12 C 3.7938757 2.5126593 * 2.7435642 * 4.6478429
13 H 3.4679687 4.1190493 5.5780151 2.5103305 *
14 H 4.1190493 3.4679687 2.5103305 * 5.5780151
15 C 2.9307963 * 4.8860829 4.9451471 4.0535825
16 C 4.8860829 2.9307963 * 4.0535825 4.9451471
17 H 2.6158505 * 5.0409941 4.3636011 4.6514426
18 H 5.0409941 2.6158505 * 4.6514426 4.3636011
19 H 4.0143250 5.8686942 6.0076300 4.7840774
20 H 5.8686942 4.0143250 4.7840774 6.0076300
H H C C
1 C 3.3853695 2.1416836 * 4.3259418 1.4952406 *
2 C 2.1416836 * 3.3853695 1.4952406 * 4.3259418
3 C 2.1296479 * 3.3665745 3.7942736 2.5248157 *
4 C 3.3665745 2.1296479 * 2.5248157 * 3.7942736
5 C 1.0818047 * 3.8255282 2.5126593 * 3.7938757
6 C 3.8255282 1.0818047 * 3.7938757 2.5126593 *
7 H 2.4392393 * 4.2752447 4.6478429 2.7435642 *
8 H 4.2752447 2.4392393 * 2.7435642 * 4.6478429
9 H 0.0000000 4.9073018 2.7076418 * 4.6531998
10 H 4.9073018 0.0000000 4.6531998 2.7076418 *
11 C 2.7076418 * 4.6531998 0.0000000 5.8211317
12 C 4.6531998 2.7076418 * 5.8211317 0.0000000
13 H 3.7824195 4.7920058 1.0877806 * 6.4022443
14 H 4.7920058 3.7824195 6.4022443 1.0877806 *
15 C 2.6016671 * 5.8284941 1.3140544 * 6.6268589
16 C 5.8284941 2.6016671 * 6.6268589 1.3140544 *
17 H 1.9244671 * 6.0685554 2.0873849 * 6.4090362
18 H 6.0685554 1.9244671 * 6.4090362 2.0873849 *
19 H 3.6219533 6.7612480 2.1126751 * 7.6988055
20 H 6.7612480 3.6219533 7.6988055 2.1126751 *
H H C C
1 C 4.9312041 2.2179197 * 5.1562925 2.4735780 *
2 C 2.2179197 * 4.9312041 2.4735780 * 5.1562925
3 C 4.6419702 2.7403910 * 4.3138345 3.7307454
4 C 2.7403910 * 4.6419702 3.7307454 4.3138345
5 C 3.4679687 4.1190493 2.9307963 * 4.8860829
6 C 4.1190493 3.4679687 4.8860829 2.9307963 *
7 H 5.5780151 2.5103305 * 4.9451471 4.0535825
8 H 2.5103305 * 5.5780151 4.0535825 4.9451471
9 H 3.7824195 4.7920058 2.6016671 * 5.8284941
10 H 4.7920058 3.7824195 5.8284941 2.6016671 *
11 C 1.0877806 * 6.4022443 1.3140544 * 6.6268589
12 C 6.4022443 1.0877806 * 6.6268589 1.3140544 *
13 H 0.0000000 7.1034092 2.0754242 * 7.0442200
14 H 7.1034092 0.0000000 7.0442200 2.0754242 *
15 C 2.0754242 * 7.0442200 0.0000000 7.5761746
16 C 7.0442200 2.0754242 * 7.5761746 0.0000000
17 H 3.0463329 6.6662733 1.0773165 * 7.4852343
18 H 6.6662733 3.0463329 7.4852343 1.0773165 *
19 H 2.4403380 * 8.1281102 1.0839780 * 8.6206970
20 H 8.1281102 2.4403380 * 8.6206970 1.0839780 *
H H H H
1 C 5.0132083 2.7137806 * 6.2210999 3.4780540
2 C 2.7137806 * 5.0132083 3.4780540 6.2210999
3 C 3.9409255 4.0972744 5.3974538 4.6355287
4 C 4.0972744 3.9409255 4.6355287 5.3974538
5 C 2.6158505 * 5.0409941 4.0143250 5.8686942
6 C 5.0409941 2.6158505 * 5.8686942 4.0143250
7 H 4.3636011 4.6514426 6.0076300 4.7840774
8 H 4.6514426 4.3636011 4.7840774 6.0076300
9 H 1.9244671 * 6.0685554 3.6219533 6.7612480
10 H 6.0685554 1.9244671 * 6.7612480 3.6219533
11 C 2.0873849 * 6.4090362 2.1126751 * 7.6988055
12 C 6.4090362 2.0873849 * 7.6988055 2.1126751 *
13 H 3.0463329 6.6662733 2.4403380 * 8.1281102
14 H 6.6662733 3.0463329 8.1281102 2.4403380 *
15 C 1.0773165 * 7.4852343 1.0839780 * 8.6206970
16 C 7.4852343 1.0773165 * 8.6206970 1.0839780 *
17 H 0.0000000 7.5485274 1.8277083 * 8.4818529
18 H 7.5485274 0.0000000 8.4818529 1.8277083 *
19 H 1.8277083 * 8.4818529 0.0000000 9.6739045
20 H 8.4818529 1.8277083 * 9.6739045 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 7.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 107.54%, TOTAL = 102.94%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18170762E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355913
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.25 , TOTAL = 7.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 7.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 103.78%, TOTAL = 102.97%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.773856180 -379.773856180 0.001471641 0.000955899
2 1 0 -379.773886291 -0.000030111 0.000762383 0.000258194
3 2 0 -379.773888547 -0.000002256 0.000344466 0.000110943
4 3 0 -379.773888694 -0.000000147 0.000039565 0.000027273
5 4 0 -379.773888704 -0.000000009 0.000015708 0.000004947
6 5 0 -379.773888705 -0.000000001 0.000013157 0.000002377
7 6 0 -379.773888705 0.000000000 0.000001695 0.000000590
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.04 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7738887048 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 7.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 7.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 94.46%, TOTAL = 102.88%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 7.5 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 7.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.62%, TOTAL = 102.79%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.53 , TOTAL = 8.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 7.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 101.31%, TOTAL = 102.69%
NSERCH= 6 ENERGY= -379.7738887
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0019915 0.0022018 0.0000000
2 C 6.0 -0.0019915 -0.0022018 0.0000000
3 C 6.0 -0.0027097 0.0009209 0.0000000
4 C 6.0 0.0027097 -0.0009209 0.0000000
5 C 6.0 -0.0039578 -0.0013886 0.0000000
6 C 6.0 0.0039578 0.0013886 0.0000000
7 H 1.0 0.0022678 -0.0000706 0.0000000
8 H 1.0 -0.0022678 0.0000706 0.0000000
9 H 1.0 -0.0002560 -0.0040564 0.0000000
10 H 1.0 0.0002560 0.0040564 0.0000000
11 C 6.0 -0.0005956 0.0055615 0.0000000
12 C 6.0 0.0005956 -0.0055615 0.0000000
13 H 1.0 -0.0020520 -0.0049944 0.0000000
14 H 1.0 0.0020520 0.0049944 0.0000000
15 C 6.0 0.0023537 0.0049197 0.0000000
16 C 6.0 -0.0023537 -0.0049197 0.0000000
17 H 1.0 -0.0020667 0.0038828 0.0000000
18 H 1.0 0.0020667 -0.0038828 0.0000000
19 H 1.0 0.0019543 -0.0033354 0.0000000
20 H 1.0 -0.0019543 0.0033354 0.0000000
MAXIMUM GRADIENT = 0.0055615 RMS GRADIENT = 0.0024545
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0006293747
PREDICTED ENERGY CHANGE WAS -0.0007522442 RATIO= 0.837
GDIIS STEP HAS LENGTH = 0.068446
RADIUS OF STEP TAKEN= 0.06845 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.65%
NSERCH= 7
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2863568417 -1.3833520371 0.0000000000
C 6.0 -1.3098409778 -0.4398186707 0.0000000000
C 6.0 -1.0237596575 0.9083434822 0.0000000000
H 1.0 -2.3453848369 -0.7594015363 0.0000000000
H 1.0 -1.8400799322 1.6150046781 0.0000000000
C 6.0 0.5735947445 2.8541001479 0.0000000000
H 1.0 1.6151537475 3.1475492116 0.0000000000
C 6.0 -0.3640675668 3.7755881414 0.0000000000
H 1.0 -1.4134614138 3.5140105288 0.0000000000
H 1.0 -0.1513413912 4.8363844106 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2863568417 1.3833520371 0.0000000000
C 6.0 -0.2863568417 -1.3833520371 0.0000000000
C 6.0 1.3098409778 0.4398186707 0.0000000000
C 6.0 -1.3098409778 -0.4398186707 0.0000000000
C 6.0 1.0237596575 -0.9083434822 0.0000000000
C 6.0 -1.0237596575 0.9083434822 0.0000000000
H 1.0 2.3453848369 0.7594015363 0.0000000000
H 1.0 -2.3453848369 -0.7594015363 0.0000000000
H 1.0 1.8400799322 -1.6150046781 0.0000000000
H 1.0 -1.8400799322 1.6150046781 0.0000000000
C 6.0 -0.5735947445 -2.8541001479 0.0000000000
C 6.0 0.5735947445 2.8541001479 0.0000000000
H 1.0 -1.6151537475 -3.1475492116 0.0000000000
H 1.0 1.6151537475 3.1475492116 0.0000000000
C 6.0 0.3640675668 -3.7755881414 0.0000000000
C 6.0 -0.3640675668 3.7755881414 0.0000000000
H 1.0 1.4134614138 -3.5140105288 0.0000000000
H 1.0 -1.4134614138 3.5140105288 0.0000000000
H 1.0 0.1513413912 -4.8363844106 0.0000000000
H 1.0 -0.1513413912 4.8363844106 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8253588 * 1.3920399 * 2.4231795 *
2 C 2.8253588 * 0.0000000 2.4231795 * 1.3920399 *
3 C 1.3920399 * 2.4231795 * 0.0000000 2.7634210 *
4 C 2.4231795 * 1.3920399 * 2.7634210 * 0.0000000
5 C 2.4074117 * 1.3935704 * 1.3781813 * 2.3801696 *
6 C 1.3935704 * 2.4074117 * 2.3801696 * 1.3781813 *
7 H 2.1514903 * 3.3937379 1.0837363 * 3.8469215
8 H 3.3937379 2.1514903 * 3.8469215 1.0837363 *
9 H 3.3770103 2.1390176 * 2.1221339 * 3.3620030
10 H 2.1390176 * 3.3770103 3.3620030 2.1221339 *
11 C 4.3238314 1.4985345 * 3.7943684 2.5240471 *
12 C 1.4985345 * 4.3238314 2.5240471 * 3.7943684
13 H 4.9137367 2.2086405 * 4.6286934 2.7248891 *
14 H 2.2086405 * 4.9137367 2.7248891 * 4.6286934
15 C 5.1595254 2.4790816 * 4.3202016 3.7322015
16 C 2.4790816 * 5.1595254 3.7322015 4.3202016
17 H 5.0253880 2.7256353 * 3.9551868 4.1069492
18 H 2.7256353 * 5.0253880 4.1069492 3.9551868
19 H 6.2212017 3.4806626 5.4018923 4.6330168
20 H 3.4806626 6.2212017 4.6330168 5.4018923
C C H H
1 C 2.4074117 * 1.3935704 * 2.1514903 * 3.3937379
2 C 1.3935704 * 2.4074117 * 3.3937379 2.1514903 *
3 C 1.3781813 * 2.3801696 * 1.0837363 * 3.8469215
4 C 2.3801696 * 1.3781813 * 3.8469215 1.0837363 *
5 C 0.0000000 2.7372773 * 2.1279254 * 3.3724351
6 C 2.7372773 * 0.0000000 3.3724351 2.1279254 *
7 H 2.1279254 * 3.3724351 0.0000000 4.9305256
8 H 3.3724351 2.1279254 * 4.9305256 0.0000000
9 H 1.0796985 * 3.8169180 2.4275786 * 4.2720220
10 H 3.8169180 1.0796985 * 4.2720220 2.4275786 *
11 C 2.5174412 * 3.7892784 4.6451950 2.7435383 *
12 C 3.7892784 2.5174412 * 2.7435383 * 4.6451950
13 H 3.4609112 4.0987818 5.5632841 2.4972959 *
14 H 4.0987818 3.4609112 2.4972959 * 5.5632841
15 C 2.9421566 * 4.8852103 4.9489140 4.0544437
16 C 4.8852103 2.9421566 * 4.0544437 4.9489140
17 H 2.6346476 * 5.0494813 4.3738464 4.6601283
18 H 5.0494813 2.6346476 * 4.6601283 4.3738464
19 H 4.0237568 5.8636815 6.0105447 4.7807354
20 H 5.8636815 4.0237568 4.7807354 6.0105447
H H C C
1 C 3.3770103 2.1390176 * 4.3238314 1.4985345 *
2 C 2.1390176 * 3.3770103 1.4985345 * 4.3238314
3 C 2.1221339 * 3.3620030 3.7943684 2.5240471 *
4 C 3.3620030 2.1221339 * 2.5240471 * 3.7943684
5 C 1.0796985 * 3.8169180 2.5174412 * 3.7892784
6 C 3.8169180 1.0796985 * 3.7892784 2.5174412 *
7 H 2.4275786 * 4.2720220 4.6451950 2.7435383 *
8 H 4.2720220 2.4275786 * 2.7435383 * 4.6451950
9 H 0.0000000 4.8965842 2.7131500 * 4.6450923
10 H 4.8965842 0.0000000 4.6450923 2.7131500 *
11 C 2.7131500 * 4.6450923 0.0000000 5.8223358
12 C 4.6450923 2.7131500 * 5.8223358 0.0000000
13 H 3.7798588 4.7678623 1.0821079 * 6.3883030
14 H 4.7678623 3.7798588 6.3883030 1.0821079 *
15 C 2.6166263 * 5.8238095 1.3146675 * 6.6329985
16 C 5.8238095 2.6166263 * 6.6329985 1.3146675 *
17 H 1.9463367 * 6.0739055 2.0937703 * 6.4232554
18 H 6.0739055 1.9463367 * 6.4232554 2.0937703 *
19 H 3.6371864 6.7517539 2.1106831 * 7.7020679
20 H 6.7517539 3.6371864 7.7020679 2.1106831 *
H H C C
1 C 4.9137367 2.2086405 * 5.1595254 2.4790816 *
2 C 2.2086405 * 4.9137367 2.4790816 * 5.1595254
3 C 4.6286934 2.7248891 * 4.3202016 3.7322015
4 C 2.7248891 * 4.6286934 3.7322015 4.3202016
5 C 3.4609112 4.0987818 2.9421566 * 4.8852103
6 C 4.0987818 3.4609112 4.8852103 2.9421566 *
7 H 5.5632841 2.4972959 * 4.9489140 4.0544437
8 H 2.4972959 * 5.5632841 4.0544437 4.9489140
9 H 3.7798588 4.7678623 2.6166263 * 5.8238095
10 H 4.7678623 3.7798588 5.8238095 2.6166263 *
11 C 1.0821079 * 6.3883030 1.3146675 * 6.6329985
12 C 6.3883030 1.0821079 * 6.6329985 1.3146675 *
13 H 0.0000000 7.0755318 2.0764754 * 7.0352717
14 H 7.0755318 0.0000000 7.0352717 2.0764754 *
15 C 2.0764754 * 7.0352717 0.0000000 7.5862009
16 C 7.0352717 2.0764754 * 7.5862009 0.0000000
17 H 3.0507054 6.6646124 1.0815037 * 7.5031899
18 H 6.6646124 3.0507054 7.5031899 1.0815037 *
19 H 2.4439045 * 8.1170156 1.0819155 * 8.6273819
20 H 8.1170156 2.4439045 * 8.6273819 1.0819155 *
H H H H
1 C 5.0253880 2.7256353 * 6.2212017 3.4806626
2 C 2.7256353 * 5.0253880 3.4806626 6.2212017
3 C 3.9551868 4.1069492 5.4018923 4.6330168
4 C 4.1069492 3.9551868 4.6330168 5.4018923
5 C 2.6346476 * 5.0494813 4.0237568 5.8636815
6 C 5.0494813 2.6346476 * 5.8636815 4.0237568
7 H 4.3738464 4.6601283 6.0105447 4.7807354
8 H 4.6601283 4.3738464 4.7807354 6.0105447
9 H 1.9463367 * 6.0739055 3.6371864 6.7517539
10 H 6.0739055 1.9463367 * 6.7517539 3.6371864
11 C 2.0937703 * 6.4232554 2.1106831 * 7.7020679
12 C 6.4232554 2.0937703 * 7.7020679 2.1106831 *
13 H 3.0507054 6.6646124 2.4439045 * 8.1170156
14 H 6.6646124 3.0507054 8.1170156 2.4439045 *
15 C 1.0815037 * 7.5031899 1.0819155 * 8.6273819
16 C 7.5031899 1.0815037 * 8.6273819 1.0819155 *
17 H 0.0000000 7.5752606 1.8280097 * 8.4957462
18 H 7.5752606 0.0000000 8.4957462 1.8280097 *
19 H 1.8280097 * 8.4957462 0.0000000 9.6775035
20 H 8.4957462 1.8280097 * 9.6775035 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 8.1 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 107.74%, TOTAL = 102.67%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18584091E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355882
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.23 , TOTAL = 8.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 8.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 95.28%, TOTAL = 102.45%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.774496025 -379.774496025 0.002587928 0.001304066
2 1 0 -379.774541044 -0.000045019 0.001003522 0.000282875
3 2 0 -379.774544453 -0.000003409 0.000165232 0.000054885
4 3 0 -379.774544535 -0.000000082 0.000027216 0.000012730
5 4 0 -379.774544539 -0.000000004 0.000005944 0.000002000
6 5 0 -379.774544539 0.000000000 0.000002625 0.000000972
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7745445391 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 8.4 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 8.2 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 109.15%, TOTAL = 102.50%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 8.6 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 8.4 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.84%, TOTAL = 102.44%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 9.1 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 8.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 99.35%, TOTAL = 102.26%
NSERCH= 7 ENERGY= -379.7745445
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0012172 -0.0021126 0.0000000
2 C 6.0 -0.0012172 0.0021126 0.0000000
3 C 6.0 -0.0038561 -0.0027968 0.0000000
4 C 6.0 0.0038561 0.0027968 0.0000000
5 C 6.0 -0.0031825 0.0034688 0.0000000
6 C 6.0 0.0031825 -0.0034688 0.0000000
7 H 1.0 0.0013511 -0.0010130 0.0000000
8 H 1.0 -0.0013511 0.0010130 0.0000000
9 H 1.0 -0.0015053 -0.0021575 0.0000000
10 H 1.0 0.0015053 0.0021575 0.0000000
11 C 6.0 -0.0067497 0.0009146 0.0000000
12 C 6.0 0.0067497 -0.0009146 0.0000000
13 H 1.0 0.0024385 -0.0020879 0.0000000
14 H 1.0 -0.0024385 0.0020879 0.0000000
15 C 6.0 -0.0003645 0.0016099 0.0000000
16 C 6.0 0.0003645 -0.0016099 0.0000000
17 H 1.0 0.0017326 0.0039471 0.0000000
18 H 1.0 -0.0017326 -0.0039471 0.0000000
19 H 1.0 0.0023708 -0.0013442 0.0000000
20 H 1.0 -0.0023708 0.0013442 0.0000000
MAXIMUM GRADIENT = 0.0067497 RMS GRADIENT = 0.0022061
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0006558343
PREDICTED ENERGY CHANGE WAS -0.0004884086 RATIO= 1.343
GDIIS STEP HAS LENGTH = 0.104026
RADIUS OF STEP TAKEN= 0.10403 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.22%
NSERCH= 8
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2802390946 -1.3824292192 0.0000000000
C 6.0 -1.3061872407 -0.4438047465 0.0000000000
C 6.0 -1.0261369290 0.9010003175 0.0000000000
H 1.0 -2.3417946884 -0.7611075717 0.0000000000
H 1.0 -1.8460425377 1.6001591526 0.0000000000
C 6.0 0.5661886865 2.8550060901 0.0000000000
H 1.0 1.6122066948 3.1271772919 0.0000000000
C 6.0 -0.3661547572 3.7823923377 0.0000000000
H 1.0 -1.4170441994 3.5348819712 0.0000000000
H 1.0 -0.1400895176 4.8397375945 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2802390946 1.3824292192 0.0000000000
C 6.0 -0.2802390946 -1.3824292192 0.0000000000
C 6.0 1.3061872407 0.4438047465 0.0000000000
C 6.0 -1.3061872407 -0.4438047465 0.0000000000
C 6.0 1.0261369290 -0.9010003175 0.0000000000
C 6.0 -1.0261369290 0.9010003175 0.0000000000
H 1.0 2.3417946884 0.7611075717 0.0000000000
H 1.0 -2.3417946884 -0.7611075717 0.0000000000
H 1.0 1.8460425377 -1.6001591526 0.0000000000
H 1.0 -1.8460425377 1.6001591526 0.0000000000
C 6.0 -0.5661886865 -2.8550060901 0.0000000000
C 6.0 0.5661886865 2.8550060901 0.0000000000
H 1.0 -1.6122066948 -3.1271772919 0.0000000000
H 1.0 1.6122066948 3.1271772919 0.0000000000
C 6.0 0.3661547572 -3.7823923377 0.0000000000
C 6.0 -0.3661547572 3.7823923377 0.0000000000
H 1.0 1.4170441994 -3.5348819712 0.0000000000
H 1.0 -1.4170441994 3.5348819712 0.0000000000
H 1.0 0.1400895176 -4.8397375945 0.0000000000
H 1.0 -0.1400895176 4.8397375945 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8210952 * 1.3905342 * 2.4190657 *
2 C 2.8210952 * 0.0000000 2.4190657 * 1.3905342 *
3 C 1.3905342 * 2.4190657 * 0.0000000 2.7590489 *
4 C 2.4190657 * 1.3905342 * 2.7590489 * 0.0000000
5 C 2.4021686 * 1.3922615 * 1.3736553 * 2.3767128 *
6 C 1.3922615 * 2.4021686 * 2.3767128 * 1.3736553 *
7 H 2.1531493 * 3.3867110 1.0831269 * 3.8418206
8 H 3.3867110 2.1531493 * 3.8418206 1.0831269 *
9 H 3.3686160 2.1374003 * 2.1140559 * 3.3576343
10 H 2.1374003 * 3.3686160 3.3576343 2.1140559 *
11 C 4.3211454 1.5000833 * 3.7931444 2.5221994 *
12 C 1.5000833 * 4.3211454 2.5221994 * 3.7931444
13 H 4.8905932 2.1950589 * 4.6118257 2.7007658 *
14 H 2.1950589 * 4.8905932 2.7007658 * 4.6118257
15 C 5.1655361 2.4854875 * 4.3294807 3.7340186
16 C 2.4854875 * 5.1655361 3.7340186 4.3294807
17 H 5.0470066 2.7411354 * 3.9802308 4.1195568
18 H 2.7411354 * 5.0470066 4.1195568 3.9802308
19 H 6.2237450 3.4827658 5.4106934 4.6277362
20 H 3.4827658 6.2237450 4.6277362 5.4106934
C C H H
1 C 2.4021686 * 1.3922615 * 2.1531493 * 3.3867110
2 C 1.3922615 * 2.4021686 * 3.3867110 2.1531493 *
3 C 1.3736553 * 2.3767128 * 1.0831269 * 3.8418206
4 C 2.3767128 * 1.3736553 * 3.8418206 1.0831269 *
5 C 0.0000000 2.7311233 * 2.1198014 * 3.3708357
6 C 2.7311233 * 0.0000000 3.3708357 2.1198014 *
7 H 2.1198014 * 3.3708357 0.0000000 4.9247486
8 H 3.3708357 2.1198014 * 4.9247486 0.0000000
9 H 1.0775288 * 3.8085711 2.4127475 * 4.2710641
10 H 3.8085711 1.0775288 * 4.2710641 2.4127475 *
11 C 2.5206427 * 3.7840635 4.6403281 2.7453939 *
12 C 3.7840635 2.5206427 * 2.7453939 * 4.6403281
13 H 3.4520604 4.0705887 5.5455285 2.4760017 *
14 H 4.0705887 3.4520604 2.4760017 * 5.5455285
15 C 2.9560102 * 4.8859639 4.9544469 4.0572345
16 C 4.8859639 2.9560102 * 4.0572345 4.9544469
17 H 2.6627319 * 5.0642063 4.3943930 4.6714767
18 H 5.0642063 2.6627319 * 4.6714767 4.3943930
19 H 4.0371687 5.8579993 6.0180539 4.7744080
20 H 5.8579993 4.0371687 4.7744080 6.0180539
H H C C
1 C 3.3686160 2.1374003 * 4.3211454 1.5000833 *
2 C 2.1374003 * 3.3686160 1.5000833 * 4.3211454
3 C 2.1140559 * 3.3576343 3.7931444 2.5221994 *
4 C 3.3576343 2.1140559 * 2.5221994 * 3.7931444
5 C 1.0775288 * 3.8085711 2.5206427 * 3.7840635
6 C 3.8085711 1.0775288 * 3.7840635 2.5206427 *
7 H 2.4127475 * 4.2710641 4.6403281 2.7453939 *
8 H 4.2710641 2.4127475 * 2.7453939 * 4.6403281
9 H 0.0000000 4.8860546 2.7190992 * 4.6353558
10 H 4.8860546 0.0000000 4.6353558 2.7190992 *
11 C 2.7190992 * 4.6353558 0.0000000 5.8212127
12 C 4.6353558 2.7190992 * 5.8212127 0.0000000
13 H 3.7803799 4.7331162 1.0808473 * 6.3664688
14 H 4.7331162 3.7803799 6.3664688 1.0808473 *
15 C 2.6367043 * 5.8194224 1.3150321 * 6.6404120
16 C 5.8194224 2.6367043 * 6.6404120 1.3150321 *
17 H 1.9817144 * 6.0841090 2.0965314 * 6.4462877
18 H 6.0841090 1.9817144 * 6.4462877 2.0965314 *
19 H 3.6613036 6.7392129 2.1066533 * 7.7065324
20 H 6.7392129 3.6613036 7.7065324 2.1066533 *
H H C C
1 C 4.8905932 2.1950589 * 5.1655361 2.4854875 *
2 C 2.1950589 * 4.8905932 2.4854875 * 5.1655361
3 C 4.6118257 2.7007658 * 4.3294807 3.7340186
4 C 2.7007658 * 4.6118257 3.7340186 4.3294807
5 C 3.4520604 4.0705887 2.9560102 * 4.8859639
6 C 4.0705887 3.4520604 4.8859639 2.9560102 *
7 H 5.5455285 2.4760017 * 4.9544469 4.0572345
8 H 2.4760017 * 5.5455285 4.0572345 4.9544469
9 H 3.7803799 4.7331162 2.6367043 * 5.8194224
10 H 4.7331162 3.7803799 5.8194224 2.6367043 *
11 C 1.0808473 * 6.3664688 1.3150321 * 6.6404120
12 C 6.3664688 1.0808473 * 6.6404120 1.3150321 *
13 H 0.0000000 7.0366038 2.0840395 * 7.0210254
14 H 7.0366038 0.0000000 7.0210254 2.0840395 *
15 C 2.0840395 * 7.0210254 0.0000000 7.6001477
16 C 7.0210254 2.0840395 * 7.6001477 0.0000000
17 H 3.0565641 6.6649173 1.0796435 * 7.5314210
18 H 6.6649173 3.0565641 7.5314210 1.0796435 *
19 H 2.4501846 * 8.1017814 1.0812421 * 8.6369791
20 H 8.1017814 2.4501846 * 8.6369791 1.0812421 *
H H H H
1 C 5.0470066 2.7411354 * 6.2237450 3.4827658
2 C 2.7411354 * 5.0470066 3.4827658 6.2237450
3 C 3.9802308 4.1195568 5.4106934 4.6277362
4 C 4.1195568 3.9802308 4.6277362 5.4106934
5 C 2.6627319 * 5.0642063 4.0371687 5.8579993
6 C 5.0642063 2.6627319 * 5.8579993 4.0371687
7 H 4.3943930 4.6714767 6.0180539 4.7744080
8 H 4.6714767 4.3943930 4.7744080 6.0180539
9 H 1.9817144 * 6.0841090 3.6613036 6.7392129
10 H 6.0841090 1.9817144 * 6.7392129 3.6613036
11 C 2.0965314 * 6.4462877 2.1066533 * 7.7065324
12 C 6.4462877 2.0965314 * 7.7065324 2.1066533 *
13 H 3.0565641 6.6649173 2.4501846 * 8.1017814
14 H 6.6649173 3.0565641 8.1017814 2.4501846 *
15 C 1.0796435 * 7.5314210 1.0812421 * 8.6369791
16 C 7.5314210 1.0796435 * 8.6369791 1.0812421 *
17 H 0.0000000 7.6166672 1.8257222 * 8.5181523
18 H 7.6166672 0.0000000 8.5181523 1.8257222 *
19 H 1.8257222 * 8.5181523 0.0000000 9.6835293
20 H 8.5181523 1.8257222 * 9.6835293 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 9.1 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8.9 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 107.81%, TOTAL = 102.24%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18994927E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355766
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.25 , TOTAL = 9.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 9.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 103.68%, TOTAL = 102.28%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.775017152 -379.775017152 0.004073810 0.001908290
2 1 0 -379.775123361 -0.000106209 0.001627392 0.000565709
3 2 0 -379.775131524 -0.000008163 0.000316514 0.000094007
4 3 0 -379.775131653 -0.000000129 0.000060507 0.000046272
5 4 0 -379.775131678 -0.000000025 0.000023274 0.000006586
6 5 0 -379.775131679 -0.000000001 0.000012881 0.000002008
7 6 0 -379.775131679 0.000000000 0.000002652 0.000000723
8 7 0 -379.775131679 0.000000000 0.000000503 0.000000126
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.03 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7751316791 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 9.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 9.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 95.16%, TOTAL = 102.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 9.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 9.4 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 99.79%, TOTAL = 102.16%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.53 , TOTAL = 10.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 10.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 101.33%, TOTAL = 102.12%
NSERCH= 8 ENERGY= -379.7751317
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0017422 -0.0053260 0.0000000
2 C 6.0 -0.0017422 0.0053260 0.0000000
3 C 6.0 -0.0058790 -0.0060489 0.0000000
4 C 6.0 0.0058790 0.0060489 0.0000000
5 C 6.0 -0.0023208 0.0075768 0.0000000
6 C 6.0 0.0023208 -0.0075768 0.0000000
7 H 1.0 0.0011489 -0.0021087 0.0000000
8 H 1.0 -0.0011489 0.0021087 0.0000000
9 H 1.0 -0.0026880 0.0000896 0.0000000
10 H 1.0 0.0026880 -0.0000896 0.0000000
11 C 6.0 -0.0077563 -0.0030500 0.0000000
12 C 6.0 0.0077563 0.0030500 0.0000000
13 H 1.0 0.0028364 0.0008969 0.0000000
14 H 1.0 -0.0028364 -0.0008969 0.0000000
15 C 6.0 0.0032427 0.0014894 0.0000000
16 C 6.0 -0.0032427 -0.0014894 0.0000000
17 H 1.0 0.0001026 0.0023931 0.0000000
18 H 1.0 -0.0001026 -0.0023931 0.0000000
19 H 1.0 0.0020591 -0.0005611 0.0000000
20 H 1.0 -0.0020591 0.0005611 0.0000000
MAXIMUM GRADIENT = 0.0077563 RMS GRADIENT = 0.0030533
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0005871399
PREDICTED ENERGY CHANGE WAS -0.0000173221 RATIO= 33.895
GDIIS STEP HAS LENGTH = 0.104441
RADIUS OF STEP TAKEN= 0.10444 CURRENT TRUST RADIUS= 0.25000
CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.09%
NSERCH= 9
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2726862340 -1.3842290109 0.0000000000
C 6.0 -1.3037120644 -0.4496556351 0.0000000000
C 6.0 -1.0292660269 0.8958943848 0.0000000000
H 1.0 -2.3400126513 -0.7659087667 0.0000000000
H 1.0 -1.8560087648 1.5886331952 0.0000000000
C 6.0 0.5579257617 2.8546719706 0.0000000000
H 1.0 1.6087437253 3.1087139510 0.0000000000
C 6.0 -0.3653735879 3.7905629480 0.0000000000
H 1.0 -1.4214490326 3.5562372375 0.0000000000
H 1.0 -0.1274982425 4.8428549808 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2726862340 1.3842290109 0.0000000000
C 6.0 -0.2726862340 -1.3842290109 0.0000000000
C 6.0 1.3037120644 0.4496556351 0.0000000000
C 6.0 -1.3037120644 -0.4496556351 0.0000000000
C 6.0 1.0292660269 -0.8958943848 0.0000000000
C 6.0 -1.0292660269 0.8958943848 0.0000000000
H 1.0 2.3400126513 0.7659087667 0.0000000000
H 1.0 -2.3400126513 -0.7659087667 0.0000000000
H 1.0 1.8560087648 -1.5886331952 0.0000000000
H 1.0 -1.8560087648 1.5886331952 0.0000000000
C 6.0 -0.5579257617 -2.8546719706 0.0000000000
C 6.0 0.5579257617 2.8546719706 0.0000000000
H 1.0 -1.6087437253 -3.1087139510 0.0000000000
H 1.0 1.6087437253 3.1087139510 0.0000000000
C 6.0 0.3653735879 -3.7905629480 0.0000000000
C 6.0 -0.3653735879 3.7905629480 0.0000000000
H 1.0 1.4214490326 -3.5562372375 0.0000000000
H 1.0 -1.4214490326 3.5562372375 0.0000000000
H 1.0 0.1274982425 -4.8428549808 0.0000000000
H 1.0 -0.1274982425 4.8428549808 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8216646 * 1.3915609 * 2.4182978 *
2 C 2.8216646 * 0.0000000 2.4182978 * 1.3915609 *
3 C 1.3915609 * 2.4182978 * 0.0000000 2.7581554 *
4 C 2.4182978 * 1.3915609 * 2.7581554 * 0.0000000
5 C 2.4023688 * 1.3905216 * 1.3732536 * 2.3752717 *
6 C 1.3905216 * 2.4023688 * 2.3752717 * 1.3732536 *
7 H 2.1578133 * 3.3836796 1.0834828 * 3.8411361
8 H 3.3836796 2.1578133 * 3.8411361 1.0834828 *
9 H 3.3682072 2.1384863 * 2.1117891 * 3.3587357
10 H 2.1384863 * 3.3682072 3.3587357 2.1117891 *
11 C 4.3195136 1.4978532 * 3.7926608 2.5179954 *
12 C 1.4978532 * 4.3195136 2.5179954 * 3.7926608
13 H 4.8709666 2.1814898 * 4.5983033 2.6764969 *
14 H 2.1814898 * 4.8709666 2.6764969 * 4.5983033
15 C 5.1756220 2.4894906 * 4.3428024 3.7346363
16 C 2.4894906 * 5.1756220 3.7346363 4.3428024
17 H 5.0722641 2.7545806 * 4.0076227 4.1324753
18 H 2.7545806 * 5.0722641 4.1324753 4.0076227
19 H 6.2287763 3.4817009 5.4216370 4.6204506
20 H 3.4817009 6.2287763 4.6204506 5.4216370
C C H H
1 C 2.4023688 * 1.3905216 * 2.1578133 * 3.3836796
2 C 1.3905216 * 2.4023688 * 3.3836796 2.1578133 *
3 C 1.3732536 * 2.3752717 * 1.0834828 * 3.8411361
4 C 2.3752717 * 1.3732536 * 3.8411361 1.0834828 *
5 C 0.0000000 2.7291136 * 2.1165175 * 3.3717851
6 C 2.7291136 * 0.0000000 3.3717851 2.1165175 *
7 H 2.1165175 * 3.3717851 0.0000000 4.9243377
8 H 3.3717851 2.1165175 * 4.9243377 0.0000000
9 H 1.0786059 * 3.8075829 2.4037736 * 4.2759176
10 H 3.8075829 1.0786059 * 4.2759176 2.4037736 *
11 C 2.5211084 * 3.7800674 4.6375265 2.7456812 *
12 C 3.7800674 2.5211084 * 2.7456812 * 4.6375265
13 H 3.4432058 4.0463171 5.5322128 2.4542800 *
14 H 4.0463171 3.4432058 2.4542800 * 5.5322128
15 C 2.9698248 * 4.8895707 4.9659474 4.0580349
16 C 4.8895707 2.9698248 * 4.0580349 4.9659474
17 H 2.6890949 * 5.0820744 4.4186769 4.6834311
18 H 5.0820744 2.6890949 * 4.6834311 4.4186769
19 H 4.0486644 5.8541735 6.0293823 4.7655116
20 H 5.8541735 4.0486644 4.7655116 6.0293823
H H C C
1 C 3.3682072 2.1384863 * 4.3195136 1.4978532 *
2 C 2.1384863 * 3.3682072 1.4978532 * 4.3195136
3 C 2.1117891 * 3.3587357 3.7926608 2.5179954 *
4 C 3.3587357 2.1117891 * 2.5179954 * 3.7926608
5 C 1.0786059 * 3.8075829 2.5211084 * 3.7800674
6 C 3.8075829 1.0786059 * 3.7800674 2.5211084 *
7 H 2.4037736 * 4.2759176 4.6375265 2.7456812 *
8 H 4.2759176 2.4037736 * 2.7456812 * 4.6375265
9 H 0.0000000 4.8861126 2.7257905 * 4.6290366
10 H 4.8861126 0.0000000 4.6290366 2.7257905 *
11 C 2.7257905 * 4.6290366 0.0000000 5.8173648
12 C 4.6290366 2.7257905 * 5.8173648 0.0000000
13 H 3.7835374 4.7038506 1.0810901 * 6.3447954
14 H 4.7038506 3.7835374 6.3447954 1.0810901 *
15 C 2.6590389 * 5.8198188 1.3146762 * 6.6480240
16 C 5.8198188 2.6590389 * 6.6480240 1.3146762 *
17 H 2.0150206 * 6.1001165 2.1000282 * 6.4688043
18 H 6.1001165 2.0150206 * 6.4688043 2.1000282 *
19 H 3.6847942 6.7304042 2.1030163 * 7.7095518
20 H 6.7304042 3.6847942 7.7095518 2.1030163 *
H H C C
1 C 4.8709666 2.1814898 * 5.1756220 2.4894906 *
2 C 2.1814898 * 4.8709666 2.4894906 * 5.1756220
3 C 4.5983033 2.6764969 * 4.3428024 3.7346363
4 C 2.6764969 * 4.5983033 3.7346363 4.3428024
5 C 3.4432058 4.0463171 2.9698248 * 4.8895707
6 C 4.0463171 3.4432058 4.8895707 2.9698248 *
7 H 5.5322128 2.4542800 * 4.9659474 4.0580349
8 H 2.4542800 * 5.5322128 4.0580349 4.9659474
9 H 3.7835374 4.7038506 2.6590389 * 5.8198188
10 H 4.7038506 3.7835374 5.8198188 2.6590389 *
11 C 1.0810901 * 6.3447954 1.3146762 * 6.6480240
12 C 6.3447954 1.0810901 * 6.6480240 1.3146762 *
13 H 0.0000000 7.0006168 2.0885539 * 7.0104202
14 H 7.0006168 0.0000000 7.0104202 2.0885539 *
15 C 2.0885539 * 7.0104202 0.0000000 7.6162629
16 C 7.0104202 2.0885539 * 7.6162629 0.0000000
17 H 3.0630614 6.6675823 1.0817596 * 7.5609661
18 H 6.6675823 3.0630614 7.5609661 1.0817596 *
19 H 2.4539318 * 8.0883581 1.0788435 * 8.6474752
20 H 8.0883581 2.4539318 * 8.6474752 1.0788435 *
H H H H
1 C 5.0722641 2.7545806 * 6.2287763 3.4817009
2 C 2.7545806 * 5.0722641 3.4817009 6.2287763
3 C 4.0076227 4.1324753 5.4216370 4.6204506
4 C 4.1324753 4.0076227 4.6204506 5.4216370
5 C 2.6890949 * 5.0820744 4.0486644 5.8541735
6 C 5.0820744 2.6890949 * 5.8541735 4.0486644
7 H 4.4186769 4.6834311 6.0293823 4.7655116
8 H 4.6834311 4.4186769 4.7655116 6.0293823
9 H 2.0150206 * 6.1001165 3.6847942 6.7304042
10 H 6.1001165 2.0150206 * 6.7304042 3.6847942
11 C 2.1000282 * 6.4688043 2.1030163 * 7.7095518
12 C 6.4688043 2.1000282 * 7.7095518 2.1030163 *
13 H 3.0630614 6.6675823 2.4539318 * 8.0883581
14 H 6.6675823 3.0630614 8.0883581 2.4539318 *
15 C 1.0817596 * 7.5609661 1.0788435 * 8.6474752
16 C 7.5609661 1.0817596 * 8.6474752 1.0788435 *
17 H 0.0000000 7.6595928 1.8247449 * 8.5407252
18 H 7.6595928 0.0000000 8.5407252 1.8247449 *
19 H 1.8247449 * 8.5407252 0.0000000 9.6890660
20 H 8.5407252 1.8247449 * 9.6890660 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 10.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 107.96%, TOTAL = 102.10%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.19052026E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355511
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.23 , TOTAL = 10.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.25 , TOTAL = 10.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 92.42%, TOTAL = 101.87%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.775497425 -379.775497425 0.004231772 0.002219431
2 1 0 -379.775621833 -0.000124408 0.001644799 0.000579790
3 2 0 -379.775631354 -0.000009521 0.000097373 0.000029302
4 3 0 -379.775631384 -0.000000031 0.000029025 0.000009944
5 4 0 -379.775631389 -0.000000004 0.000009028 0.000002387
6 5 0 -379.775631389 0.000000000 0.000006918 0.000000897
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.04 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7756313887 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 10.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 10.3 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 109.88%, TOTAL = 101.92%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 10.7 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 10.5 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.18%, TOTAL = 101.89%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 11.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 11.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 99.94%, TOTAL = 101.79%
NSERCH= 9 ENERGY= -379.7756314
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000413 -0.0040360 0.0000000
2 C 6.0 -0.0000413 0.0040360 0.0000000
3 C 6.0 -0.0053358 -0.0063449 0.0000000
4 C 6.0 0.0053358 0.0063449 0.0000000
5 C 6.0 -0.0051238 0.0082436 0.0000000
6 C 6.0 0.0051238 -0.0082436 0.0000000
7 H 1.0 0.0017615 -0.0028591 0.0000000
8 H 1.0 -0.0017615 0.0028591 0.0000000
9 H 1.0 -0.0016130 0.0003035 0.0000000
10 H 1.0 0.0016130 -0.0003035 0.0000000
11 C 6.0 -0.0056151 -0.0035940 0.0000000
12 C 6.0 0.0056151 0.0035940 0.0000000
13 H 1.0 0.0021870 0.0028854 0.0000000
14 H 1.0 -0.0021870 -0.0028854 0.0000000
15 C 6.0 0.0009046 -0.0008104 0.0000000
16 C 6.0 -0.0009046 0.0008104 0.0000000
17 H 1.0 0.0019426 0.0020052 0.0000000
18 H 1.0 -0.0019426 -0.0020052 0.0000000
19 H 1.0 0.0024645 0.0016849 0.0000000
20 H 1.0 -0.0024645 -0.0016849 0.0000000
MAXIMUM GRADIENT = 0.0082436 RMS GRADIENT = 0.0029941
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0004997097
PREDICTED ENERGY CHANGE WAS -0.0000891150 RATIO= 5.607
GDIIS STEP HAS LENGTH = 0.169689
RADIUS OF STEP TAKEN= 0.12500 CURRENT TRUST RADIUS= 0.12500
CPU TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.76%
NSERCH= 10
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2648285061 -1.3869610777 0.0000000000
C 6.0 -1.3021886407 -0.4581955271 0.0000000000
C 6.0 -1.0392585001 0.8926836668 0.0000000000
H 1.0 -2.3379608665 -0.7753705350 0.0000000000
H 1.0 -1.8696680867 1.5772345843 0.0000000000
C 6.0 0.5487947991 2.8539437049 0.0000000000
H 1.0 1.6036488395 3.0904997583 0.0000000000
C 6.0 -0.3646369127 3.7987154896 0.0000000000
H 1.0 -1.4248005450 3.5822249228 0.0000000000
H 1.0 -0.1103815836 4.8487428824 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2648285061 1.3869610777 0.0000000000
C 6.0 -0.2648285061 -1.3869610777 0.0000000000
C 6.0 1.3021886407 0.4581955271 0.0000000000
C 6.0 -1.3021886407 -0.4581955271 0.0000000000
C 6.0 1.0392585001 -0.8926836668 0.0000000000
C 6.0 -1.0392585001 0.8926836668 0.0000000000
H 1.0 2.3379608665 0.7753705350 0.0000000000
H 1.0 -2.3379608665 -0.7753705350 0.0000000000
H 1.0 1.8696680867 -1.5772345843 0.0000000000
H 1.0 -1.8696680867 1.5772345843 0.0000000000
C 6.0 -0.5487947991 -2.8539437049 0.0000000000
C 6.0 0.5487947991 2.8539437049 0.0000000000
H 1.0 -1.6036488395 -3.0904997583 0.0000000000
H 1.0 1.6036488395 3.0904997583 0.0000000000
C 6.0 0.3646369127 -3.7987154896 0.0000000000
C 6.0 -0.3646369127 3.7987154896 0.0000000000
H 1.0 1.4248005450 -3.5822249228 0.0000000000
H 1.0 -1.4248005450 3.5822249228 0.0000000000
H 1.0 0.1103815836 -4.8487428824 0.0000000000
H 1.0 -0.1103815836 4.8487428824 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8240362 * 1.3923798 * 2.4207738 *
2 C 2.8240362 * 0.0000000 2.4207738 * 1.3923798 *
3 C 1.3923798 * 2.4207738 * 0.0000000 2.7608972 *
4 C 2.4207738 * 1.3923798 * 2.7608972 * 0.0000000
5 C 2.4075967 * 1.3946157 * 1.3762292 * 2.3814186 *
6 C 1.3946157 * 2.4075967 * 2.3814186 * 1.3762292 *
7 H 2.1614626 * 3.3838130 1.0832470 * 3.8434846
8 H 3.3838130 2.1614626 * 3.8434846 1.0832470 *
9 H 3.3707515 2.1429605 * 2.1130567 * 3.3634690
10 H 2.1429605 * 3.3707515 3.3634690 2.1130567 *
11 C 4.3182469 1.4942138 * 3.7942596 2.5114163 *
12 C 1.4942138 * 4.3182469 2.5114163 * 3.7942596
13 H 4.8516866 2.1666758 * 4.5866251 2.6495101 *
14 H 2.1666758 * 4.8516866 2.6495101 * 4.5866251
15 C 5.1866370 2.4925461 * 4.3589327 3.7332802
16 C 2.4925461 * 5.1866370 3.7332802 4.3589327
17 H 5.1027781 2.7702039 * 4.0422804 4.1468096
18 H 2.7702039 * 5.1027781 4.1468096 4.0422804
19 H 6.2376164 3.4820563 5.4391175 4.6121861
20 H 3.4820563 6.2376164 4.6121861 5.4391175
C C H H
1 C 2.4075967 * 1.3946157 * 2.1614626 * 3.3838130
2 C 1.3946157 * 2.4075967 * 3.3838130 2.1614626 *
3 C 1.3762292 * 2.3814186 * 1.0832470 * 3.8434846
4 C 2.3814186 * 1.3762292 * 3.8434846 1.0832470 *
5 C 0.0000000 2.7400309 * 2.1140087 * 3.3792563
6 C 2.7400309 * 0.0000000 3.3792563 2.1140087 *
7 H 2.1140087 * 3.3792563 0.0000000 4.9263619
8 H 3.3792563 2.1140087 * 4.9263619 0.0000000
9 H 1.0761924 * 3.8160647 2.3987599 * 4.2833547
10 H 3.8160647 1.0761924 * 4.2833547 2.3987599 *
11 C 2.5235796 * 3.7785938 4.6373786 2.7425502 *
12 C 3.7785938 2.5235796 * 2.7425502 * 4.6373786
13 H 3.4373471 4.0229699 5.5209818 2.4287934 *
14 H 4.0229699 3.4373471 2.4287934 * 5.5209818
15 C 2.9833094 * 4.8969530 4.9815932 4.0552003
16 C 4.8969530 2.9833094 * 4.0552003 4.9815932
17 H 2.7170342 * 5.1084630 4.4522466 4.6943375
18 H 5.1084630 2.7170342 * 4.6943375 4.4522466
19 H 4.0636458 5.8553950 6.0491951 4.7525512
20 H 5.8553950 4.0636458 4.7525512 6.0491951
H H C C
1 C 3.3707515 2.1429605 * 4.3182469 1.4942138 *
2 C 2.1429605 * 3.3707515 1.4942138 * 4.3182469
3 C 2.1130567 * 3.3634690 3.7942596 2.5114163 *
4 C 3.3634690 2.1130567 * 2.5114163 * 3.7942596
5 C 1.0761924 * 3.8160647 2.5235796 * 3.7785938
6 C 3.8160647 1.0761924 * 3.7785938 2.5235796 *
7 H 2.3987599 * 4.2833547 4.6373786 2.7425502 *
8 H 4.2833547 2.3987599 * 2.7425502 * 4.6373786
9 H 0.0000000 4.8921683 2.7347667 * 4.6238563
10 H 4.8921683 0.0000000 4.6238563 2.7347667 *
11 C 2.7347667 * 4.6238563 0.0000000 5.8124592
12 C 4.6238563 2.7347667 * 5.8124592 0.0000000
13 H 3.7886544 4.6753086 1.0810531 * 6.3221374
14 H 4.6753086 3.7886544 6.3221374 1.0810531 *
15 C 2.6832995 * 5.8217659 1.3141352 * 6.6552076
16 C 5.8217659 2.6832995 * 6.6552076 1.3141352 *
17 H 2.0537511 * 6.1215640 2.1036806 * 6.4955102
18 H 6.1215640 2.0537511 * 6.4955102 2.1036806 *
19 H 3.7145465 6.7241195 2.1008896 * 7.7151531
20 H 6.7241195 3.7145465 7.7151531 2.1008896 *
H H C C
1 C 4.8516866 2.1666758 * 5.1866370 2.4925461 *
2 C 2.1666758 * 4.8516866 2.4925461 * 5.1866370
3 C 4.5866251 2.6495101 * 4.3589327 3.7332802
4 C 2.6495101 * 4.5866251 3.7332802 4.3589327
5 C 3.4373471 4.0229699 2.9833094 * 4.8969530
6 C 4.0229699 3.4373471 4.8969530 2.9833094 *
7 H 5.5209818 2.4287934 * 4.9815932 4.0552003
8 H 2.4287934 * 5.5209818 4.0552003 4.9815932
9 H 3.7886544 4.6753086 2.6832995 * 5.8217659
10 H 4.6753086 3.7886544 5.8217659 2.6832995 *
11 C 1.0810531 * 6.3221374 1.3141352 * 6.6552076
12 C 6.3221374 1.0810531 * 6.6552076 1.3141352 *
13 H 0.0000000 6.9635848 2.0918218 * 6.9997455
14 H 6.9635848 0.0000000 6.9997455 2.0918218 *
15 C 2.0918218 * 6.9997455 0.0000000 7.6323520
16 C 6.9997455 2.0918218 * 7.6323520 0.0000000
17 H 3.0681101 6.6751211 1.0820421 * 7.5947592
18 H 6.6751211 3.0681101 7.5947592 1.0820421 *
19 H 2.4554672 * 8.0784541 1.0803718 * 8.6604953
20 H 8.0784541 2.4554672 * 8.6604953 1.0803718 *
H H H H
1 C 5.1027781 2.7702039 * 6.2376164 3.4820563
2 C 2.7702039 * 5.1027781 3.4820563 6.2376164
3 C 4.0422804 4.1468096 5.4391175 4.6121861
4 C 4.1468096 4.0422804 4.6121861 5.4391175
5 C 2.7170342 * 5.1084630 4.0636458 5.8553950
6 C 5.1084630 2.7170342 * 5.8553950 4.0636458
7 H 4.4522466 4.6943375 6.0491951 4.7525512
8 H 4.6943375 4.4522466 4.7525512 6.0491951
9 H 2.0537511 * 6.1215640 3.7145465 6.7241195
10 H 6.1215640 2.0537511 * 6.7241195 3.7145465
11 C 2.1036806 * 6.4955102 2.1008896 * 7.7151531
12 C 6.4955102 2.1036806 * 7.7151531 2.1008896 *
13 H 3.0681101 6.6751211 2.4554672 * 8.0784541
14 H 6.6751211 3.0681101 8.0784541 2.4554672 *
15 C 1.0820421 * 7.5947592 1.0803718 * 8.6604953
16 C 7.5947592 1.0820421 * 8.6604953 1.0803718 *
17 H 0.0000000 7.7103546 1.8253123 * 8.5695976
18 H 7.7103546 0.0000000 8.5695976 1.8253123 *
19 H 1.8253123 * 8.5695976 0.0000000 9.6999983
20 H 8.5695976 1.8253123 * 9.6999983 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 11.2 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11.0 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.42%, TOTAL = 101.78%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18628034E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 355042
72 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 11.3 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.32%, TOTAL = 101.75%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.775990506 -379.775990506 0.005439202 0.002598088
2 1 0 -379.776165098 -0.000174592 0.002140506 0.000656456
3 2 0 -379.776178491 -0.000013393 0.000175947 0.000073763
4 3 0 -379.776178563 -0.000000072 0.000095954 0.000038882
5 4 0 -379.776178581 -0.000000018 0.000019421 0.000005963
6 5 0 -379.776178582 -0.000000001 0.000008038 0.000001637
7 6 0 -379.776178582 0.000000000 0.000001204 0.000000481
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7761785820 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 11.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 11.4 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.85%, TOTAL = 101.80%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 11.8 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 11.5 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.48%, TOTAL = 101.77%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.51 , TOTAL = 12.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 12.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 98.24%, TOTAL = 101.62%
NSERCH= 10 ENERGY= -379.7761786
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0047220 -0.0004323 0.0000000
2 C 6.0 -0.0047220 0.0004323 0.0000000
3 C 6.0 -0.0040873 -0.0017650 0.0000000
4 C 6.0 0.0040873 0.0017650 0.0000000
5 C 6.0 0.0018921 0.0035094 0.0000000
6 C 6.0 -0.0018921 -0.0035094 0.0000000
7 H 1.0 0.0018386 -0.0039962 0.0000000
8 H 1.0 -0.0018386 0.0039962 0.0000000
9 H 1.0 -0.0031341 0.0023795 0.0000000
10 H 1.0 0.0031341 -0.0023795 0.0000000
11 C 6.0 -0.0033771 -0.0035931 0.0000000
12 C 6.0 0.0033771 0.0035931 0.0000000
13 H 1.0 0.0018473 0.0049400 0.0000000
14 H 1.0 -0.0018473 -0.0049400 0.0000000
15 C 6.0 0.0010160 0.0015493 0.0000000
16 C 6.0 -0.0010160 -0.0015493 0.0000000
17 H 1.0 0.0021666 0.0010367 0.0000000
18 H 1.0 -0.0021666 -0.0010367 0.0000000
19 H 1.0 0.0018946 0.0004124 0.0000000
20 H 1.0 -0.0018946 -0.0004124 0.0000000
MAXIMUM GRADIENT = 0.0049400 RMS GRADIENT = 0.0022959
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0005471933
PREDICTED ENERGY CHANGE WAS -0.0005720788 RATIO= 0.956
GDIIS STEP HAS LENGTH = 0.135668
RADIUS OF STEP TAKEN= 0.13567 CURRENT TRUST RADIUS= 0.25000
CPU TIME: STEP = 0.01 , TOTAL = 12.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 311.14%, TOTAL = 101.68%
NSERCH= 11
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2517449583 -1.3880177523 0.0000000000
C 6.0 -1.3041961494 -0.4658129248 0.0000000000
C 6.0 -1.0498179258 0.8906273142 0.0000000000
H 1.0 -2.3339279413 -0.7914364117 0.0000000000
H 1.0 -1.8876678002 1.5696947524 0.0000000000
C 6.0 0.5380357445 2.8513672709 0.0000000000
H 1.0 1.5989818981 3.0794422444 0.0000000000
C 6.0 -0.3625222075 3.8077464121 0.0000000000
H 1.0 -1.4251507251 3.6096083500 0.0000000000
H 1.0 -0.0900236453 4.8561508348 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2517449583 1.3880177523 0.0000000000
C 6.0 -0.2517449583 -1.3880177523 0.0000000000
C 6.0 1.3041961494 0.4658129248 0.0000000000
C 6.0 -1.3041961494 -0.4658129248 0.0000000000
C 6.0 1.0498179258 -0.8906273142 0.0000000000
C 6.0 -1.0498179258 0.8906273142 0.0000000000
H 1.0 2.3339279413 0.7914364117 0.0000000000
H 1.0 -2.3339279413 -0.7914364117 0.0000000000
H 1.0 1.8876678002 -1.5696947524 0.0000000000
H 1.0 -1.8876678002 1.5696947524 0.0000000000
C 6.0 -0.5380357445 -2.8513672709 0.0000000000
C 6.0 0.5380357445 2.8513672709 0.0000000000
H 1.0 -1.5989818981 -3.0794422444 0.0000000000
H 1.0 1.5989818981 3.0794422444 0.0000000000
C 6.0 0.3625222075 -3.8077464121 0.0000000000
C 6.0 -0.3625222075 3.8077464121 0.0000000000
H 1.0 1.4251507251 -3.6096083500 0.0000000000
H 1.0 -1.4251507251 3.6096083500 0.0000000000
H 1.0 0.0900236453 -4.8561508348 0.0000000000
H 1.0 -0.0900236453 4.8561508348 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8213251 * 1.3993267 * 2.4202564 *
2 C 2.8213251 * 0.0000000 2.4202564 * 1.3993267 *
3 C 1.3993267 * 2.4202564 * 0.0000000 2.7697720 *
4 C 2.4202564 * 1.3993267 * 2.7697720 * 0.0000000
5 C 2.4143620 * 1.3933640 * 1.3800864 * 2.3920388 *
6 C 1.3933640 * 2.4143620 * 2.3920388 * 1.3800864 *
7 H 2.1659629 * 3.3816749 1.0799899 * 3.8492367
8 H 3.3816749 2.1659629 * 3.8492367 1.0799899 *
9 H 3.3799862 2.1471128 * 2.1174822 * 3.3773585
10 H 2.1471128 * 3.3799862 3.3773585 2.1174822 *
11 C 4.3123241 1.4910916 * 3.7944041 2.5055681 *
12 C 1.4910916 * 4.3123241 2.5055681 * 3.7944041
13 H 4.8356374 2.1623978 * 4.5822786 2.6302009 *
14 H 2.1623978 * 4.8356374 2.6302009 * 4.5822786
15 C 5.1969450 2.4964797 * 4.3760781 3.7344972
16 C 2.4964797 * 5.1969450 3.7344972 4.3760781
17 H 5.1335317 2.7834231 * 4.0772158 4.1632660
18 H 2.7834231 * 5.1335317 4.1632660 4.0772158
19 H 6.2462625 3.4849323 5.4587098 4.6063994
20 H 3.4849323 6.2462625 4.6063994 5.4587098
C C H H
1 C 2.4143620 * 1.3933640 * 2.1659629 * 3.3816749
2 C 1.3933640 * 2.4143620 * 3.3816749 2.1659629 *
3 C 1.3800864 * 2.3920388 * 1.0799899 * 3.8492367
4 C 2.3920388 * 1.3800864 * 3.8492367 1.0799899 *
5 C 0.0000000 2.7534231 * 2.1161940 * 3.3851994
6 C 2.7534231 * 0.0000000 3.3851994 2.1161940 *
7 H 2.1161940 * 3.3851994 0.0000000 4.9289314
8 H 3.3851994 2.1161940 * 4.9289314 0.0000000
9 H 1.0784827 * 3.8317107 2.4029333 * 4.2927330
10 H 3.8317107 1.0784827 * 4.2927330 2.4029333 *
11 C 2.5230498 * 3.7768300 4.6387708 2.7328637 *
12 C 3.7768300 2.5230498 * 2.7328637 * 4.6387708
13 H 3.4361390 4.0078714 5.5182861 2.4031472 *
14 H 4.0078714 3.4361390 2.4031472 * 5.5182861
15 C 2.9969917 * 4.9060596 5.0038908 4.0458583
16 C 4.9060596 2.9969917 * 4.0458583 5.0038908
17 H 2.7447646 * 5.1359119 4.4938926 4.6981662
18 H 5.1359119 2.7447646 * 4.6981662 4.4938926
19 H 4.0800223 5.8587284 6.0770345 4.7325939
20 H 5.8587284 4.0800223 4.7325939 6.0770345
H H C C
1 C 3.3799862 2.1471128 * 4.3123241 1.4910916 *
2 C 2.1471128 * 3.3799862 1.4910916 * 4.3123241
3 C 2.1174822 * 3.3773585 3.7944041 2.5055681 *
4 C 3.3773585 2.1174822 * 2.5055681 * 3.7944041
5 C 1.0784827 * 3.8317107 2.5230498 * 3.7768300
6 C 3.8317107 1.0784827 * 3.7768300 2.5230498 *
7 H 2.4029333 * 4.2927330 4.6387708 2.7328637 *
8 H 4.2927330 2.4029333 * 2.7328637 * 4.6387708
9 H 0.0000000 4.9100840 2.7434872 * 4.6224773
10 H 4.9100840 0.0000000 4.6224773 2.7434872 *
11 C 2.7434872 * 4.6224773 0.0000000 5.8033707
12 C 4.6224773 2.7434872 * 5.8033707 0.0000000
13 H 3.7994820 4.6580913 1.0851843 * 6.3040738
14 H 4.6580913 3.7994820 6.3040738 1.0851843 *
15 C 2.7083102 * 5.8292563 1.3136460 * 6.6614263
16 C 5.8292563 2.7083102 * 6.6614263 1.3136460 *
17 H 2.0916906 * 6.1481662 2.1045262 * 6.5215933
18 H 6.1481662 2.0916906 * 6.5215933 2.1045262 *
19 H 3.7459736 6.7232994 2.1008607 * 7.7205278
20 H 6.7232994 3.7459736 7.7205278 2.1008607 *
H H C C
1 C 4.8356374 2.1623978 * 5.1969450 2.4964797 *
2 C 2.1623978 * 4.8356374 2.4964797 * 5.1969450
3 C 4.5822786 2.6302009 * 4.3760781 3.7344972
4 C 2.6302009 * 4.5822786 3.7344972 4.3760781
5 C 3.4361390 4.0078714 2.9969917 * 4.9060596
6 C 4.0078714 3.4361390 4.9060596 2.9969917 *
7 H 5.5182861 2.4031472 * 5.0038908 4.0458583
8 H 2.4031472 * 5.5182861 4.0458583 5.0038908
9 H 3.7994820 4.6580913 2.7083102 * 5.8292563
10 H 4.6580913 3.7994820 5.8292563 2.7083102 *
11 C 1.0851843 * 6.3040738 1.3136460 * 6.6614263
12 C 6.3040738 1.0851843 * 6.6614263 1.3136460 *
13 H 0.0000000 6.9396564 2.0923492 * 6.9972995
14 H 6.9396564 0.0000000 6.9972995 2.0923492 *
15 C 2.0923492 * 6.9972995 0.0000000 7.6499294
16 C 6.9972995 2.0923492 * 7.6499294 0.0000000
17 H 3.0702531 6.6913089 1.0809431 * 7.6297396
18 H 6.6913089 3.0702531 7.6297396 1.0809431 *
19 H 2.4514145 * 8.0777839 1.0832393 * 8.6757082
20 H 8.0777839 2.4514145 * 8.6757082 1.0832393 *
H H H H
1 C 5.1335317 2.7834231 * 6.2462625 3.4849323
2 C 2.7834231 * 5.1335317 3.4849323 6.2462625
3 C 4.0772158 4.1632660 5.4587098 4.6063994
4 C 4.1632660 4.0772158 4.6063994 5.4587098
5 C 2.7447646 * 5.1359119 4.0800223 5.8587284
6 C 5.1359119 2.7447646 * 5.8587284 4.0800223
7 H 4.4938926 4.6981662 6.0770345 4.7325939
8 H 4.6981662 4.4938926 4.7325939 6.0770345
9 H 2.0916906 * 6.1481662 3.7459736 6.7232994
10 H 6.1481662 2.0916906 * 6.7232994 3.7459736
11 C 2.1045262 * 6.5215933 2.1008607 * 7.7205278
12 C 6.5215933 2.1045262 * 7.7205278 2.1008607 *
13 H 3.0702531 6.6913089 2.4514145 * 8.0777839
14 H 6.6913089 3.0702531 8.0777839 2.4514145 *
15 C 1.0809431 * 7.6297396 1.0832393 * 8.6757082
16 C 7.6297396 1.0809431 * 8.6757082 1.0832393 *
17 H 0.0000000 7.7615274 1.8265904 * 8.6002809
18 H 7.7615274 0.0000000 8.6002809 1.8265904 *
19 H 1.8265904 * 8.6002809 0.0000000 9.7139704
20 H 8.6002809 1.8265904 * 9.7139704 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 12.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.63%, TOTAL = 101.69%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18117092E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354574
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.23 , TOTAL = 12.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 12.3 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 96.69%, TOTAL = 101.60%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.776449182 -379.776449182 0.006233312 0.002882596
2 1 0 -379.776680978 -0.000231796 0.002437866 0.000747887
3 2 0 -379.776698836 -0.000017857 0.000182148 0.000057873
4 3 0 -379.776698913 -0.000000078 0.000040492 0.000018817
5 4 0 -379.776698924 -0.000000011 0.000013642 0.000004012
6 5 0 -379.776698925 -0.000000001 0.000006529 0.000001756
7 6 0 -379.776698925 0.000000000 0.000002335 0.000000675
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7766989250 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 12.4 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.91%, TOTAL = 101.64%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.18 , TOTAL = 12.8 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 95.09%, TOTAL = 101.54%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 13.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 13.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.45%, TOTAL = 101.50%
NSERCH= 11 ENERGY= -379.7766989
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0024383 0.0038375 0.0000000
2 C 6.0 0.0024383 -0.0038375 0.0000000
3 C 6.0 0.0069058 0.0002504 0.0000000
4 C 6.0 -0.0069058 -0.0002504 0.0000000
5 C 6.0 -0.0007609 -0.0016618 0.0000000
6 C 6.0 0.0007609 0.0016618 0.0000000
7 H 1.0 -0.0008333 -0.0050744 0.0000000
8 H 1.0 0.0008333 0.0050744 0.0000000
9 H 1.0 -0.0011700 0.0018158 0.0000000
10 H 1.0 0.0011700 -0.0018158 0.0000000
11 C 6.0 0.0020620 -0.0008294 0.0000000
12 C 6.0 -0.0020620 0.0008294 0.0000000
13 H 1.0 -0.0018598 0.0045024 0.0000000
14 H 1.0 0.0018598 -0.0045024 0.0000000
15 C 6.0 0.0017901 0.0045108 0.0000000
16 C 6.0 -0.0017901 -0.0045108 0.0000000
17 H 1.0 0.0009856 0.0002829 0.0000000
18 H 1.0 -0.0009856 -0.0002829 0.0000000
19 H 1.0 0.0010166 -0.0021541 0.0000000
20 H 1.0 -0.0010166 0.0021541 0.0000000
MAXIMUM GRADIENT = 0.0069058 RMS GRADIENT = 0.0023225
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0005203429
PREDICTED ENERGY CHANGE WAS -0.0004087112 RATIO= 1.273
GDIIS STEP HAS LENGTH = 0.112447
RADIUS OF STEP TAKEN= 0.11245 CURRENT TRUST RADIUS= 0.35355
CPU TIME: STEP = 0.00 , TOTAL = 13.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.48%
NSERCH= 12
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2442053520 -1.3843845405 0.0000000000
C 6.0 -1.3004134477 -0.4723724781 0.0000000000
C 6.0 -1.0594074182 0.8902159537 0.0000000000
H 1.0 -2.3309131091 -0.8100094148 0.0000000000
H 1.0 -1.9025071716 1.5665624285 0.0000000000
C 6.0 0.5284011513 2.8496001304 0.0000000000
H 1.0 1.5955228736 3.0782840503 0.0000000000
C 6.0 -0.3586405094 3.8188518966 0.0000000000
H 1.0 -1.4222390912 3.6303063353 0.0000000000
H 1.0 -0.0733796027 4.8584399495 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2442053520 1.3843845405 0.0000000000
C 6.0 -0.2442053520 -1.3843845405 0.0000000000
C 6.0 1.3004134477 0.4723724781 0.0000000000
C 6.0 -1.3004134477 -0.4723724781 0.0000000000
C 6.0 1.0594074182 -0.8902159537 0.0000000000
C 6.0 -1.0594074182 0.8902159537 0.0000000000
H 1.0 2.3309131091 0.8100094148 0.0000000000
H 1.0 -2.3309131091 -0.8100094148 0.0000000000
H 1.0 1.9025071716 -1.5665624285 0.0000000000
H 1.0 -1.9025071716 1.5665624285 0.0000000000
C 6.0 -0.5284011513 -2.8496001304 0.0000000000
C 6.0 0.5284011513 2.8496001304 0.0000000000
H 1.0 -1.5955228736 -3.0782840503 0.0000000000
H 1.0 1.5955228736 3.0782840503 0.0000000000
C 6.0 0.3586405094 -3.8188518966 0.0000000000
C 6.0 -0.3586405094 3.8188518966 0.0000000000
H 1.0 1.4222390912 -3.6303063353 0.0000000000
H 1.0 -1.4222390912 3.6303063353 0.0000000000
H 1.0 0.0733796027 -4.8584399495 0.0000000000
H 1.0 -0.0733796027 4.8584399495 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8115169 * 1.3954718 * 2.4152420 *
2 C 2.8115169 * 0.0000000 2.4152420 * 1.3954718 *
3 C 1.3954718 * 2.4152420 * 0.0000000 2.7671002 *
4 C 2.4152420 * 1.3954718 * 2.7671002 * 0.0000000
5 C 2.4162702 * 1.3941337 * 1.3837381 * 2.3965283 *
6 C 1.3941337 * 2.4162702 * 2.3965283 * 1.3837381 *
7 H 2.1643142 * 3.3832824 1.0844023 * 3.8511084
8 H 3.3832824 2.1643142 * 3.8511084 1.0844023 *
9 H 3.3849746 2.1544288 * 2.1259756 * 3.3846643
10 H 2.1544288 * 3.3849746 3.3846643 2.1259756 *
11 C 4.3038990 1.4925227 * 3.7921056 2.4994428 *
12 C 1.4925227 * 4.3038990 2.4994428 * 3.7921056
13 H 4.8270085 2.1668767 * 4.5818783 2.6225683 *
14 H 2.1668767 * 4.8270085 2.6225683 * 4.5818783
15 C 5.2044947 2.5079981 * 4.3933521 3.7351552
16 C 2.5079981 * 5.2044947 3.7351552 4.3933521
17 H 5.1512026 2.7966412 * 4.1044872 4.1695783
18 H 2.7966412 * 5.1512026 4.1695783 4.1044872
19 H 6.2451613 3.4885414 5.4702078 4.5961827
20 H 3.4885414 6.2451613 4.5961827 5.4702078
C C H H
1 C 2.4162702 * 1.3941337 * 2.1643142 * 3.3832824
2 C 1.3941337 * 2.4162702 * 3.3832824 2.1643142 *
3 C 1.3837381 * 2.3965283 * 1.0844023 * 3.8511084
4 C 2.3965283 * 1.3837381 * 3.8511084 1.0844023 *
5 C 0.0000000 2.7675466 * 2.1230857 * 3.3912691
6 C 2.7675466 * 0.0000000 3.3912691 2.1230857 *
7 H 2.1230857 * 3.3912691 0.0000000 4.9352897
8 H 3.3912691 2.1230857 * 4.9352897 0.0000000
9 H 1.0808616 * 3.8482071 2.4148759 * 4.3004906
10 H 3.8482071 1.0808616 * 4.3004906 2.4148759 *
11 C 2.5219680 * 3.7773260 4.6441813 2.7219441 *
12 C 3.7773260 2.5219680 * 2.7219441 * 4.6441813
13 H 3.4403920 4.0045489 5.5259140 2.3845059 *
14 H 4.0045489 3.4403920 2.3845059 * 5.5259140
15 C 3.0113091 4.9179447 5.0315223 4.0356947
16 C 4.9179447 3.0113091 4.0356947 5.0315223
17 H 2.7640083 * 5.1569071 4.5323385 4.6947019
18 H 5.1569071 2.7640083 * 4.6947019 4.5323385
19 H 4.0888938 5.8592023 6.1014569 4.7085468
20 H 5.8592023 4.0888938 4.7085468 6.1014569
H H C C
1 C 3.3849746 2.1544288 * 4.3038990 1.4925227 *
2 C 2.1544288 * 3.3849746 1.4925227 * 4.3038990
3 C 2.1259756 * 3.3846643 3.7921056 2.4994428 *
4 C 3.3846643 2.1259756 * 2.4994428 * 3.7921056
5 C 1.0808616 * 3.8482071 2.5219680 * 3.7773260
6 C 3.8482071 1.0808616 * 3.7773260 2.5219680 *
7 H 2.4148759 * 4.3004906 4.6441813 2.7219441 *
8 H 4.3004906 2.4148759 * 2.7219441 * 4.6441813
9 H 0.0000000 4.9289558 2.7487272 * 4.6250037
10 H 4.9289558 0.0000000 4.6250037 2.7487272 *
11 C 2.7487272 * 4.6250037 0.0000000 5.7963536
12 C 4.6250037 2.7487272 * 5.7963536 0.0000000
13 H 3.8107108 4.6549799 1.0913501 * 6.2968932
14 H 4.6549799 3.8107108 6.2968932 1.0913501 *
15 C 2.7306285 * 5.8408455 1.3138843 * 6.6706125
16 C 5.8408455 2.7306285 * 6.6706125 1.3138843 *
17 H 2.1188904 * 6.1693908 2.1010710 * 6.5412640
18 H 6.1693908 2.1188904 * 6.5412640 2.1010710 *
19 H 3.7659216 6.7219628 2.0970402 * 7.7214588
20 H 6.7219628 3.7659216 7.7214588 2.0970402 *
H H C C
1 C 4.8270085 2.1668767 * 5.2044947 2.5079981 *
2 C 2.1668767 * 4.8270085 2.5079981 * 5.2044947
3 C 4.5818783 2.6225683 * 4.3933521 3.7351552
4 C 2.6225683 * 4.5818783 3.7351552 4.3933521
5 C 3.4403920 4.0045489 3.0113091 4.9179447
6 C 4.0045489 3.4403920 4.9179447 3.0113091
7 H 5.5259140 2.3845059 * 5.0315223 4.0356947
8 H 2.3845059 * 5.5259140 4.0356947 5.0315223
9 H 3.8107108 4.6549799 2.7306285 * 5.8408455
10 H 4.6549799 3.8107108 5.8408455 2.7306285 *
11 C 1.0913501 * 6.2968932 1.3138843 * 6.6706125
12 C 6.2968932 1.0913501 * 6.6706125 1.3138843 *
13 H 0.0000000 6.9344144 2.0897835 * 7.0071651
14 H 6.9344144 0.0000000 7.0071651 2.0897835 *
15 C 2.0897835 * 7.0071651 0.0000000 7.6713109
16 C 7.0071651 2.0897835 * 7.6713109 0.0000000
17 H 3.0678357 6.7108280 1.0801812 * 7.6590790
18 H 6.7108280 3.0678357 7.6590790 1.0801812 *
19 H 2.4401210 * 8.0813680 1.0780154 * 8.6880398
20 H 8.0813680 2.4401210 * 8.6880398 1.0780154 *
H H H H
1 C 5.1512026 2.7966412 * 6.2451613 3.4885414
2 C 2.7966412 * 5.1512026 3.4885414 6.2451613
3 C 4.1044872 4.1695783 5.4702078 4.5961827
4 C 4.1695783 4.1044872 4.5961827 5.4702078
5 C 2.7640083 * 5.1569071 4.0888938 5.8592023
6 C 5.1569071 2.7640083 * 5.8592023 4.0888938
7 H 4.5323385 4.6947019 6.1014569 4.7085468
8 H 4.6947019 4.5323385 4.7085468 6.1014569
9 H 2.1188904 * 6.1693908 3.7659216 6.7219628
10 H 6.1693908 2.1188904 * 6.7219628 3.7659216
11 C 2.1010710 * 6.5412640 2.0970402 * 7.7214588
12 C 6.5412640 2.1010710 * 7.7214588 2.0970402 *
13 H 3.0678357 6.7108280 2.4401210 * 8.0813680
14 H 6.7108280 3.0678357 8.0813680 2.4401210 *
15 C 1.0801812 * 7.6590790 1.0780154 * 8.6880398
16 C 7.6590790 1.0801812 * 8.6880398 1.0780154 *
17 H 0.0000000 7.7979198 1.8242078 * 8.6194947
18 H 7.7979198 0.0000000 8.6194947 1.8242078 *
19 H 1.8242078 * 8.6194947 0.0000000 9.7179881
20 H 8.6194947 1.8242078 * 9.7179881 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 13.3 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 13.1 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.57%, TOTAL = 101.49%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18016261E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 354088
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 13.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 13.4 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.95%, TOTAL = 101.48%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.776813422 -379.776813422 0.004803363 0.002364872
2 1 0 -379.776997623 -0.000184201 0.002003529 0.000678877
3 2 0 -379.777011832 -0.000014209 0.000691940 0.000180879
4 3 0 -379.777012312 -0.000000480 0.000083546 0.000057133
5 4 0 -379.777012358 -0.000000046 0.000030111 0.000009663
6 5 0 -379.777012362 -0.000000004 0.000025169 0.000005275
7 6 0 -379.777012363 -0.000000001 0.000004462 0.000001208
8 7 0 -379.777012363 0.000000000 0.000000608 0.000000211
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7770123627 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 13.7 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 13.5 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 96.09%, TOTAL = 101.45%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 13.8 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 13.7 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.40%, TOTAL = 101.43%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 14.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 14.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.66%, TOTAL = 101.40%
NSERCH= 12 ENERGY= -379.7770124
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0022760 -0.0028931 0.0000000
2 C 6.0 -0.0022760 0.0028931 0.0000000
3 C 6.0 -0.0002303 0.0058417 0.0000000
4 C 6.0 0.0002303 -0.0058417 0.0000000
5 C 6.0 0.0001827 -0.0066189 0.0000000
6 C 6.0 -0.0001827 0.0066189 0.0000000
7 H 1.0 0.0030118 -0.0036571 0.0000000
8 H 1.0 -0.0030118 0.0036571 0.0000000
9 H 1.0 0.0007823 0.0006904 0.0000000
10 H 1.0 -0.0007823 -0.0006904 0.0000000
11 C 6.0 0.0098798 0.0020911 0.0000000
12 C 6.0 -0.0098798 -0.0020911 0.0000000
13 H 1.0 -0.0067905 0.0025332 0.0000000
14 H 1.0 0.0067905 -0.0025332 0.0000000
15 C 6.0 -0.0002648 -0.0030850 0.0000000
16 C 6.0 0.0002648 0.0030850 0.0000000
17 H 1.0 -0.0000450 0.0007525 0.0000000
18 H 1.0 0.0000450 -0.0007525 0.0000000
19 H 1.0 0.0021333 0.0023053 0.0000000
20 H 1.0 -0.0021333 -0.0023053 0.0000000
MAXIMUM GRADIENT = 0.0098798 RMS GRADIENT = 0.0031072
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0003134377
PREDICTED ENERGY CHANGE WAS -0.0003882276 RATIO= 0.807
GDIIS STEP HAS LENGTH = 0.087280
RADIUS OF STEP TAKEN= 0.08728 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 14.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 14.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.38%
NSERCH= 13
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2381227848 -1.3872495216 0.0000000000
C 6.0 -1.2996245938 -0.4746750838 0.0000000000
C 6.0 -1.0657546187 0.8889898167 0.0000000000
H 1.0 -2.3242584988 -0.8285266464 0.0000000000
H 1.0 -1.9107023441 1.5665394501 0.0000000000
C 6.0 0.5287956406 2.8488450208 0.0000000000
H 1.0 1.5875373917 3.0855025395 0.0000000000
C 6.0 -0.3529243478 3.8228944388 0.0000000000
H 1.0 -1.4190925967 3.6433191092 0.0000000000
H 1.0 -0.0603841915 4.8608115962 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2381227848 1.3872495216 0.0000000000
C 6.0 -0.2381227848 -1.3872495216 0.0000000000
C 6.0 1.2996245938 0.4746750838 0.0000000000
C 6.0 -1.2996245938 -0.4746750838 0.0000000000
C 6.0 1.0657546187 -0.8889898167 0.0000000000
C 6.0 -1.0657546187 0.8889898167 0.0000000000
H 1.0 2.3242584988 0.8285266464 0.0000000000
H 1.0 -2.3242584988 -0.8285266464 0.0000000000
H 1.0 1.9107023441 -1.5665394501 0.0000000000
H 1.0 -1.9107023441 1.5665394501 0.0000000000
C 6.0 -0.5287956406 -2.8488450208 0.0000000000
C 6.0 0.5287956406 2.8488450208 0.0000000000
H 1.0 -1.5875373917 -3.0855025395 0.0000000000
H 1.0 1.5875373917 3.0855025395 0.0000000000
C 6.0 0.3529243478 -3.8228944388 0.0000000000
C 6.0 -0.3529243478 3.8228944388 0.0000000000
H 1.0 1.4190925967 -3.6433191092 0.0000000000
H 1.0 -1.4190925967 3.6433191092 0.0000000000
H 1.0 0.0603841915 -4.8608115962 0.0000000000
H 1.0 -0.0603841915 4.8608115962 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8150763 * 1.3998493 * 2.4148354 *
2 C 2.8150763 * 0.0000000 2.4148354 * 1.3998493 *
3 C 1.3998493 * 2.4148354 * 0.0000000 2.7671939 *
4 C 2.4148354 * 1.3998493 * 2.7671939 * 0.0000000
5 C 2.4220322 * 1.3958363 * 1.3835740 * 2.4013903 *
6 C 1.3958363 * 2.4220322 * 2.4013903 * 1.3835740 *
7 H 2.1596605 * 3.3875451 1.0840136 * 3.8510860
8 H 3.3875451 2.1596605 * 3.8510860 1.0840136 *
9 H 3.3944649 2.1562918 * 2.1307212 * 3.3909242
10 H 2.1562918 * 3.3944649 3.3909242 2.1307212 *
11 C 4.3049577 1.4902188 * 3.7932712 2.4961691 *
12 C 1.4902188 * 4.3049577 2.4961691 * 3.7932712
13 H 4.8309985 2.1690973 * 4.5837287 2.6266545 *
14 H 2.1690973 * 4.8309985 2.6266545 * 4.5837287
15 C 5.2114086 2.5063326 * 4.4006074 3.7338306
16 C 2.5063326 * 5.2114086 3.7338306 4.4006074
17 H 5.1673311 2.7993236 * 4.1197268 4.1751321
18 H 2.7993236 * 5.1673311 4.1751321 4.1197268
19 H 6.2505887 3.4863649 5.4775117 4.5921474
20 H 3.4863649 6.2505887 4.5921474 5.4775117
C C H H
1 C 2.4220322 * 1.3958363 * 2.1596605 * 3.3875451
2 C 1.3958363 * 2.4220322 * 3.3875451 2.1596605 *
3 C 1.3835740 * 2.4013903 * 1.0840136 * 3.8510860
4 C 2.4013903 * 1.3835740 * 3.8510860 1.0840136 *
5 C 0.0000000 2.7757059 * 2.1292475 * 3.3905523
6 C 2.7757059 * 0.0000000 3.3905523 2.1292475 *
7 H 2.1292475 * 3.3905523 0.0000000 4.9350315
8 H 3.3905523 2.1292475 * 4.9350315 0.0000000
9 H 1.0830559 * 3.8586163 2.4305082 * 4.2987854
10 H 3.8586163 1.0830559 * 4.2987854 2.4305082 *
11 C 2.5265833 * 3.7762063 4.6543507 2.7028454 *
12 C 3.7762063 2.5265833 * 2.7028454 * 4.6543507
13 H 3.4445067 4.0085966 5.5336942 2.3741732 *
14 H 4.0085966 3.4445067 2.3741732 * 5.5336942
15 C 3.0192587 4.9208234 5.0519181 4.0166586
16 C 4.9208234 3.0192587 4.0166586 5.0519181
17 H 2.7769007 * 5.1687803 4.5625355 4.6835600
18 H 5.1687803 2.7769007 * 4.6835600 4.5625355
19 H 4.0970890 5.8590447 6.1232097 4.6846390
20 H 5.8590447 4.0970890 4.6846390 6.1232097
H H C C
1 C 3.3944649 2.1562918 * 4.3049577 1.4902188 *
2 C 2.1562918 * 3.3944649 1.4902188 * 4.3049577
3 C 2.1307212 * 3.3909242 3.7932712 2.4961691 *
4 C 3.3909242 2.1307212 * 2.4961691 * 3.7932712
5 C 1.0830559 * 3.8586163 2.5265833 * 3.7762063
6 C 3.8586163 1.0830559 * 3.7762063 2.5265833 *
7 H 2.4305082 * 4.2987854 4.6543507 2.7028454 *
8 H 4.2987854 2.4305082 * 2.7028454 * 4.6543507
9 H 0.0000000 4.9415906 2.7559858 * 4.6265847
10 H 4.9415906 0.0000000 4.6265847 2.7559858 *
11 C 2.7559858 * 4.6265847 0.0000000 5.7950126
12 C 4.6265847 2.7559858 * 5.7950126 0.0000000
13 H 3.8137816 4.6632532 1.0848691 * 6.3004243
14 H 4.6632532 3.8137816 6.3004243 1.0848691 *
15 C 2.7418625 * 5.8455114 1.3138502 * 6.6740571
16 C 5.8455114 2.7418625 * 6.6740571 1.3138502 *
17 H 2.1341729 * 6.1830543 2.1036772 * 6.5529248
18 H 6.1830543 2.1341729 * 6.5529248 2.1036772 *
19 H 3.7783470 6.7227988 2.0964595 * 7.7238730
20 H 6.7227988 3.7783470 7.7238730 2.0964595 *
H H C C
1 C 4.8309985 2.1690973 * 5.2114086 2.5063326 *
2 C 2.1690973 * 4.8309985 2.5063326 * 5.2114086
3 C 4.5837287 2.6266545 * 4.4006074 3.7338306
4 C 2.6266545 * 4.5837287 3.7338306 4.4006074
5 C 3.4445067 4.0085966 3.0192587 4.9208234
6 C 4.0085966 3.4445067 4.9208234 3.0192587
7 H 5.5336942 2.3741732 * 5.0519181 4.0166586
8 H 2.3741732 * 5.5336942 4.0166586 5.0519181
9 H 3.8137816 4.6632532 2.7418625 * 5.8455114
10 H 4.6632532 3.8137816 5.8455114 2.7418625 *
11 C 1.0848691 * 6.3004243 1.3138502 * 6.6740571
12 C 6.3004243 1.0848691 * 6.6740571 1.3138502 *
13 H 0.0000000 6.9399138 2.0758465 * 7.0178500
14 H 6.9399138 0.0000000 7.0178500 2.0758465 *
15 C 2.0758465 * 7.0178500 0.0000000 7.6783012
16 C 7.0178500 2.0758465 * 7.6783012 0.0000000
17 H 3.0579377 6.7309297 1.0811855 * 7.6736164
18 H 6.7309297 3.0579377 7.6736164 1.0811855 *
19 H 2.4222650 * 8.0917307 1.0783560 * 8.6935364
20 H 8.0917307 2.4222650 * 8.6935364 1.0783560 *
H H H H
1 C 5.1673311 2.7993236 * 6.2505887 3.4863649
2 C 2.7993236 * 5.1673311 3.4863649 6.2505887
3 C 4.1197268 4.1751321 5.4775117 4.5921474
4 C 4.1751321 4.1197268 4.5921474 5.4775117
5 C 2.7769007 * 5.1687803 4.0970890 5.8590447
6 C 5.1687803 2.7769007 * 5.8590447 4.0970890
7 H 4.5625355 4.6835600 6.1232097 4.6846390
8 H 4.6835600 4.5625355 4.6846390 6.1232097
9 H 2.1341729 * 6.1830543 3.7783470 6.7227988
10 H 6.1830543 2.1341729 * 6.7227988 3.7783470
11 C 2.1036772 * 6.5529248 2.0964595 * 7.7238730
12 C 6.5529248 2.1036772 * 7.7238730 2.0964595 *
13 H 3.0579377 6.7309297 2.4222650 * 8.0917307
14 H 6.7309297 3.0579377 8.0917307 2.4222650 *
15 C 1.0811855 * 7.6736164 1.0783560 * 8.6935364
16 C 7.6736164 1.0811855 * 8.6935364 1.0783560 *
17 H 0.0000000 7.8198716 1.8243839 * 8.6318648
18 H 7.8198716 0.0000000 8.6318648 1.8243839 *
19 H 1.8243839 * 8.6318648 0.0000000 9.7223733
20 H 8.6318648 1.8243839 * 9.7223733 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 14.4 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 14.2 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 108.82%, TOTAL = 101.40%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17699932E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353745
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 14.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 14.4 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 101.08%, TOTAL = 101.39%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777418081 -379.777418081 0.003334252 0.001567242
2 1 0 -379.777490225 -0.000072143 0.001355978 0.000435033
3 2 0 -379.777496273 -0.000006049 0.000468421 0.000144908
4 3 0 -379.777496476 -0.000000203 0.000063105 0.000043251
5 4 0 -379.777496503 -0.000000026 0.000022946 0.000007715
6 5 0 -379.777496505 -0.000000002 0.000018935 0.000003619
7 6 0 -379.777496505 0.000000000 0.000002786 0.000000977
8 7 0 -379.777496505 0.000000000 0.000000634 0.000000229
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.08 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7774965048 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 14.7 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 14.5 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 96.12%, TOTAL = 101.36%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 14.9 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 14.7 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.52%, TOTAL = 101.35%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 15.4 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.53 , TOTAL = 15.2 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 98.24%, TOTAL = 101.24%
NSERCH= 13 ENERGY= -379.7774965
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0007499 0.0030194 0.0000000
2 C 6.0 0.0007499 -0.0030194 0.0000000
3 C 6.0 0.0034833 0.0017653 0.0000000
4 C 6.0 -0.0034833 -0.0017653 0.0000000
5 C 6.0 0.0006970 -0.0042143 0.0000000
6 C 6.0 -0.0006970 0.0042143 0.0000000
7 H 1.0 0.0021369 -0.0020686 0.0000000
8 H 1.0 -0.0021369 0.0020686 0.0000000
9 H 1.0 0.0019320 -0.0008628 0.0000000
10 H 1.0 -0.0019320 0.0008628 0.0000000
11 C 6.0 0.0032676 0.0042614 0.0000000
12 C 6.0 -0.0032676 -0.0042614 0.0000000
13 H 1.0 -0.0007129 0.0015111 0.0000000
14 H 1.0 0.0007129 -0.0015111 0.0000000
15 C 6.0 -0.0023161 -0.0027194 0.0000000
16 C 6.0 0.0023161 0.0027194 0.0000000
17 H 1.0 0.0007906 0.0006078 0.0000000
18 H 1.0 -0.0007906 -0.0006078 0.0000000
19 H 1.0 0.0020912 0.0020081 0.0000000
20 H 1.0 -0.0020912 -0.0020081 0.0000000
MAXIMUM GRADIENT = 0.0042614 RMS GRADIENT = 0.0019173
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0004841421
PREDICTED ENERGY CHANGE WAS -0.0003899746 RATIO= 1.241
GDIIS STEP HAS LENGTH = 0.084676
RADIUS OF STEP TAKEN= 0.08468 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 15.4 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 15.2 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.22%
NSERCH= 14
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2338977871 -1.3859296963 0.0000000000
C 6.0 -1.2961086779 -0.4780841376 0.0000000000
C 6.0 -1.0696971166 0.8856517116 0.0000000000
H 1.0 -2.3139209208 -0.8464682777 0.0000000000
H 1.0 -1.9143000218 1.5634851897 0.0000000000
C 6.0 0.5291662111 2.8512927418 0.0000000000
H 1.0 1.5839417482 3.0934543044 0.0000000000
C 6.0 -0.3513213005 3.8255951136 0.0000000000
H 1.0 -1.4164055525 3.6556812934 0.0000000000
H 1.0 -0.0458282255 4.8651178023 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2338977871 1.3859296963 0.0000000000
C 6.0 -0.2338977871 -1.3859296963 0.0000000000
C 6.0 1.2961086779 0.4780841376 0.0000000000
C 6.0 -1.2961086779 -0.4780841376 0.0000000000
C 6.0 1.0696971166 -0.8856517116 0.0000000000
C 6.0 -1.0696971166 0.8856517116 0.0000000000
H 1.0 2.3139209208 0.8464682777 0.0000000000
H 1.0 -2.3139209208 -0.8464682777 0.0000000000
H 1.0 1.9143000218 -1.5634851897 0.0000000000
H 1.0 -1.9143000218 1.5634851897 0.0000000000
C 6.0 -0.5291662111 -2.8512927418 0.0000000000
C 6.0 0.5291662111 2.8512927418 0.0000000000
H 1.0 -1.5839417482 -3.0934543044 0.0000000000
H 1.0 1.5839417482 3.0934543044 0.0000000000
C 6.0 0.3513213005 -3.8255951136 0.0000000000
C 6.0 -0.3513213005 3.8255951136 0.0000000000
H 1.0 1.4164055525 -3.6556812934 0.0000000000
H 1.0 -1.4164055525 3.6556812934 0.0000000000
H 1.0 0.0458282255 -4.8651178023 0.0000000000
H 1.0 -0.0458282255 4.8651178023 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8110562 * 1.3973101 * 2.4115280 *
2 C 2.8110562 * 0.0000000 2.4115280 * 1.3973101 *
3 C 1.3973101 * 2.4115280 * 0.0000000 2.7629420 *
4 C 2.4115280 * 1.3973101 * 2.7629420 * 0.0000000
5 C 2.4204633 * 1.3962943 * 1.3824029 * 2.4006558 *
6 C 1.3962943 * 2.4204633 * 2.4006558 * 1.3824029 *
7 H 2.1488404 * 3.3874741 1.0824272 * 3.8453547
8 H 3.3874741 2.1488404 * 3.8453547 1.0824272 *
9 H 3.3945250 2.1555231 * 2.1331118 * 3.3889260
10 H 2.1555231 * 3.3945250 3.3889260 2.1331118 *
11 C 4.3053828 1.4948151 * 3.7968907 2.4940569 *
12 C 1.4948151 * 4.3053828 2.4940569 * 3.7968907
13 H 4.8341930 2.1767542 * 4.5880908 2.6311611 *
14 H 2.1767542 * 4.8341930 2.6311611 * 4.5880908
15 C 5.2128475 2.5088740 * 4.4061637 3.7309322
16 C 2.5088740 * 5.2128475 3.7309322 4.4061637
17 H 5.1784328 2.8062918 * 4.1355154 4.1779010
18 H 2.8062918 * 5.1784328 4.1779010 4.1355154
19 H 6.2538760 3.4904149 5.4875321 4.5876856
20 H 3.4904149 6.2538760 4.5876856 5.4875321
C C H H
1 C 2.4204633 * 1.3962943 * 2.1488404 * 3.3874741
2 C 1.3962943 * 2.4204633 * 3.3874741 2.1488404 *
3 C 1.3824029 * 2.4006558 * 1.0824272 * 3.8453547
4 C 2.4006558 * 1.3824029 * 3.8453547 1.0824272 *
5 C 0.0000000 2.7775031 * 2.1326820 * 3.3838449
6 C 2.7775031 * 0.0000000 3.3838449 2.1326820 *
7 H 2.1326820 * 3.3838449 0.0000000 4.9277738
8 H 3.3838449 2.1326820 * 4.9277738 0.0000000
9 H 1.0829646 * 3.8603770 2.4428616 * 4.2885855
10 H 3.8603770 1.0829646 * 4.2885855 2.4428616 *
11 C 2.5337933 * 3.7758347 4.6643950 2.6841517 *
12 C 3.7758347 2.5337933 * 2.6841517 * 4.6643950
13 H 3.4519837 4.0121979 5.5422309 2.3625867 *
14 H 4.0121979 3.4519837 2.3625867 * 5.5422309
15 C 3.0264387 4.9208881 5.0675412 3.9973382
16 C 4.9208881 3.0264387 3.9973382 5.0675412
17 H 2.7916430 * 5.1772977 4.5907390 4.6697980
18 H 5.1772977 2.7916430 * 4.6697980 4.5907390
19 H 4.1090702 5.8579644 6.1454422 4.6602532
20 H 5.8579644 4.1090702 4.6602532 6.1454422
H H C C
1 C 3.3945250 2.1555231 * 4.3053828 1.4948151 *
2 C 2.1555231 * 3.3945250 1.4948151 * 4.3053828
3 C 2.1331118 * 3.3889260 3.7968907 2.4940569 *
4 C 3.3889260 2.1331118 * 2.4940569 * 3.7968907
5 C 1.0829646 * 3.8603770 2.5337933 * 3.7758347
6 C 3.8603770 1.0829646 * 3.7758347 2.5337933 *
7 H 2.4428616 * 4.2885855 4.6643950 2.6841517 *
8 H 4.2885855 2.4428616 * 2.6841517 * 4.6643950
9 H 0.0000000 4.9432906 2.7620600 * 4.6269709
10 H 4.9432906 0.0000000 4.6269709 2.7620600 *
11 C 2.7620600 * 4.6269709 0.0000000 5.7999611
12 C 4.6269709 2.7620600 * 5.7999611 0.0000000
13 H 3.8181803 4.6686424 1.0822170 * 6.3091396
14 H 4.6686424 3.8181803 6.3091396 1.0822170 *
15 C 2.7495534 * 5.8459581 1.3132111 * 6.6792560
16 C 5.8459581 2.7495534 * 6.6792560 1.3132111 *
17 H 2.1506240 * 6.1913891 2.1053006 * 6.5671839
18 H 6.1913891 2.1506240 * 6.5671839 2.1053006 *
19 H 3.7936743 6.7207916 2.0943042 * 7.7315333
20 H 6.7207916 3.7936743 7.7315333 2.0943042 *
H H C C
1 C 4.8341930 2.1767542 * 5.2128475 2.5088740 *
2 C 2.1767542 * 4.8341930 2.5088740 * 5.2128475
3 C 4.5880908 2.6311611 * 4.4061637 3.7309322
4 C 2.6311611 * 4.5880908 3.7309322 4.4061637
5 C 3.4519837 4.0121979 3.0264387 4.9208881
6 C 4.0121979 3.4519837 4.9208881 3.0264387
7 H 5.5422309 2.3625867 * 5.0675412 3.9973382
8 H 2.3625867 * 5.5422309 3.9973382 5.0675412
9 H 3.8181803 4.6686424 2.7495534 * 5.8459581
10 H 4.6686424 3.8181803 5.8459581 2.7495534 *
11 C 1.0822170 * 6.3091396 1.3132111 * 6.6792560
12 C 6.3091396 1.0822170 * 6.6792560 1.3132111 *
13 H 0.0000000 6.9507787 2.0691238 * 7.0279868
14 H 6.9507787 0.0000000 7.0279868 2.0691238 *
15 C 2.0691238 * 7.0279868 0.0000000 7.6833859
16 C 7.0279868 2.0691238 * 7.6833859 0.0000000
17 H 3.0525699 6.7512147 1.0785523 * 7.6872853
18 H 6.7512147 3.0525699 7.6872853 1.0785523 *
19 H 2.4072685 * 8.1058413 1.0834821 * 8.6997827
20 H 8.1058413 2.4072685 * 8.6997827 1.0834821 *
H H H H
1 C 5.1784328 2.8062918 * 6.2538760 3.4904149
2 C 2.8062918 * 5.1784328 3.4904149 6.2538760
3 C 4.1355154 4.1779010 5.4875321 4.5876856
4 C 4.1779010 4.1355154 4.5876856 5.4875321
5 C 2.7916430 * 5.1772977 4.1090702 5.8579644
6 C 5.1772977 2.7916430 * 5.8579644 4.1090702
7 H 4.5907390 4.6697980 6.1454422 4.6602532
8 H 4.6697980 4.5907390 4.6602532 6.1454422
9 H 2.1506240 * 6.1913891 3.7936743 6.7207916
10 H 6.1913891 2.1506240 * 6.7207916 3.7936743
11 C 2.1053006 * 6.5671839 2.0943042 * 7.7315333
12 C 6.5671839 2.1053006 * 7.7315333 2.0943042 *
13 H 3.0525699 6.7512147 2.4072685 * 8.1058413
14 H 6.7512147 3.0525699 8.1058413 2.4072685 *
15 C 1.0785523 * 7.6872853 1.0834821 * 8.6997827
16 C 7.6872853 1.0785523 * 8.6997827 1.0834821 *
17 H 0.0000000 7.8409720 1.8279001 * 8.6453539
18 H 7.8409720 0.0000000 8.6453539 1.8279001 *
19 H 1.8279001 * 8.6453539 0.0000000 9.7306673
20 H 8.6453539 1.8279001 * 9.7306673 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 15.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 15.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 108.29%, TOTAL = 101.23%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17851056E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353442
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 15.7 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 15.5 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.44%, TOTAL = 101.22%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777713360 -379.777713360 0.003148265 0.001703730
2 1 0 -379.777772421 -0.000059062 0.001267170 0.000427531
3 2 0 -379.777777533 -0.000005112 0.000167390 0.000045314
4 3 0 -379.777777595 -0.000000062 0.000032377 0.000016966
5 4 0 -379.777777603 -0.000000008 0.000011534 0.000003866
6 5 0 -379.777777603 0.000000000 0.000003541 0.000001041
7 6 0 -379.777777603 0.000000000 0.000002325 0.000000460
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.07 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7777776031 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 15.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 15.6 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 94.89%, TOTAL = 101.19%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 16.0 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 15.8 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.24%, TOTAL = 101.18%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 16.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 16.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.48%, TOTAL = 101.16%
NSERCH= 14 ENERGY= -379.7777776
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000484 -0.0013192 0.0000000
2 C 6.0 0.0000484 0.0013192 0.0000000
3 C 6.0 0.0022731 0.0012503 0.0000000
4 C 6.0 -0.0022731 -0.0012503 0.0000000
5 C 6.0 0.0017531 -0.0019166 0.0000000
6 C 6.0 -0.0017531 0.0019166 0.0000000
7 H 1.0 0.0002325 -0.0009208 0.0000000
8 H 1.0 -0.0002325 0.0009208 0.0000000
9 H 1.0 0.0014916 -0.0011297 0.0000000
10 H 1.0 -0.0014916 0.0011297 0.0000000
11 C 6.0 -0.0012730 0.0002894 0.0000000
12 C 6.0 0.0012730 -0.0002894 0.0000000
13 H 1.0 0.0018520 0.0006461 0.0000000
14 H 1.0 -0.0018520 -0.0006461 0.0000000
15 C 6.0 0.0018298 0.0035464 0.0000000
16 C 6.0 -0.0018298 -0.0035464 0.0000000
17 H 1.0 -0.0015785 -0.0001437 0.0000000
18 H 1.0 0.0015785 0.0001437 0.0000000
19 H 1.0 -0.0001500 -0.0022248 0.0000000
20 H 1.0 0.0001500 0.0022248 0.0000000
MAXIMUM GRADIENT = 0.0035464 RMS GRADIENT = 0.0012726
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002810983
PREDICTED ENERGY CHANGE WAS -0.0002475986 RATIO= 1.135
GDIIS STEP HAS LENGTH = 0.055372
RADIUS OF STEP TAKEN= 0.05537 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 16.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 16.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.14%
NSERCH= 15
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2300397717 -1.3881924740 0.0000000000
C 6.0 -1.2918946839 -0.4795538662 0.0000000000
C 6.0 -1.0689718049 0.8815836821 0.0000000000
H 1.0 -2.3076752974 -0.8567240342 0.0000000000
H 1.0 -1.9145185442 1.5582284588 0.0000000000
C 6.0 0.5276881904 2.8530266397 0.0000000000
H 1.0 1.5836246469 3.0954193999 0.0000000000
C 6.0 -0.3493221549 3.8308797207 0.0000000000
H 1.0 -1.4170091812 3.6647948964 0.0000000000
H 1.0 -0.0371384542 4.8657657646 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2300397717 1.3881924740 0.0000000000
C 6.0 -0.2300397717 -1.3881924740 0.0000000000
C 6.0 1.2918946839 0.4795538662 0.0000000000
C 6.0 -1.2918946839 -0.4795538662 0.0000000000
C 6.0 1.0689718049 -0.8815836821 0.0000000000
C 6.0 -1.0689718049 0.8815836821 0.0000000000
H 1.0 2.3076752974 0.8567240342 0.0000000000
H 1.0 -2.3076752974 -0.8567240342 0.0000000000
H 1.0 1.9145185442 -1.5582284588 0.0000000000
H 1.0 -1.9145185442 1.5582284588 0.0000000000
C 6.0 -0.5276881904 -2.8530266397 0.0000000000
C 6.0 0.5276881904 2.8530266397 0.0000000000
H 1.0 -1.5836246469 -3.0954193999 0.0000000000
H 1.0 1.5836246469 3.0954193999 0.0000000000
C 6.0 0.3493221549 -3.8308797207 0.0000000000
C 6.0 -0.3493221549 3.8308797207 0.0000000000
H 1.0 1.4170091812 -3.6647948964 0.0000000000
H 1.0 -1.4170091812 3.6647948964 0.0000000000
H 1.0 0.0371384542 -4.8657657646 0.0000000000
H 1.0 -0.0371384542 4.8657657646 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8142471 * 1.3975550 * 2.4093071 *
2 C 2.8142471 * 0.0000000 2.4093071 * 1.3975550 *
3 C 1.3975550 * 2.4093071 * 0.0000000 2.7560579 *
4 C 2.4093071 * 1.3975550 * 2.7560579 * 0.0000000
5 C 2.4198535 * 1.3943040 * 1.3792716 * 2.3948525 *
6 C 1.3943040 * 2.4198535 * 2.3948525 * 1.3792716 *
7 H 2.1445345 * 3.3881629 1.0835440 * 3.8396019
8 H 3.3881629 2.1445345 * 3.8396019 1.0835440 *
9 H 3.3939454 2.1512886 * 2.1307786 * 3.3829905
10 H 2.1512886 * 3.3939454 3.3829905 2.1307786 *
11 C 4.3083745 1.4947688 * 3.7969691 2.4934684 *
12 C 1.4947688 * 4.3083745 2.4934684 * 3.7969691
13 H 4.8365436 2.1787188 * 4.5879239 2.6320826 *
14 H 2.1787188 * 4.8365436 2.6320826 * 4.5879239
15 C 5.2204351 2.5104544 * 4.4122875 3.7316186
16 C 2.5104544 * 5.2204351 3.7316186 4.4122875
17 H 5.1905277 2.8099268 * 4.1462369 4.1813778
18 H 2.8099268 * 5.1905277 4.1813778 4.1462369
19 H 6.2569325 3.4878217 5.4906152 4.5831413
20 H 3.4878217 6.2569325 4.5831413 5.4906152
C C H H
1 C 2.4198535 * 1.3943040 * 2.1445345 * 3.3881629
2 C 1.3943040 * 2.4198535 * 3.3881629 2.1445345 *
3 C 1.3792716 * 2.3948525 * 1.0835440 * 3.8396019
4 C 2.3948525 * 1.3792716 * 3.8396019 1.0835440 *
5 C 0.0000000 2.7712023 * 2.1345023 * 3.3767386
6 C 2.7712023 * 0.0000000 3.3767386 2.1345023 *
7 H 2.1345023 * 3.3767386 0.0000000 4.9231459
8 H 3.3767386 2.1345023 * 4.9231459 0.0000000
9 H 1.0829577 * 3.8540755 2.4467464 * 4.2800735
10 H 3.8540755 1.0829577 * 4.2800735 2.4467464 *
11 C 2.5369096 * 3.7736325 4.6692115 2.6746174 *
12 C 3.7736325 2.5369096 * 2.6746174 * 4.6692115
13 H 3.4550451 4.0101647 5.5463189 2.3528719 *
14 H 4.0101647 3.4550451 2.3528719 * 5.5463189
15 C 3.0358265 4.9212670 5.0802339 3.9881371
16 C 4.9212670 3.0358265 3.9881371 5.0802339
17 H 2.8048876 * 5.1816657 4.6084075 4.6646046
18 H 5.1816657 2.8048876 * 4.6646046 4.6084075
19 H 4.1156272 5.8528203 6.1564785 4.6444125
20 H 5.8528203 4.1156272 4.6444125 6.1564785
H H C C
1 C 3.3939454 2.1512886 * 4.3083745 1.4947688 *
2 C 2.1512886 * 3.3939454 1.4947688 * 4.3083745
3 C 2.1307786 * 3.3829905 3.7969691 2.4934684 *
4 C 3.3829905 2.1307786 * 2.4934684 * 3.7969691
5 C 1.0829577 * 3.8540755 2.5369096 * 3.7736325
6 C 3.8540755 1.0829577 * 3.7736325 2.5369096 *
7 H 2.4467464 * 4.2800735 4.6692115 2.6746174 *
8 H 4.2800735 2.4467464 * 2.6746174 * 4.6692115
9 H 0.0000000 4.9369858 2.7642135 * 4.6241183
10 H 4.9369858 0.0000000 4.6241183 2.7642135 *
11 C 2.7642135 * 4.6241183 0.0000000 5.8028324
12 C 4.6241183 2.7642135 * 5.8028324 0.0000000
13 H 3.8209896 4.6653970 1.0834002 * 6.3120244
14 H 4.6653970 3.8209896 6.3120244 1.0834002 *
15 C 2.7594897 * 5.8452940 1.3135234 * 6.6862859
16 C 5.8452940 2.7594897 * 6.6862859 1.3135234 *
17 H 2.1645179 * 6.1950827 2.1073243 * 6.5782132
18 H 6.1950827 2.1645179 * 6.5782132 2.1073243 *
19 H 3.8032038 6.7139159 2.0904899 * 7.7343646
20 H 6.7139159 3.8032038 7.7343646 2.0904899 *
H H C C
1 C 4.8365436 2.1787188 * 5.2204351 2.5104544 *
2 C 2.1787188 * 4.8365436 2.5104544 * 5.2204351
3 C 4.5879239 2.6320826 * 4.4122875 3.7316186
4 C 2.6320826 * 4.5879239 3.7316186 4.4122875
5 C 3.4550451 4.0101647 3.0358265 4.9212670
6 C 4.0101647 3.4550451 4.9212670 3.0358265
7 H 5.5463189 2.3528719 * 5.0802339 3.9881371
8 H 2.3528719 * 5.5463189 3.9881371 5.0802339
9 H 3.8209896 4.6653970 2.7594897 * 5.8452940
10 H 4.6653970 3.8209896 5.8452940 2.7594897 *
11 C 1.0834002 * 6.3120244 1.3135234 * 6.6862859
12 C 6.3120244 1.0834002 * 6.6862859 1.3135234 *
13 H 0.0000000 6.9539883 2.0681357 * 7.0354191
14 H 6.9539883 0.0000000 7.0354191 2.0681357 *
15 C 2.0681357 * 7.0354191 0.0000000 7.6935468
16 C 7.0354191 2.0681357 * 7.6935468 0.0000000
17 H 3.0541761 6.7622672 1.0805275 * 7.7009781
18 H 6.7622672 3.0541761 7.7009781 1.0805275 *
19 H 2.4002082 * 8.1099993 1.0809476 * 8.7052280
20 H 8.1099993 2.4002082 * 8.7052280 1.0809476 *
H H H H
1 C 5.1905277 2.8099268 * 6.2569325 3.4878217
2 C 2.8099268 * 5.1905277 3.4878217 6.2569325
3 C 4.1462369 4.1813778 5.4906152 4.5831413
4 C 4.1813778 4.1462369 4.5831413 5.4906152
5 C 2.8048876 * 5.1816657 4.1156272 5.8528203
6 C 5.1816657 2.8048876 * 5.8528203 4.1156272
7 H 4.6084075 4.6646046 6.1564785 4.6444125
8 H 4.6646046 4.6084075 4.6444125 6.1564785
9 H 2.1645179 * 6.1950827 3.8032038 6.7139159
10 H 6.1950827 2.1645179 * 6.7139159 3.8032038
11 C 2.1073243 * 6.5782132 2.0904899 * 7.7343646
12 C 6.5782132 2.1073243 * 7.7343646 2.0904899 *
13 H 3.0541761 6.7622672 2.4002082 * 8.1099993
14 H 6.7622672 3.0541761 8.1099993 2.4002082 *
15 C 1.0805275 * 7.7009781 1.0809476 * 8.7052280
16 C 7.7009781 1.0805275 * 8.7052280 1.0809476 *
17 H 0.0000000 7.8584061 1.8293098 * 8.6536126
18 H 7.8584061 0.0000000 8.6536126 1.8293098 *
19 H 1.8293098 * 8.6536126 0.0000000 9.7318150
20 H 8.6536126 1.8293098 * 9.7318150 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 16.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 16.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 108.28%, TOTAL = 101.15%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18110272E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353231
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 16.6 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.67%, TOTAL = 101.14%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777853731 -379.777853731 0.001901968 0.001046477
2 1 0 -379.777882546 -0.000028815 0.000768115 0.000250992
3 2 0 -379.777884670 -0.000002124 0.000140887 0.000044253
4 3 0 -379.777884704 -0.000000034 0.000041565 0.000016690
5 4 0 -379.777884710 -0.000000005 0.000008690 0.000002571
6 5 0 -379.777884710 0.000000000 0.000005189 0.000001124
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7778847098 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 16.6 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 78.67%, TOTAL = 101.06%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 17.0 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 99.90%, TOTAL = 101.04%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 17.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 17.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.56%, TOTAL = 101.03%
NSERCH= 15 ENERGY= -379.7778847
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0024921 -0.0000102 0.0000000
2 C 6.0 0.0024921 0.0000102 0.0000000
3 C 6.0 0.0002054 -0.0042347 0.0000000
4 C 6.0 -0.0002054 0.0042347 0.0000000
5 C 6.0 -0.0008582 0.0026011 0.0000000
6 C 6.0 0.0008582 -0.0026011 0.0000000
7 H 1.0 0.0007598 0.0005944 0.0000000
8 H 1.0 -0.0007598 -0.0005944 0.0000000
9 H 1.0 0.0011137 -0.0013049 0.0000000
10 H 1.0 -0.0011137 0.0013049 0.0000000
11 C 6.0 -0.0010475 0.0009583 0.0000000
12 C 6.0 0.0010475 -0.0009583 0.0000000
13 H 1.0 0.0008968 -0.0000791 0.0000000
14 H 1.0 -0.0008968 0.0000791 0.0000000
15 C 6.0 -0.0001632 0.0002817 0.0000000
16 C 6.0 0.0001632 -0.0002817 0.0000000
17 H 1.0 0.0001875 0.0002635 0.0000000
18 H 1.0 -0.0001875 -0.0002635 0.0000000
19 H 1.0 0.0000378 0.0001594 0.0000000
20 H 1.0 -0.0000378 -0.0001594 0.0000000
MAXIMUM GRADIENT = 0.0042347 RMS GRADIENT = 0.0011347
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001071067
PREDICTED ENERGY CHANGE WAS -0.0001131351 RATIO= 0.947
GDIIS STEP HAS LENGTH = 0.033948
RADIUS OF STEP TAKEN= 0.03395 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 17.5 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 17.3 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.01%
NSERCH= 16
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2298297315 -1.3902878810 0.0000000000
C 6.0 -1.2898308321 -0.4838615748 0.0000000000
C 6.0 -1.0692033579 0.8797311895 0.0000000000
H 1.0 -2.3044273814 -0.8604649341 0.0000000000
H 1.0 -1.9152493637 1.5538889244 0.0000000000
C 6.0 0.5266047725 2.8547394349 0.0000000000
H 1.0 1.5831611472 3.0936163778 0.0000000000
C 6.0 -0.3486805543 3.8340785005 0.0000000000
H 1.0 -1.4179314793 3.6712497421 0.0000000000
H 1.0 -0.0322964628 4.8673596511 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2298297315 1.3902878810 0.0000000000
C 6.0 -0.2298297315 -1.3902878810 0.0000000000
C 6.0 1.2898308321 0.4838615748 0.0000000000
C 6.0 -1.2898308321 -0.4838615748 0.0000000000
C 6.0 1.0692033579 -0.8797311895 0.0000000000
C 6.0 -1.0692033579 0.8797311895 0.0000000000
H 1.0 2.3044273814 0.8604649341 0.0000000000
H 1.0 -2.3044273814 -0.8604649341 0.0000000000
H 1.0 1.9152493637 -1.5538889244 0.0000000000
H 1.0 -1.9152493637 1.5538889244 0.0000000000
C 6.0 -0.5266047725 -2.8547394349 0.0000000000
C 6.0 0.5266047725 2.8547394349 0.0000000000
H 1.0 -1.5831611472 -3.0936163778 0.0000000000
H 1.0 1.5831611472 3.0936163778 0.0000000000
C 6.0 0.3486805543 -3.8340785005 0.0000000000
C 6.0 -0.3486805543 3.8340785005 0.0000000000
H 1.0 1.4179314793 -3.6712497421 0.0000000000
H 1.0 -1.4179314793 3.6712497421 0.0000000000
H 1.0 0.0322964628 -4.8673596511 0.0000000000
H 1.0 -0.0322964628 4.8673596511 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8183130 * 1.3947082 * 2.4128416 *
2 C 2.8183130 * 0.0000000 2.4128416 * 1.3947082 *
3 C 1.3947082 * 2.4128416 * 0.0000000 2.7552028 *
4 C 2.4128416 * 1.3947082 * 2.7552028 * 0.0000000
5 C 2.4202344 * 1.3957633 * 1.3813261 * 2.3920190 *
6 C 1.3957633 * 2.4202344 * 2.3920190 * 1.3813261 *
7 H 2.1411837 * 3.3894465 1.0822367 * 3.8374348
8 H 3.3894465 2.1411837 * 3.8374348 1.0822367 *
9 H 3.3924646 2.1513088 * 2.1315664 * 3.3789788
10 H 2.1513088 * 3.3924646 3.3789788 2.1315664 *
11 C 4.3118963 1.4942201 * 3.8007493 2.4906979 *
12 C 1.4942201 * 4.3118963 2.4906979 * 3.8007493
13 H 4.8365621 2.1755077 * 4.5882929 2.6261879 *
14 H 2.1755077 * 4.8365621 2.6261879 * 4.5882929
15 C 5.2257181 2.5113317 * 4.4193179 3.7294333
16 C 2.5113317 * 5.2257181 3.7294333 4.4193179
17 H 5.1991104 2.8138770 * 4.1570855 4.1822745
18 H 2.8138770 * 5.1991104 4.1822745 4.1570855
19 H 6.2607645 3.4869382 5.4969957 4.5785452
20 H 3.4869382 6.2607645 4.5785452 5.4969957
C C H H
1 C 2.4202344 * 1.3957633 * 2.1411837 * 3.3894465
2 C 1.3957633 * 2.4202344 * 3.3894465 2.1411837 *
3 C 1.3813261 * 2.3920190 * 1.0822367 * 3.8374348
4 C 2.3920190 * 1.3813261 * 3.8374348 1.0822367 *
5 C 0.0000000 2.7692041 * 2.1340246 * 3.3736858
6 C 2.7692041 * 0.0000000 3.3736858 2.1340246 *
7 H 2.1340246 * 3.3736858 0.0000000 4.9196689
8 H 3.3736858 2.1340246 * 4.9196689 0.0000000
9 H 1.0817960 * 3.8509044 2.4455192 * 4.2762728
10 H 3.8509044 1.0817960 * 4.2762728 2.4455192 *
11 C 2.5391458 * 3.7736831 4.6709192 2.6716632 *
12 C 3.7736831 2.5391458 * 2.6716632 * 4.6709192
13 H 3.4548987 4.0064502 5.5450973 2.3467404 *
14 H 4.0064502 3.4548987 2.3467404 * 5.5450973
15 C 3.0409408 4.9224381 5.0856350 3.9851423
16 C 4.9224381 3.0409408 3.9851423 5.0856350
17 H 2.8132165 * 5.1862575 4.6176090 4.6643828
18 H 5.1862575 2.8132165 * 4.6643828 4.6176090
19 H 4.1202375 5.8516968 6.1620251 4.6384786
20 H 5.8516968 4.1202375 4.6384786 6.1620251
H H C C
1 C 3.3924646 2.1513088 * 4.3118963 1.4942201 *
2 C 2.1513088 * 3.3924646 1.4942201 * 4.3118963
3 C 2.1315664 * 3.3789788 3.8007493 2.4906979 *
4 C 3.3789788 2.1315664 * 2.4906979 * 3.8007493
5 C 1.0817960 * 3.8509044 2.5391458 * 3.7736831
6 C 3.8509044 1.0817960 * 3.7736831 2.5391458 *
7 H 2.4455192 * 4.2762728 4.6709192 2.6716632 *
8 H 4.2762728 2.4455192 * 2.6716632 * 4.6709192
9 H 0.0000000 4.9326467 2.7667424 * 4.6221573
10 H 4.9326467 0.0000000 4.6221573 2.7667424 *
11 C 2.7667424 * 4.6221573 0.0000000 5.8058074
12 C 4.6221573 2.7667424 * 5.8058074 0.0000000
13 H 3.8222555 4.6593549 1.0832237 * 6.3114221
14 H 4.6593549 3.8222555 6.3114221 1.0832237 *
15 C 2.7664783 * 5.8442768 1.3134799 * 6.6911839
16 C 5.8442768 2.7664783 * 6.6911839 1.3134799 *
17 H 2.1749809 * 6.1977551 2.1090070 * 6.5865771
18 H 6.1977551 2.1749809 * 6.5865771 2.1090070 *
19 H 3.8111153 6.7100945 2.0887821 * 7.7379038
20 H 6.7100945 3.8111153 7.7379038 2.0887821 *
H H C C
1 C 4.8365621 2.1755077 * 5.2257181 2.5113317 *
2 C 2.1755077 * 4.8365621 2.5113317 * 5.2257181
3 C 4.5882929 2.6261879 * 4.4193179 3.7294333
4 C 2.6261879 * 4.5882929 3.7294333 4.4193179
5 C 3.4548987 4.0064502 3.0409408 4.9224381
6 C 4.0064502 3.4548987 4.9224381 3.0409408
7 H 5.5450973 2.3467404 * 5.0856350 3.9851423
8 H 2.3467404 * 5.5450973 3.9851423 5.0856350
9 H 3.8222555 4.6593549 2.7664783 * 5.8442768
10 H 4.6593549 3.8222555 5.8442768 2.7664783 *
11 C 1.0832237 * 6.3114221 1.3134799 * 6.6911839
12 C 6.3114221 1.0832237 * 6.6911839 1.3134799 *
13 H 0.0000000 6.9503558 2.0688877 * 7.0368245
14 H 6.9503558 0.0000000 7.0368245 2.0688877 *
15 C 2.0688877 * 7.0368245 0.0000000 7.6998016
16 C 7.0368245 2.0688877 * 7.6998016 0.0000000
17 H 3.0561769 6.7668837 1.0815779 * 7.7104390
18 H 6.7668837 3.0561769 7.7104390 1.0815779 *
19 H 2.3991391 * 8.1106301 1.0806335 * 8.7097744
20 H 8.1106301 2.3991391 * 8.7097744 1.0806335 *
H H H H
1 C 5.1991104 2.8138770 * 6.2607645 3.4869382
2 C 2.8138770 * 5.1991104 3.4869382 6.2607645
3 C 4.1570855 4.1822745 5.4969957 4.5785452
4 C 4.1822745 4.1570855 4.5785452 5.4969957
5 C 2.8132165 * 5.1862575 4.1202375 5.8516968
6 C 5.1862575 2.8132165 * 5.8516968 4.1202375
7 H 4.6176090 4.6643828 6.1620251 4.6384786
8 H 4.6643828 4.6176090 4.6384786 6.1620251
9 H 2.1749809 * 6.1977551 3.8111153 6.7100945
10 H 6.1977551 2.1749809 * 6.7100945 3.8111153
11 C 2.1090070 * 6.5865771 2.0887821 * 7.7379038
12 C 6.5865771 2.1090070 * 7.7379038 2.0887821 *
13 H 3.0561769 6.7668837 2.3991391 * 8.1106301
14 H 6.7668837 3.0561769 8.1106301 2.3991391 *
15 C 1.0815779 * 7.7104390 1.0806335 * 8.7097744
16 C 7.7104390 1.0815779 * 8.7097744 1.0806335 *
17 H 0.0000000 7.8711128 1.8304817 * 8.6608898
18 H 7.8711128 0.0000000 8.6608898 1.8304817 *
19 H 1.8304817 * 8.6608898 0.0000000 9.7349336
20 H 8.6608898 1.8304817 * 9.7349336 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.04 , TOTAL = 17.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 17.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 144.62%, TOTAL = 101.08%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18073288E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 353005
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 17.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 17.6 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.65%, TOTAL = 101.08%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777910707 -379.777910707 0.001169013 0.000634462
2 1 0 -379.777922896 -0.000012188 0.000530501 0.000159940
3 2 0 -379.777923842 -0.000000946 0.000110491 0.000042615
4 3 0 -379.777923883 -0.000000041 0.000029988 0.000011786
5 4 0 -379.777923886 -0.000000002 0.000004271 0.000001950
6 5 0 -379.777923886 0.000000000 0.000001889 0.000001035
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779238856 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 17.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 17.7 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 94.45%, TOTAL = 101.05%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.18 , TOTAL = 18.0 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 17.9 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 94.61%, TOTAL = 100.98%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 18.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 18.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.61%, TOTAL = 100.97%
NSERCH= 16 ENERGY= -379.7779239
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0016391 -0.0000412 0.0000000
2 C 6.0 -0.0016391 0.0000412 0.0000000
3 C 6.0 -0.0009439 0.0005182 0.0000000
4 C 6.0 0.0009439 -0.0005182 0.0000000
5 C 6.0 0.0008357 0.0007771 0.0000000
6 C 6.0 -0.0008357 -0.0007771 0.0000000
7 H 1.0 -0.0003992 0.0001965 0.0000000
8 H 1.0 0.0003992 -0.0001965 0.0000000
9 H 1.0 0.0001768 -0.0006352 0.0000000
10 H 1.0 -0.0001768 0.0006352 0.0000000
11 C 6.0 -0.0010666 0.0007407 0.0000000
12 C 6.0 0.0010666 -0.0007407 0.0000000
13 H 1.0 0.0009548 0.0003951 0.0000000
14 H 1.0 -0.0009548 -0.0003951 0.0000000
15 C 6.0 -0.0008328 -0.0000809 0.0000000
16 C 6.0 0.0008328 0.0000809 0.0000000
17 H 1.0 0.0011507 0.0002941 0.0000000
18 H 1.0 -0.0011507 -0.0002941 0.0000000
19 H 1.0 -0.0001210 0.0005499 0.0000000
20 H 1.0 0.0001210 -0.0005499 0.0000000
MAXIMUM GRADIENT = 0.0016391 RMS GRADIENT = 0.0006046
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000391758
PREDICTED ENERGY CHANGE WAS -0.0000504854 RATIO= 0.776
GDIIS STEP HAS LENGTH = 0.008993
RADIUS OF STEP TAKEN= 0.00899 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.01 , TOTAL = 18.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 18.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 318.88%, TOTAL = 101.01%
NSERCH= 17
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2288390851 -1.3907690598 0.0000000000
C 6.0 -1.2897072032 -0.4840071391 0.0000000000
C 6.0 -1.0690053637 0.8800839658 0.0000000000
H 1.0 -2.3049993375 -0.8606343228 0.0000000000
H 1.0 -1.9150872697 1.5522950954 0.0000000000
C 6.0 0.5257985492 2.8559261923 0.0000000000
H 1.0 1.5836945375 3.0933870085 0.0000000000
C 6.0 -0.3493068251 3.8351187844 0.0000000000
H 1.0 -1.4170906304 3.6725852430 0.0000000000
H 1.0 -0.0319347552 4.8680640997 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2288390851 1.3907690598 0.0000000000
C 6.0 -0.2288390851 -1.3907690598 0.0000000000
C 6.0 1.2897072032 0.4840071391 0.0000000000
C 6.0 -1.2897072032 -0.4840071391 0.0000000000
C 6.0 1.0690053637 -0.8800839658 0.0000000000
C 6.0 -1.0690053637 0.8800839658 0.0000000000
H 1.0 2.3049993375 0.8606343228 0.0000000000
H 1.0 -2.3049993375 -0.8606343228 0.0000000000
H 1.0 1.9150872697 -1.5522950954 0.0000000000
H 1.0 -1.9150872697 1.5522950954 0.0000000000
C 6.0 -0.5257985492 -2.8559261923 0.0000000000
C 6.0 0.5257985492 2.8559261923 0.0000000000
H 1.0 -1.5836945375 -3.0933870085 0.0000000000
H 1.0 1.5836945375 3.0933870085 0.0000000000
C 6.0 0.3493068251 -3.8351187844 0.0000000000
C 6.0 -0.3493068251 3.8351187844 0.0000000000
H 1.0 1.4170906304 -3.6725852430 0.0000000000
H 1.0 -1.4170906304 3.6725852430 0.0000000000
H 1.0 0.0319347552 -4.8680640997 0.0000000000
H 1.0 -0.0319347552 4.8680640997 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8189402 * 1.3955853 * 2.4126269 *
2 C 2.8189402 * 0.0000000 2.4126269 * 1.3955853 *
3 C 1.3955853 * 2.4126269 * 0.0000000 2.7550736 *
4 C 2.4126269 * 1.3955853 * 2.7550736 * 0.0000000
5 C 2.4212916 * 1.3947041 * 1.3818299 * 2.3917362 *
6 C 1.3947041 * 2.4212916 * 2.3917362 * 1.3818299 *
7 H 2.1427749 * 3.3895655 1.0828971 * 3.8379651
8 H 3.3895655 2.1427749 * 3.8379651 1.0828971 *
9 H 3.3919109 2.1500025 * 2.1301707 * 3.3781573
10 H 2.1500025 * 3.3919109 3.3781573 2.1301707 *
11 C 4.3132237 1.4949483 * 3.8014755 2.4918982 *
12 C 1.4949483 * 4.3132237 2.4918982 * 3.8014755
13 H 4.8366242 2.1759001 * 4.5884841 2.6258888 *
14 H 2.1759001 * 4.8366242 2.6258888 * 4.5884841
15 C 5.2272762 2.5117918 * 4.4203169 3.7304579
16 C 2.5117918 * 5.2272762 3.7304579 4.4203169
17 H 5.2009132 2.8134978 * 4.1585438 4.1825572
18 H 2.8134978 * 5.2009132 4.1825572 4.1585438
19 H 6.2619297 3.4870595 5.4978776 4.5789402
20 H 3.4870595 6.2619297 4.5789402 5.4978776
C C H H
1 C 2.4212916 * 1.3947041 * 2.1427749 * 3.3895655
2 C 1.3947041 * 2.4212916 * 3.3895655 2.1427749 *
3 C 1.3818299 * 2.3917362 * 1.0828971 * 3.8379651
4 C 2.3917362 * 1.3818299 * 3.8379651 1.0828971 *
5 C 0.0000000 2.7693467 * 2.1348961 * 3.3740608
6 C 2.7693467 * 0.0000000 3.3740608 2.1348961 *
7 H 2.1348961 * 3.3740608 0.0000000 4.9208590
8 H 3.3740608 2.1348961 * 4.9208590 0.0000000
9 H 1.0806120 * 3.8498411 2.4442299 * 4.2763917
10 H 3.8498411 1.0806120 * 4.2763917 2.4442299 *
11 C 2.5391636 * 3.7752941 4.6718560 2.6733397 *
12 C 3.7752941 2.5391636 * 2.6733397 * 4.6718560
13 H 3.4547832 4.0066665 5.5458295 2.3463728 *
14 H 4.0066665 3.4547832 2.3463728 * 5.5458295
15 C 3.0414136 4.9238955 5.0867308 3.9865899
16 C 4.9238955 3.0414136 3.9865899 5.0867308
17 H 2.8141121 * 5.1872411 4.6193573 4.6648710
18 H 5.1872411 2.8141121 * 4.6648710 4.6193573
19 H 4.1206190 5.8526298 6.1631817 4.6390467
20 H 5.8526298 4.1206190 4.6390467 6.1631817
H H C C
1 C 3.3919109 2.1500025 * 4.3132237 1.4949483 *
2 C 2.1500025 * 3.3919109 1.4949483 * 4.3132237
3 C 2.1301707 * 3.3781573 3.8014755 2.4918982 *
4 C 3.3781573 2.1301707 * 2.4918982 * 3.8014755
5 C 1.0806120 * 3.8498411 2.5391636 * 3.7752941
6 C 3.8498411 1.0806120 * 3.7752941 2.5391636 *
7 H 2.4442299 * 4.2763917 4.6718560 2.6733397 *
8 H 4.2763917 2.4442299 * 2.6733397 * 4.6718560
9 H 0.0000000 4.9303871 2.7671967 * 4.6219626
10 H 4.9303871 0.0000000 4.6219626 2.7671967 *
11 C 2.7671967 * 4.6219626 0.0000000 5.8078494
12 C 4.6219626 2.7671967 * 5.8078494 0.0000000
13 H 3.8231451 4.6574868 1.0842193 * 6.3122333
14 H 4.6574868 3.8231451 6.3122333 1.0842193 *
15 C 2.7682038 * 5.8439463 1.3132508 * 6.6933723
16 C 5.8439463 2.7682038 * 6.6933723 1.3132508 *
17 H 2.1779878 * 6.1969980 2.1075461 * 6.5890715
18 H 6.1969980 2.1779878 * 6.5890715 2.1075461 *
19 H 3.8132122 6.7090914 2.0880051 * 7.7397628
20 H 6.7090914 3.8132122 7.7397628 2.0880051 *
H H C C
1 C 4.8366242 2.1759001 * 5.2272762 2.5117918 *
2 C 2.1759001 * 4.8366242 2.5117918 * 5.2272762
3 C 4.5884841 2.6258888 * 4.4203169 3.7304579
4 C 2.6258888 * 4.5884841 3.7304579 4.4203169
5 C 3.4547832 4.0066665 3.0414136 4.9238955
6 C 4.0066665 3.4547832 4.9238955 3.0414136
7 H 5.5458295 2.3463728 * 5.0867308 3.9865899
8 H 2.3463728 * 5.5458295 3.9865899 5.0867308
9 H 3.8231451 4.6574868 2.7682038 * 5.8439463
10 H 4.6574868 3.8231451 5.8439463 2.7682038 *
11 C 1.0842193 * 6.3122333 1.3132508 * 6.6933723
12 C 6.3122333 1.0842193 * 6.6933723 1.3132508 *
13 H 0.0000000 6.9504335 2.0704251 * 7.0376065
14 H 6.9504335 0.0000000 7.0376065 2.0704251 *
15 C 2.0704251 * 7.0376065 0.0000000 7.7019871
16 C 7.0376065 2.0704251 * 7.7019871 0.0000000
17 H 3.0561712 6.7680232 1.0800831 * 7.7127025
18 H 6.7680232 3.0561712 7.7127025 1.0800831 *
19 H 2.3999452 * 8.1112676 1.0806022 * 8.7115290
20 H 8.1112676 2.3999452 * 8.7115290 1.0806022 *
H H H H
1 C 5.2009132 2.8134978 * 6.2619297 3.4870595
2 C 2.8134978 * 5.2009132 3.4870595 6.2619297
3 C 4.1585438 4.1825572 5.4978776 4.5789402
4 C 4.1825572 4.1585438 4.5789402 5.4978776
5 C 2.8141121 * 5.1872411 4.1206190 5.8526298
6 C 5.1872411 2.8141121 * 5.8526298 4.1206190
7 H 4.6193573 4.6648710 6.1631817 4.6390467
8 H 4.6648710 4.6193573 4.6390467 6.1631817
9 H 2.1779878 * 6.1969980 3.8132122 6.7090914
10 H 6.1969980 2.1779878 * 6.7090914 3.8132122
11 C 2.1075461 * 6.5890715 2.0880051 * 7.7397628
12 C 6.5890715 2.1075461 * 7.7397628 2.0880051 *
13 H 3.0561712 6.7680232 2.3999452 * 8.1112676
14 H 6.7680232 3.0561712 8.1112676 2.3999452 *
15 C 1.0800831 * 7.7127025 1.0806022 * 8.7115290
16 C 7.7127025 1.0800831 * 8.7115290 1.0806022 *
17 H 0.0000000 7.8729990 1.8297067 * 8.6626997
18 H 7.8729990 0.0000000 8.6626997 1.8297067 *
19 H 1.8297067 * 8.6626997 0.0000000 9.7363377
20 H 8.6626997 1.8297067 * 9.7363377 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 18.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 18.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 72.10%, TOTAL = 100.97%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18055394E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352925
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 18.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 18.6 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.75%, TOTAL = 100.96%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777934739 -379.777934739 0.000420756 0.000279790
2 1 0 -379.777936195 -0.000001456 0.000235173 0.000087592
3 2 0 -379.777936348 -0.000000153 0.000059775 0.000021800
4 3 0 -379.777936356 -0.000000008 0.000012050 0.000004735
5 4 0 -379.777936356 0.000000000 0.000005848 0.000001537
6 5 0 -379.777936357 0.000000000 0.000001352 0.000000362
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.01 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779363565 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.07 , TOTAL = 18.9 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 18.7 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 110.30%, TOTAL = 101.00%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 19.1 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 18.9 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.14%, TOTAL = 100.99%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.51 , TOTAL = 19.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 19.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 98.72%, TOTAL = 100.93%
NSERCH= 17 ENERGY= -379.7779364
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0001811 -0.0002200 0.0000000
2 C 6.0 0.0001811 0.0002200 0.0000000
3 C 6.0 -0.0006053 0.0001974 0.0000000
4 C 6.0 0.0006053 -0.0001974 0.0000000
5 C 6.0 0.0004260 -0.0009247 0.0000000
6 C 6.0 -0.0004260 0.0009247 0.0000000
7 H 1.0 0.0001881 0.0003649 0.0000000
8 H 1.0 -0.0001881 -0.0003649 0.0000000
9 H 1.0 -0.0006026 0.0001880 0.0000000
10 H 1.0 0.0006026 -0.0001880 0.0000000
11 C 6.0 -0.0000363 -0.0000966 0.0000000
12 C 6.0 0.0000363 0.0000966 0.0000000
13 H 1.0 0.0000147 0.0004095 0.0000000
14 H 1.0 -0.0000147 -0.0004095 0.0000000
15 C 6.0 0.0005390 0.0003469 0.0000000
16 C 6.0 -0.0005390 -0.0003469 0.0000000
17 H 1.0 -0.0002150 0.0001123 0.0000000
18 H 1.0 0.0002150 -0.0001123 0.0000000
19 H 1.0 -0.0002384 0.0006001 0.0000000
20 H 1.0 0.0002384 -0.0006001 0.0000000
MAXIMUM GRADIENT = 0.0009247 RMS GRADIENT = 0.0003243
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000124709
PREDICTED ENERGY CHANGE WAS -0.0000133858 RATIO= 0.932
GDIIS STEP HAS LENGTH = 0.004773
RADIUS OF STEP TAKEN= 0.00477 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.01 , TOTAL = 19.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 19.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 319.28%, TOTAL = 100.96%
NSERCH= 18
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2290377633 -1.3908391804 0.0000000000
C 6.0 -1.2902046759 -0.4841676612 0.0000000000
C 6.0 -1.0686799835 0.8795283893 0.0000000000
H 1.0 -2.3050114269 -0.8601851172 0.0000000000
H 1.0 -1.9155693808 1.5519491732 0.0000000000
C 6.0 0.5255998915 2.8562289755 0.0000000000
H 1.0 1.5838816608 3.0937980693 0.0000000000
C 6.0 -0.3491479145 3.8358146412 0.0000000000
H 1.0 -1.4169144401 3.6730582112 0.0000000000
H 1.0 -0.0321565440 4.8689332498 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2290377633 1.3908391804 0.0000000000
C 6.0 -0.2290377633 -1.3908391804 0.0000000000
C 6.0 1.2902046759 0.4841676612 0.0000000000
C 6.0 -1.2902046759 -0.4841676612 0.0000000000
C 6.0 1.0686799835 -0.8795283893 0.0000000000
C 6.0 -1.0686799835 0.8795283893 0.0000000000
H 1.0 2.3050114269 0.8601851172 0.0000000000
H 1.0 -2.3050114269 -0.8601851172 0.0000000000
H 1.0 1.9155693808 -1.5519491732 0.0000000000
H 1.0 -1.9155693808 1.5519491732 0.0000000000
C 6.0 -0.5255998915 -2.8562289755 0.0000000000
C 6.0 0.5255998915 2.8562289755 0.0000000000
H 1.0 -1.5838816608 -3.0937980693 0.0000000000
H 1.0 1.5838816608 3.0937980693 0.0000000000
C 6.0 0.3491479145 -3.8358146412 0.0000000000
C 6.0 -0.3491479145 3.8358146412 0.0000000000
H 1.0 1.4169144401 -3.6730582112 0.0000000000
H 1.0 -1.4169144401 3.6730582112 0.0000000000
H 1.0 0.0321565440 -4.8689332498 0.0000000000
H 1.0 -0.0321565440 4.8689332498 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8191431 * 1.3957537 * 2.4132443 *
2 C 2.8191431 * 0.0000000 2.4132443 * 1.3957537 *
3 C 1.3957537 * 2.4132443 * 0.0000000 2.7561179 *
4 C 2.4132443 * 1.3957537 * 2.7561179 * 0.0000000
5 C 2.4206544 * 1.3948154 * 1.3815716 * 2.3917874 *
6 C 1.3948154 * 2.4206544 * 2.3917874 * 1.3815716 *
7 H 2.1427227 * 3.3894713 1.0822300 * 3.8383412
8 H 3.3894713 2.1427227 * 3.8383412 1.0822300 *
9 H 3.3918125 2.1506502 * 2.1299889 * 3.3789266
10 H 2.1506502 * 3.3918125 3.3789266 2.1299889 *
11 C 4.3135908 1.4950974 * 3.8020252 2.4922470 *
12 C 1.4950974 * 4.3135908 2.4922470 * 3.8020252
13 H 4.8372149 2.1761597 * 4.5893585 2.6261030 *
14 H 2.1761597 * 4.8372149 2.6261030 * 4.5893585
15 C 5.2280337 2.5124099 * 4.4212934 3.7310876
16 C 2.5124099 * 5.2280337 3.7310876 4.4212934
17 H 5.2013563 2.8138377 * 4.1591564 4.1830033
18 H 2.8138377 * 5.2013563 4.1830033 4.1591564
19 H 6.2628678 3.4878877 5.4989430 4.5798262
20 H 3.4878877 6.2628678 4.5798262 5.4989430
C C H H
1 C 2.4206544 * 1.3948154 * 2.1427227 * 3.3894713
2 C 1.3948154 * 2.4206544 * 3.3894713 2.1427227 *
3 C 1.3815716 * 2.3917874 * 1.0822300 * 3.8383412
4 C 2.3917874 * 1.3815716 * 3.8383412 1.0822300 *
5 C 0.0000000 2.7681381 * 2.1342724 * 3.3737469
6 C 2.7681381 * 0.0000000 3.3737469 2.1342724 *
7 H 2.1342724 * 3.3737469 0.0000000 4.9205675
8 H 3.3737469 2.1342724 * 4.9205675 0.0000000
9 H 1.0813748 * 3.8493931 2.4433700 * 4.2768961
10 H 3.8493931 1.0813748 * 4.2768961 2.4433700 *
11 C 2.5395026 * 3.7750257 4.6716265 2.6740412 *
12 C 3.7750257 2.5395026 * 2.6740412 * 4.6716265
13 H 3.4552964 4.0065891 5.5459420 2.3471376 *
14 H 4.0065891 3.4552964 2.3471376 * 5.5459420
15 C 3.0425901 4.9238903 5.0870243 3.9873466
16 C 4.9238903 3.0425901 3.9873466 5.0870243
17 H 2.8151512 * 5.1869282 4.6194168 4.6652960
18 H 5.1869282 2.8151512 * 4.6652960 4.6194168
19 H 4.1218603 5.8529183 6.1634947 4.6403034
20 H 5.8529183 4.1218603 4.6403034 6.1634947
H H C C
1 C 3.3918125 2.1506502 * 4.3135908 1.4950974 *
2 C 2.1506502 * 3.3918125 1.4950974 * 4.3135908
3 C 2.1299889 * 3.3789266 3.8020252 2.4922470 *
4 C 3.3789266 2.1299889 * 2.4922470 * 3.8020252
5 C 1.0813748 * 3.8493931 2.5395026 * 3.7750257
6 C 3.8493931 1.0813748 * 3.7750257 2.5395026 *
7 H 2.4433700 * 4.2768961 4.6716265 2.6740412 *
8 H 4.2768961 2.4433700 * 2.6740412 * 4.6716265
9 H 0.0000000 4.9307007 2.7677524 * 4.6221261
10 H 4.9307007 0.0000000 4.6221261 2.7677524 *
11 C 2.7677524 * 4.6221261 0.0000000 5.8083730
12 C 4.6221261 2.7677524 * 5.8083730 0.0000000
13 H 3.8240627 4.6575728 1.0846195 * 6.3129022
14 H 4.6575728 3.8240627 6.3129022 1.0846195 *
15 C 2.7694255 * 5.8443942 1.3133057 * 6.6943695
16 C 5.8443942 2.7694255 * 6.6943695 1.3133057 *
17 H 2.1789356 * 6.1972696 2.1072665 * 6.5898432
18 H 6.1972696 2.1789356 * 6.5898432 2.1072665 *
19 H 3.8143974 6.7097964 2.0885571 * 7.7409055
20 H 6.7097964 3.8143974 7.7409055 2.0885571 *
H H C C
1 C 4.8372149 2.1761597 * 5.2280337 2.5124099 *
2 C 2.1761597 * 4.8372149 2.5124099 * 5.2280337
3 C 4.5893585 2.6261030 * 4.4212934 3.7310876
4 C 2.6261030 * 4.5893585 3.7310876 4.4212934
5 C 3.4552964 4.0065891 3.0425901 4.9238903
6 C 4.0065891 3.4552964 4.9238903 3.0425901
7 H 5.5459420 2.3471376 * 5.0870243 3.9873466
8 H 2.3471376 * 5.5459420 3.9873466 5.0870243
9 H 3.8240627 4.6575728 2.7694255 * 5.8443942
10 H 4.6575728 3.8240627 5.8443942 2.7694255 *
11 C 1.0846195 * 6.3129022 1.3133057 * 6.6943695
12 C 6.3129022 1.0846195 * 6.6943695 1.3133057 *
13 H 0.0000000 6.9513359 2.0705535 * 7.0387570
14 H 6.9513359 0.0000000 7.0387570 2.0705535 *
15 C 2.0705535 * 7.0387570 0.0000000 7.7033443
16 C 7.0387570 2.0705535 * 7.7033443 0.0000000
17 H 3.0561936 6.7689159 1.0800995 * 7.7137635
18 H 6.7689159 3.0561936 7.7137635 1.0800995 *
19 H 2.4005592 * 8.1125175 1.0806561 * 8.7130953
20 H 8.1125175 2.4005592 * 8.7130953 1.0806561 *
H H H H
1 C 5.2013563 2.8138377 * 6.2628678 3.4878877
2 C 2.8138377 * 5.2013563 3.4878877 6.2628678
3 C 4.1591564 4.1830033 5.4989430 4.5798262
4 C 4.1830033 4.1591564 4.5798262 5.4989430
5 C 2.8151512 * 5.1869282 4.1218603 5.8529183
6 C 5.1869282 2.8151512 * 5.8529183 4.1218603
7 H 4.6194168 4.6652960 6.1634947 4.6403034
8 H 4.6652960 4.6194168 4.6403034 6.1634947
9 H 2.1789356 * 6.1972696 3.8143974 6.7097964
10 H 6.1972696 2.1789356 * 6.7097964 3.8143974
11 C 2.1072665 * 6.5898432 2.0885571 * 7.7409055
12 C 6.5898432 2.1072665 * 7.7409055 2.0885571 *
13 H 3.0561936 6.7689159 2.4005592 * 8.1125175
14 H 6.7689159 3.0561936 8.1125175 2.4005592 *
15 C 1.0800995 * 7.7137635 1.0806561 * 8.7130953
16 C 7.7137635 1.0800995 * 8.7130953 1.0806561 *
17 H 0.0000000 7.8737547 1.8296643 * 8.6640305
18 H 7.8737547 0.0000000 8.6640305 1.8296643 *
19 H 1.8296643 * 8.6640305 0.0000000 9.7380789
20 H 8.6640305 1.8296643 * 9.7380789 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 19.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 19.4 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 72.39%, TOTAL = 100.92%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18051848E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352879
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 19.9 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 19.7 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.63%, TOTAL = 100.92%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777941742 -379.777941742 0.000190148 0.000117580
2 1 0 -379.777942102 -0.000000359 0.000078558 0.000027148
3 2 0 -379.777942129 -0.000000028 0.000019431 0.000007798
4 3 0 -379.777942131 -0.000000001 0.000003220 0.000001115
5 4 0 -379.777942131 0.000000000 0.000000802 0.000000361
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.04 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.01 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779421309 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 19.9 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 19.7 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 93.30%, TOTAL = 100.90%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.20 , TOTAL = 20.1 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 19.9 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 105.60%, TOTAL = 100.94%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.51 , TOTAL = 20.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.53 , TOTAL = 20.5 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 96.06%, TOTAL = 100.82%
NSERCH= 18 ENERGY= -379.7779421
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0001977 -0.0001859 0.0000000
2 C 6.0 0.0001977 0.0001859 0.0000000
3 C 6.0 0.0003302 0.0000530 0.0000000
4 C 6.0 -0.0003302 -0.0000530 0.0000000
5 C 6.0 -0.0002515 -0.0000092 0.0000000
6 C 6.0 0.0002515 0.0000092 0.0000000
7 H 1.0 -0.0003642 0.0001356 0.0000000
8 H 1.0 0.0003642 -0.0001356 0.0000000
9 H 1.0 -0.0000155 -0.0001674 0.0000000
10 H 1.0 0.0000155 0.0001674 0.0000000
11 C 6.0 0.0004063 0.0000447 0.0000000
12 C 6.0 -0.0004063 -0.0000447 0.0000000
13 H 1.0 -0.0003184 0.0003058 0.0000000
14 H 1.0 0.0003184 -0.0003058 0.0000000
15 C 6.0 0.0004054 0.0001701 0.0000000
16 C 6.0 -0.0004054 -0.0001701 0.0000000
17 H 1.0 -0.0002281 0.0001444 0.0000000
18 H 1.0 0.0002281 -0.0001444 0.0000000
19 H 1.0 -0.0001759 0.0005157 0.0000000
20 H 1.0 0.0001759 -0.0005157 0.0000000
MAXIMUM GRADIENT = 0.0005157 RMS GRADIENT = 0.0002124
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000057743
PREDICTED ENERGY CHANGE WAS -0.0000038773 RATIO= 1.489
GDIIS STEP HAS LENGTH = 0.010279
RADIUS OF STEP TAKEN= 0.01028 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 20.6 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 20.5 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.80%
NSERCH= 19
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2289390882 -1.3913723491 0.0000000000
C 6.0 -1.2902480900 -0.4845646718 0.0000000000
C 6.0 -1.0685965992 0.8791451715 0.0000000000
H 1.0 -2.3053517075 -0.8600102760 0.0000000000
H 1.0 -1.9161550830 1.5506705749 0.0000000000
C 6.0 0.5256556451 2.8569317897 0.0000000000
H 1.0 1.5838075880 3.0950258727 0.0000000000
C 6.0 -0.3484102147 3.8372871772 0.0000000000
H 1.0 -1.4168437144 3.6746318702 0.0000000000
H 1.0 -0.0321243580 4.8711373707 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2289390882 1.3913723491 0.0000000000
C 6.0 -0.2289390882 -1.3913723491 0.0000000000
C 6.0 1.2902480900 0.4845646718 0.0000000000
C 6.0 -1.2902480900 -0.4845646718 0.0000000000
C 6.0 1.0685965992 -0.8791451715 0.0000000000
C 6.0 -1.0685965992 0.8791451715 0.0000000000
H 1.0 2.3053517075 0.8600102760 0.0000000000
H 1.0 -2.3053517075 -0.8600102760 0.0000000000
H 1.0 1.9161550830 -1.5506705749 0.0000000000
H 1.0 -1.9161550830 1.5506705749 0.0000000000
C 6.0 -0.5256556451 -2.8569317897 0.0000000000
C 6.0 0.5256556451 2.8569317897 0.0000000000
H 1.0 -1.5838075880 -3.0950258727 0.0000000000
H 1.0 1.5838075880 3.0950258727 0.0000000000
C 6.0 0.3484102147 -3.8372871772 0.0000000000
C 6.0 -0.3484102147 3.8372871772 0.0000000000
H 1.0 1.4168437144 -3.6746318702 0.0000000000
H 1.0 -1.4168437144 3.6746318702 0.0000000000
H 1.0 0.0321243580 -4.8711373707 0.0000000000
H 1.0 -0.0321243580 4.8711373707 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8201632 * 1.3959502 * 2.4139323 *
2 C 2.8201632 * 0.0000000 2.4139323 * 1.3959502 *
3 C 1.3959502 * 2.4139323 * 0.0000000 2.7564782 *
4 C 2.4139323 * 1.3959502 * 2.7564782 * 0.0000000
5 C 2.4208004 * 1.3949823 * 1.3816056 * 2.3916191 *
6 C 1.3949823 * 2.4208004 * 2.3916191 * 1.3816056 *
7 H 2.1433234 * 3.3898899 1.0823099 * 3.8387784
8 H 3.3898899 2.1433234 * 3.8387784 1.0823099 *
9 H 3.3915062 2.1510009 * 2.1293055 * 3.3789944
10 H 2.1510009 * 3.3915062 3.3789944 2.1293055 *
11 C 4.3148003 1.4952943 * 3.8030389 2.4925343 *
12 C 1.4952943 * 4.3148003 2.4925343 * 3.8030389
13 H 4.8387829 2.1767186 * 4.5906061 2.6269155 *
14 H 2.1767186 * 4.8387829 2.6269155 * 4.5906061
15 C 5.2300243 2.5131318 * 4.4232863 3.7317488
16 C 2.5131318 * 5.2300243 3.7317488 4.4232863
17 H 5.2034139 2.8145826 * 4.1611227 4.1838827
18 H 2.8145826 * 5.2034139 4.1838827 4.1611227
19 H 6.2656016 3.4895442 5.5014925 4.5815597
20 H 3.4895442 6.2656016 4.5815597 5.5014925
C C H H
1 C 2.4208004 * 1.3949823 * 2.1433234 * 3.3898899
2 C 1.3949823 * 2.4208004 * 3.3898899 2.1433234 *
3 C 1.3816056 * 2.3916191 * 1.0823099 * 3.8387784
4 C 2.3916191 * 1.3816056 * 3.8387784 1.0823099 *
5 C 0.0000000 2.7675223 * 2.1340630 * 3.3740026
6 C 2.7675223 * 0.0000000 3.3740026 2.1340630 *
7 H 2.1340630 * 3.3740026 0.0000000 4.9210829
8 H 3.3740026 2.1340630 * 4.9210829 0.0000000
9 H 1.0813426 * 3.8487332 2.4418960 * 4.2776315
10 H 3.8487332 1.0813426 * 4.2776315 2.4418960 *
11 C 2.5403307 * 3.7753220 4.6722865 2.6748857 *
12 C 3.7753220 2.5403307 * 2.6748857 * 4.6722865
13 H 3.4562082 4.0074278 5.5468794 2.3485997 *
14 H 4.0074278 3.4562082 2.3485997 * 5.5468794
15 C 3.0445480 4.9246972 5.0886367 3.9883117
16 C 4.9246972 3.0445480 3.9883117 5.0886367
17 H 2.8170946 * 5.1878993 4.6208685 4.6665655
18 H 5.1878993 2.8170946 * 4.6665655 4.6208685
19 H 4.1243516 5.8546850 6.1655183 4.6425139
20 H 5.8546850 4.1243516 4.6425139 6.1655183
H H C C
1 C 3.3915062 2.1510009 * 4.3148003 1.4952943 *
2 C 2.1510009 * 3.3915062 1.4952943 * 4.3148003
3 C 2.1293055 * 3.3789944 3.8030389 2.4925343 *
4 C 3.3789944 2.1293055 * 2.4925343 * 3.8030389
5 C 1.0813426 * 3.8487332 2.5403307 * 3.7753220
6 C 3.8487332 1.0813426 * 3.7753220 2.5403307 *
7 H 2.4418960 * 4.2776315 4.6722865 2.6748857 *
8 H 4.2776315 2.4418960 * 2.6748857 * 4.6722865
9 H 0.0000000 4.9300018 2.7692522 * 4.6217364
10 H 4.9300018 0.0000000 4.6217364 2.7692522 *
11 C 2.7692522 * 4.6217364 0.0000000 5.8097756
12 C 4.6217364 2.7692522 * 5.8097756 0.0000000
13 H 3.8255421 4.6575691 1.0846079 * 6.3147158
14 H 4.6575691 3.8255421 6.3147158 1.0846079 *
15 C 2.7724429 * 5.8445141 1.3134260 * 6.6965651
16 C 5.8445141 2.7724429 * 6.6965651 1.3134260 *
17 H 2.1818624 * 6.1977953 2.1075904 * 6.5920816
18 H 6.1977953 2.1818624 * 6.5920816 2.1075904 *
19 H 3.8177312 6.7108427 2.0900102 * 7.7438121
20 H 6.7108427 3.8177312 7.7438121 2.0900102 *
H H C C
1 C 4.8387829 2.1767186 * 5.2300243 2.5131318 *
2 C 2.1767186 * 4.8387829 2.5131318 * 5.2300243
3 C 4.5906061 2.6269155 * 4.4232863 3.7317488
4 C 2.6269155 * 4.5906061 3.7317488 4.4232863
5 C 3.4562082 4.0074278 3.0445480 4.9246972
6 C 4.0074278 3.4562082 4.9246972 3.0445480
7 H 5.5468794 2.3485997 * 5.0886367 3.9883117
8 H 2.3485997 * 5.5468794 3.9883117 5.0886367
9 H 3.8255421 4.6575691 2.7724429 * 5.8445141
10 H 4.6575691 3.8255421 5.8445141 2.7724429 *
11 C 1.0846079 * 6.3147158 1.3134260 * 6.6965651
12 C 6.3147158 1.0846079 * 6.6965651 1.3134260 *
13 H 0.0000000 6.9534543 2.0698834 * 7.0415319
14 H 6.9534543 0.0000000 7.0415319 2.0698834 *
15 C 2.0698834 * 7.0415319 0.0000000 7.7061437
16 C 7.0415319 2.0698834 * 7.7061437 0.0000000
17 H 3.0561170 6.7717164 1.0807437 * 7.7165439
18 H 6.7717164 3.0561170 7.7165439 1.0807437 *
19 H 2.4012097 * 8.1158781 1.0811489 * 8.7167347
20 H 8.1158781 2.4012097 * 8.7167347 1.0811489 *
H H H H
1 C 5.2034139 2.8145826 * 6.2656016 3.4895442
2 C 2.8145826 * 5.2034139 3.4895442 6.2656016
3 C 4.1611227 4.1838827 5.5014925 4.5815597
4 C 4.1838827 4.1611227 4.5815597 5.5014925
5 C 2.8170946 * 5.1878993 4.1243516 5.8546850
6 C 5.1878993 2.8170946 * 5.8546850 4.1243516
7 H 4.6208685 4.6665655 6.1655183 4.6425139
8 H 4.6665655 4.6208685 4.6425139 6.1655183
9 H 2.1818624 * 6.1977953 3.8177312 6.7108427
10 H 6.1977953 2.1818624 * 6.7108427 3.8177312
11 C 2.1075904 * 6.5920816 2.0900102 * 7.7438121
12 C 6.5920816 2.1075904 * 7.7438121 2.0900102 *
13 H 3.0561170 6.7717164 2.4012097 * 8.1158781
14 H 6.7717164 3.0561170 8.1158781 2.4012097 *
15 C 1.0807437 * 7.7165439 1.0811489 * 8.7167347
16 C 7.7165439 1.0807437 * 8.7167347 1.0811489 *
17 H 0.0000000 7.8766403 1.8300473 * 8.6677379
18 H 7.8766403 0.0000000 8.6677379 1.8300473 *
19 H 1.8300473 * 8.6677379 0.0000000 9.7424866
20 H 8.6677379 1.8300473 * 9.7424866 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.04 , TOTAL = 20.7 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 20.5 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 144.40%, TOTAL = 100.86%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.18026018E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352769
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.23 , TOTAL = 20.9 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 20.7 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 96.49%, TOTAL = 100.81%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777948528 -379.777948528 0.000190180 0.000130330
2 1 0 -379.777949016 -0.000000488 0.000117253 0.000030792
3 2 0 -379.777949054 -0.000000038 0.000044073 0.000011079
4 3 0 -379.777949056 -0.000000002 0.000005917 0.000003874
5 4 0 -379.777949056 0.000000000 0.000002666 0.000000803
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779490560 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 20.9 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 20.8 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 112.08%, TOTAL = 100.84%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 21.1 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 21.0 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 99.76%, TOTAL = 100.83%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.51 , TOTAL = 21.6 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 21.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 98.76%, TOTAL = 100.78%
NSERCH= 19 ENERGY= -379.7779491
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0002729 -0.0000404 0.0000000
2 C 6.0 0.0002729 0.0000404 0.0000000
3 C 6.0 0.0005255 -0.0000225 0.0000000
4 C 6.0 -0.0005255 0.0000225 0.0000000
5 C 6.0 -0.0002680 0.0001257 0.0000000
6 C 6.0 0.0002680 -0.0001257 0.0000000
7 H 1.0 -0.0002673 0.0000978 0.0000000
8 H 1.0 0.0002673 -0.0000978 0.0000000
9 H 1.0 0.0000161 -0.0000287 0.0000000
10 H 1.0 -0.0000161 0.0000287 0.0000000
11 C 6.0 0.0003714 0.0003415 0.0000000
12 C 6.0 -0.0003714 -0.0003415 0.0000000
13 H 1.0 -0.0002512 0.0001374 0.0000000
14 H 1.0 0.0002512 -0.0001374 0.0000000
15 C 6.0 -0.0003203 0.0001916 0.0000000
16 C 6.0 0.0003203 -0.0001916 0.0000000
17 H 1.0 0.0003106 0.0002095 0.0000000
18 H 1.0 -0.0003106 -0.0002095 0.0000000
19 H 1.0 -0.0001178 0.0000159 0.0000000
20 H 1.0 0.0001178 -0.0000159 0.0000000
MAXIMUM GRADIENT = 0.0005255 RMS GRADIENT = 0.0001960
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000069251
PREDICTED ENERGY CHANGE WAS -0.0000051220 RATIO= 1.352
GDIIS STEP HAS LENGTH = 0.011811
RADIUS OF STEP TAKEN= 0.01181 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.01 , TOTAL = 21.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 21.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 318.88%, TOTAL = 100.81%
NSERCH= 20
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2292032626 -1.3923816452 0.0000000000
C 6.0 -1.2899810006 -0.4849118306 0.0000000000
C 6.0 -1.0682932958 0.8790078625 0.0000000000
H 1.0 -2.3057323817 -0.8595273677 0.0000000000
H 1.0 -1.9164797498 1.5496428676 0.0000000000
C 6.0 0.5259432734 2.8584901656 0.0000000000
H 1.0 1.5837920269 3.0971270376 0.0000000000
C 6.0 -0.3480354915 3.8389658175 0.0000000000
H 1.0 -1.4160509168 3.6760824382 0.0000000000
H 1.0 -0.0326046072 4.8730750697 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2292032626 1.3923816452 0.0000000000
C 6.0 -0.2292032626 -1.3923816452 0.0000000000
C 6.0 1.2899810006 0.4849118306 0.0000000000
C 6.0 -1.2899810006 -0.4849118306 0.0000000000
C 6.0 1.0682932958 -0.8790078625 0.0000000000
C 6.0 -1.0682932958 0.8790078625 0.0000000000
H 1.0 2.3057323817 0.8595273677 0.0000000000
H 1.0 -2.3057323817 -0.8595273677 0.0000000000
H 1.0 1.9164797498 -1.5496428676 0.0000000000
H 1.0 -1.9164797498 1.5496428676 0.0000000000
C 6.0 -0.5259432734 -2.8584901656 0.0000000000
C 6.0 0.5259432734 2.8584901656 0.0000000000
H 1.0 -1.5837920269 -3.0971270376 0.0000000000
H 1.0 1.5837920269 3.0971270376 0.0000000000
C 6.0 0.3480354915 -3.8389658175 0.0000000000
C 6.0 -0.3480354915 3.8389658175 0.0000000000
H 1.0 1.4160509168 -3.6760824382 0.0000000000
H 1.0 -1.4160509168 3.6760824382 0.0000000000
H 1.0 0.0326046072 -4.8730750697 0.0000000000
H 1.0 -0.0326046072 4.8730750697 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8222408 * 1.3959767 * 2.4149848 *
2 C 2.8222408 * 0.0000000 2.4149848 * 1.3959767 *
3 C 1.3959767 * 2.4149848 * 0.0000000 2.7562224 *
4 C 2.4149848 * 1.3959767 * 2.7562224 * 0.0000000
5 C 2.4214216 * 1.3953673 * 1.3818185 * 2.3909766 *
6 C 1.3953673 * 2.4214216 * 2.3909766 * 1.3818185 *
7 H 2.1438066 * 3.3907216 1.0826300 * 3.8388373
8 H 3.3907216 2.1438066 * 3.8388373 1.0826300 *
9 H 3.3915203 2.1514383 * 2.1288291 * 3.3786155
10 H 2.1514383 * 3.3915203 3.3786155 2.1288291 *
11 C 4.3174249 1.4958372 * 3.8047231 2.4935171 *
12 C 1.4958372 * 4.3174249 2.4935171 * 3.8047231
13 H 4.8417600 2.1773993 * 4.5923386 2.6286866 *
14 H 2.1773993 * 4.8417600 2.6286866 * 4.5923386
15 C 5.2326970 2.5137579 * 4.4252886 3.7326634
16 C 2.5137579 * 5.2326970 3.7326634 4.4252886
17 H 5.2055677 2.8146315 * 4.1629037 4.1840385
18 H 2.8146315 * 5.2055677 4.1840385 4.1629037
19 H 6.2685404 3.4905258 5.5035460 4.5831440
20 H 3.4905258 6.2685404 4.5831440 5.5035460
C C H H
1 C 2.4214216 * 1.3953673 * 2.1438066 * 3.3907216
2 C 1.3953673 * 2.4214216 * 3.3907216 2.1438066 *
3 C 1.3818185 * 2.3909766 * 1.0826300 * 3.8388373
4 C 2.3909766 * 1.3818185 * 3.8388373 1.0826300 *
5 C 0.0000000 2.7668794 * 2.1339541 * 3.3740819
6 C 2.7668794 * 0.0000000 3.3740819 2.1339541 *
7 H 2.1339541 * 3.3740819 0.0000000 4.9214588
8 H 3.3740819 2.1339541 * 4.9214588 0.0000000
9 H 1.0812824 * 3.8480144 2.4404137 * 4.2782397
10 H 3.8480144 1.0812824 * 4.2782397 2.4404137 *
11 C 2.5416413 * 3.7766434 4.6735470 2.6764718 *
12 C 3.7766434 2.5416413 * 2.6764718 * 4.6735470
13 H 3.4573992 4.0094124 5.5482893 2.3511806 *
14 H 4.0094124 3.4573992 2.3511806 * 5.5482893
15 C 3.0463293 4.9259784 5.0900310 3.9899295
16 C 4.9259784 3.0463293 3.9899295 5.0900310
17 H 2.8186099 * 5.1885271 4.6220439 4.6674033
18 H 5.1885271 2.8186099 * 4.6674033 4.6220439
19 H 4.1261633 5.8564865 6.1668339 4.6450388
20 H 5.8564865 4.1261633 4.6450388 6.1668339
H H C C
1 C 3.3915203 2.1514383 * 4.3174249 1.4958372 *
2 C 2.1514383 * 3.3915203 1.4958372 * 4.3174249
3 C 2.1288291 * 3.3786155 3.8047231 2.4935171 *
4 C 3.3786155 2.1288291 * 2.4935171 * 3.8047231
5 C 1.0812824 * 3.8480144 2.5416413 * 3.7766434
6 C 3.8480144 1.0812824 * 3.7766434 2.5416413 *
7 H 2.4404137 * 4.2782397 4.6735470 2.6764718 *
8 H 4.2782397 2.4404137 * 2.6764718 * 4.6735470
9 H 0.0000000 4.9292140 2.7710127 * 4.6222536
10 H 4.9292140 0.0000000 4.6222536 2.7710127 *
11 C 2.7710127 * 4.6222536 0.0000000 5.8129450
12 C 4.6222536 2.7710127 * 5.8129450 0.0000000
13 H 3.8270889 4.6586642 1.0844314 * 6.3182560
14 H 4.6586642 3.8270889 6.3182560 1.0844314 *
15 C 2.7750706 * 5.8450948 1.3134578 * 6.6998185
16 C 5.8450948 2.7750706 * 6.6998185 1.3134578 *
17 H 2.1845307 * 6.1979001 2.1070830 * 6.5949170
18 H 6.1979001 2.1845307 * 6.5949170 2.1070830 *
19 H 3.8202339 6.7119472 2.0905808 * 7.7472888
20 H 6.7119472 3.8202339 7.7472888 2.0905808 *
H H C C
1 C 4.8417600 2.1773993 * 5.2326970 2.5137579 *
2 C 2.1773993 * 4.8417600 2.5137579 * 5.2326970
3 C 4.5923386 2.6286866 * 4.4252886 3.7326634
4 C 2.6286866 * 4.5923386 3.7326634 4.4252886
5 C 3.4573992 4.0094124 3.0463293 4.9259784
6 C 4.0094124 3.4573992 4.9259784 3.0463293
7 H 5.5482893 2.3511806 * 5.0900310 3.9899295
8 H 2.3511806 * 5.5482893 3.9899295 5.0900310
9 H 3.8270889 4.6586642 2.7750706 * 5.8450948
10 H 4.6586642 3.8270889 5.8450948 2.7750706 *
11 C 1.0844314 * 6.3182560 1.3134578 * 6.6998185
12 C 6.3182560 1.0844314 * 6.6998185 1.3134578 *
13 H 0.0000000 6.9571813 2.0693676 * 7.0453161
14 H 6.9571813 0.0000000 7.0453161 2.0693676 *
15 C 2.0693676 * 7.0453161 0.0000000 7.7094195
16 C 7.0453161 2.0693676 * 7.7094195 0.0000000
17 H 3.0552000 6.7752862 1.0803647 * 7.7193232
18 H 6.7752862 3.0552000 7.7193232 1.0803647 *
19 H 2.4014016 * 8.1197478 1.0811469 * 8.7203522
20 H 8.1197478 2.4014016 * 8.7203522 1.0811469 *
H H H H
1 C 5.2055677 2.8146315 * 6.2685404 3.4905258
2 C 2.8146315 * 5.2055677 3.4905258 6.2685404
3 C 4.1629037 4.1840385 5.5035460 4.5831440
4 C 4.1840385 4.1629037 4.5831440 5.5035460
5 C 2.8186099 * 5.1885271 4.1261633 5.8564865
6 C 5.1885271 2.8186099 * 5.8564865 4.1261633
7 H 4.6220439 4.6674033 6.1668339 4.6450388
8 H 4.6674033 4.6220439 4.6450388 6.1668339
9 H 2.1845307 * 6.1979001 3.8202339 6.7119472
10 H 6.1979001 2.1845307 * 6.7119472 3.8202339
11 C 2.1070830 * 6.5949170 2.0905808 * 7.7472888
12 C 6.5949170 2.1070830 * 7.7472888 2.0905808 *
13 H 3.0552000 6.7752862 2.4014016 * 8.1197478
14 H 6.7752862 3.0552000 8.1197478 2.4014016 *
15 C 1.0803647 * 7.7193232 1.0811469 * 8.7203522
16 C 7.7193232 1.0803647 * 8.7203522 1.0811469 *
17 H 0.0000000 7.8787771 1.8294029 * 8.6710263
18 H 7.8787771 0.0000000 8.6710263 1.8294029 *
19 H 1.8294029 * 8.6710263 0.0000000 9.7463683
20 H 8.6710263 1.8294029 * 9.7463683 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 21.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 21.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 72.14%, TOTAL = 100.77%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17984616E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352610
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 21.9 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 21.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.77%, TOTAL = 100.77%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777952928 -379.777952928 0.000269738 0.000142215
2 1 0 -379.777953561 -0.000000633 0.000116462 0.000033669
3 2 0 -379.777953616 -0.000000055 0.000021917 0.000009840
4 3 0 -379.777953617 -0.000000001 0.000009771 0.000004017
5 4 0 -379.777953617 0.000000000 0.000002080 0.000000657
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.04 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.01 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779536170 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 22.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 21.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 93.32%, TOTAL = 100.75%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 22.2 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 22.0 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.75%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 22.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 22.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.77%, TOTAL = 100.75%
NSERCH= 20 ENERGY= -379.7779536
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000526 0.0001086 0.0000000
2 C 6.0 -0.0000526 -0.0001086 0.0000000
3 C 6.0 0.0002043 0.0000004 0.0000000
4 C 6.0 -0.0002043 -0.0000004 0.0000000
5 C 6.0 -0.0000415 0.0001950 0.0000000
6 C 6.0 0.0000415 -0.0001950 0.0000000
7 H 1.0 0.0000152 0.0001409 0.0000000
8 H 1.0 -0.0000152 -0.0001409 0.0000000
9 H 1.0 -0.0000008 0.0000913 0.0000000
10 H 1.0 0.0000008 -0.0000913 0.0000000
11 C 6.0 0.0001678 0.0000981 0.0000000
12 C 6.0 -0.0001678 -0.0000981 0.0000000
13 H 1.0 -0.0000483 0.0000422 0.0000000
14 H 1.0 0.0000483 -0.0000422 0.0000000
15 C 6.0 -0.0001861 0.0000848 0.0000000
16 C 6.0 0.0001861 -0.0000848 0.0000000
17 H 1.0 -0.0000676 0.0001343 0.0000000
18 H 1.0 0.0000676 -0.0001343 0.0000000
19 H 1.0 0.0000046 -0.0000280 0.0000000
20 H 1.0 -0.0000046 0.0000280 0.0000000
MAXIMUM GRADIENT = 0.0002043 RMS GRADIENT = 0.0000879
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000045610
PREDICTED ENERGY CHANGE WAS -0.0000041227 RATIO= 1.106
GDIIS STEP HAS LENGTH = 0.003824
RADIUS OF STEP TAKEN= 0.00382 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 22.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 22.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.73%
NSERCH= 21
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2292098309 -1.3925438663 0.0000000000
C 6.0 -1.2897328172 -0.4847902814 0.0000000000
C 6.0 -1.0682031616 0.8793024028 0.0000000000
H 1.0 -2.3057623389 -0.8587497659 0.0000000000
H 1.0 -1.9165816723 1.5497932191 0.0000000000
C 6.0 0.5261178330 2.8589839583 0.0000000000
H 1.0 1.5838542515 3.0976910002 0.0000000000
C 6.0 -0.3481409935 3.8393120778 0.0000000000
H 1.0 -1.4162360822 3.6765009856 0.0000000000
H 1.0 -0.0329252501 4.8734889256 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2292098309 1.3925438663 0.0000000000
C 6.0 -0.2292098309 -1.3925438663 0.0000000000
C 6.0 1.2897328172 0.4847902814 0.0000000000
C 6.0 -1.2897328172 -0.4847902814 0.0000000000
C 6.0 1.0682031616 -0.8793024028 0.0000000000
C 6.0 -1.0682031616 0.8793024028 0.0000000000
H 1.0 2.3057623389 0.8587497659 0.0000000000
H 1.0 -2.3057623389 -0.8587497659 0.0000000000
H 1.0 1.9165816723 -1.5497932191 0.0000000000
H 1.0 -1.9165816723 1.5497932191 0.0000000000
C 6.0 -0.5261178330 -2.8589839583 0.0000000000
C 6.0 0.5261178330 2.8589839583 0.0000000000
H 1.0 -1.5838542515 -3.0976910002 0.0000000000
H 1.0 1.5838542515 3.0976910002 0.0000000000
C 6.0 0.3481409935 -3.8393120778 0.0000000000
C 6.0 -0.3481409935 3.8393120778 0.0000000000
H 1.0 1.4162360822 -3.6765009856 0.0000000000
H 1.0 -1.4162360822 3.6765009856 0.0000000000
H 1.0 0.0329252501 -4.8734889256 0.0000000000
H 1.0 -0.0329252501 4.8734889256 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8225631 * 1.3959676 * 2.4148644 *
2 C 2.8225631 * 0.0000000 2.4148644 * 1.3959676 *
3 C 1.3959676 * 2.4148644 * 0.0000000 2.7556722 *
4 C 2.4148644 * 1.3959676 * 2.7556722 * 0.0000000
5 C 2.4218165 * 1.3952409 * 1.3819639 * 2.3907116 *
6 C 1.3952409 * 2.4218165 * 2.3907116 * 1.3819639 *
7 H 2.1440631 * 3.3903402 1.0826642 * 3.8383180
8 H 3.3903402 2.1440631 * 3.8383180 1.0826642 *
9 H 3.3918389 2.1515456 * 2.1289597 * 3.3785624
10 H 2.1515456 * 3.3918389 3.3785624 2.1289597 *
11 C 4.3181024 1.4961955 * 3.8050151 2.4939734 *
12 C 1.4961955 * 4.3181024 2.4939734 * 3.8050151
13 H 4.8424591 2.1777484 * 4.5925673 2.6294025 *
14 H 2.1777484 * 4.8424591 2.6294025 * 4.5925673
15 C 5.2332075 2.5139627 * 4.4254329 3.7330212
16 C 2.5139627 * 5.2332075 3.7330212 4.4254329
17 H 5.2061739 2.8149516 * 4.1632137 4.1844097
18 H 2.8149516 * 5.2061739 4.1844097 4.1632137
19 H 6.2691064 3.4908012 5.5037007 4.5836776
20 H 3.4908012 6.2691064 4.5836776 5.5037007
C C H H
1 C 2.4218165 * 1.3952409 * 2.1440631 * 3.3903402
2 C 1.3952409 * 2.4218165 * 3.3903402 2.1440631 *
3 C 1.3819639 * 2.3907116 * 1.0826642 * 3.8383180
4 C 2.3907116 * 1.3819639 * 3.8383180 1.0826642 *
5 C 0.0000000 2.7671145 * 2.1336303 * 3.3740281
6 C 2.7671145 * 0.0000000 3.3740281 2.1336303 *
7 H 2.1336303 * 3.3740281 0.0000000 4.9209719
8 H 3.3740281 2.1336303 * 4.9209719 0.0000000
9 H 1.0813436 * 3.8483043 2.4397830 * 4.2785196
10 H 3.8483043 1.0813436 * 4.2785196 2.4397830 *
11 C 2.5418494 * 3.7773855 4.6734451 2.6773254 *
12 C 3.7773855 2.5418494 * 2.6773254 * 4.6734451
13 H 3.4575506 4.0102834 5.5482016 2.3524475 *
14 H 4.0102834 3.4575506 2.3524475 * 5.5482016
15 C 3.0463333 4.9265965 5.0896038 3.9908589
16 C 4.9265965 3.0463333 3.9908589 5.0896038
17 H 2.8187669 * 5.1891987 4.6216616 4.6682967
18 H 5.1891987 2.8187669 * 4.6682967 4.6216616
19 H 4.1261758 5.8572256 6.1663886 4.6462447
20 H 5.8572256 4.1261758 4.6462447 6.1663886
H H C C
1 C 3.3918389 2.1515456 * 4.3181024 1.4961955 *
2 C 2.1515456 * 3.3918389 1.4961955 * 4.3181024
3 C 2.1289597 * 3.3785624 3.8050151 2.4939734 *
4 C 3.3785624 2.1289597 * 2.4939734 * 3.8050151
5 C 1.0813436 * 3.8483043 2.5418494 * 3.7773855
6 C 3.8483043 1.0813436 * 3.7773855 2.5418494 *
7 H 2.4397830 * 4.2785196 4.6734451 2.6773254 *
8 H 4.2785196 2.4397830 * 2.6773254 * 4.6734451
9 H 0.0000000 4.9295616 2.7714186 * 4.6228461
10 H 4.9295616 0.0000000 4.6228461 2.7714186 *
11 C 2.7714186 * 4.6228461 0.0000000 5.8139794
12 C 4.6228461 2.7714186 * 5.8139794 0.0000000
13 H 3.8274063 4.6593795 1.0843373 * 6.3193321
14 H 4.6593795 3.8274063 6.3193321 1.0843373 *
15 C 2.7752302 * 5.8456330 1.3135341 * 6.7006601
16 C 5.8456330 2.7752302 * 6.7006601 1.3135341 *
17 H 2.1847727 * 6.1985341 2.1073853 * 6.5958225
18 H 6.1985341 2.1847727 * 6.5958225 2.1073853 *
19 H 3.8203553 6.7126098 2.0906361 * 7.7481853
20 H 6.7126098 3.8203553 7.7481853 2.0906361 *
H H C C
1 C 4.8424591 2.1777484 * 5.2332075 2.5139627 *
2 C 2.1777484 * 4.8424591 2.5139627 * 5.2332075
3 C 4.5925673 2.6294025 * 4.4254329 3.7330212
4 C 2.6294025 * 4.5925673 3.7330212 4.4254329
5 C 3.4575506 4.0102834 3.0463333 4.9265965
6 C 4.0102834 3.4575506 4.9265965 3.0463333
7 H 5.5482016 2.3524475 * 5.0896038 3.9908589
8 H 2.3524475 * 5.5482016 3.9908589 5.0896038
9 H 3.8274063 4.6593795 2.7752302 * 5.8456330
10 H 4.6593795 3.8274063 5.8456330 2.7752302 *
11 C 1.0843373 * 6.3193321 1.3135341 * 6.7006601
12 C 6.3193321 1.0843373 * 6.7006601 1.3135341 *
13 H 0.0000000 6.9582423 2.0694462 * 7.0462046
14 H 6.9582423 0.0000000 7.0462046 2.0694462 *
15 C 2.0694462 * 7.0462046 0.0000000 7.7101282
16 C 7.0462046 2.0694462 * 7.7101282 0.0000000
17 H 3.0554154 6.7762654 1.0804326 * 7.7201342
18 H 6.7762654 3.0554154 7.7201342 1.0804326 *
19 H 2.4015483 * 8.1206582 1.0811488 * 8.7211302
20 H 8.1206582 2.4015483 * 8.7211302 1.0811488 *
H H H H
1 C 5.2061739 2.8149516 * 6.2691064 3.4908012
2 C 2.8149516 * 5.2061739 3.4908012 6.2691064
3 C 4.1632137 4.1844097 5.5037007 4.5836776
4 C 4.1844097 4.1632137 4.5836776 5.5037007
5 C 2.8187669 * 5.1891987 4.1261758 5.8572256
6 C 5.1891987 2.8187669 * 5.8572256 4.1261758
7 H 4.6216616 4.6682967 6.1663886 4.6462447
8 H 4.6682967 4.6216616 4.6462447 6.1663886
9 H 2.1847727 * 6.1985341 3.8203553 6.7126098
10 H 6.1985341 2.1847727 * 6.7126098 3.8203553
11 C 2.1073853 * 6.5958225 2.0906361 * 7.7481853
12 C 6.5958225 2.1073853 * 7.7481853 2.0906361 *
13 H 3.0554154 6.7762654 2.4015483 * 8.1206582
14 H 6.7762654 3.0554154 8.1206582 2.4015483 *
15 C 1.0804326 * 7.7201342 1.0811488 * 8.7211302
16 C 7.7201342 1.0804326 * 8.7211302 1.0811488 *
17 H 0.0000000 7.8796914 1.8292974 * 8.6719315
18 H 7.8796914 0.0000000 8.6719315 1.8292974 *
19 H 1.8292974 * 8.6719315 0.0000000 9.7472003
20 H 8.6719315 1.8292974 * 9.7472003 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.04 , TOTAL = 22.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 22.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 144.57%, TOTAL = 100.79%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17980841E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352568
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.23 , TOTAL = 22.9 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 22.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 96.53%, TOTAL = 100.74%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777954448 -379.777954448 0.000111617 0.000063781
2 1 0 -379.777954573 -0.000000125 0.000052194 0.000016122
3 2 0 -379.777954584 -0.000000011 0.000005046 0.000002505
4 3 0 -379.777954584 0.000000000 0.000002473 0.000001142
5 4 0 -379.777954584 0.000000000 0.000000234 0.000000094
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779545843 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 23.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 22.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 93.44%, TOTAL = 100.73%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 23.2 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 23.0 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.03%, TOTAL = 100.72%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 23.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 23.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.78%, TOTAL = 100.72%
NSERCH= 21 ENERGY= -379.7779546
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0001132 -0.0001392 0.0000000
2 C 6.0 0.0001132 0.0001392 0.0000000
3 C 6.0 0.0000300 0.0001512 0.0000000
4 C 6.0 -0.0000300 -0.0001512 0.0000000
5 C 6.0 -0.0001324 -0.0000092 0.0000000
6 C 6.0 0.0001324 0.0000092 0.0000000
7 H 1.0 0.0000661 0.0000663 0.0000000
8 H 1.0 -0.0000661 -0.0000663 0.0000000
9 H 1.0 0.0000532 0.0000592 0.0000000
10 H 1.0 -0.0000532 -0.0000592 0.0000000
11 C 6.0 -0.0001031 -0.0001029 0.0000000
12 C 6.0 0.0001031 0.0001029 0.0000000
13 H 1.0 0.0000356 0.0000549 0.0000000
14 H 1.0 -0.0000356 -0.0000549 0.0000000
15 C 6.0 -0.0001379 0.0000346 0.0000000
16 C 6.0 0.0001379 -0.0000346 0.0000000
17 H 1.0 0.0000021 0.0000964 0.0000000
18 H 1.0 -0.0000021 -0.0000964 0.0000000
19 H 1.0 0.0000246 -0.0000269 0.0000000
20 H 1.0 -0.0000246 0.0000269 0.0000000
MAXIMUM GRADIENT = 0.0001512 RMS GRADIENT = 0.0000695
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000009673
PREDICTED ENERGY CHANGE WAS -0.0000008221 RATIO= 1.177
GDIIS STEP HAS LENGTH = 0.002836
RADIUS OF STEP TAKEN= 0.00284 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.01 , TOTAL = 23.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 23.5 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 319.39%, TOTAL = 100.75%
NSERCH= 22
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2292871144 -1.3926826877 0.0000000000
C 6.0 -1.2895430108 -0.4845170617 0.0000000000
C 6.0 -1.0682943111 0.8795546654 0.0000000000
H 1.0 -2.3056251737 -0.8581780607 0.0000000000
H 1.0 -1.9165986618 1.5500684684 0.0000000000
C 6.0 0.5260920322 2.8591617173 0.0000000000
H 1.0 1.5838678283 3.0980756073 0.0000000000
C 6.0 -0.3483538682 3.8394868498 0.0000000000
H 1.0 -1.4164386643 3.6769019436 0.0000000000
H 1.0 -0.0330444679 4.8736455235 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2292871144 1.3926826877 0.0000000000
C 6.0 -0.2292871144 -1.3926826877 0.0000000000
C 6.0 1.2895430108 0.4845170617 0.0000000000
C 6.0 -1.2895430108 -0.4845170617 0.0000000000
C 6.0 1.0682943111 -0.8795546654 0.0000000000
C 6.0 -1.0682943111 0.8795546654 0.0000000000
H 1.0 2.3056251737 0.8581780607 0.0000000000
H 1.0 -2.3056251737 -0.8581780607 0.0000000000
H 1.0 1.9165986618 -1.5500684684 0.0000000000
H 1.0 -1.9165986618 1.5500684684 0.0000000000
C 6.0 -0.5260920322 -2.8591617173 0.0000000000
C 6.0 0.5260920322 2.8591617173 0.0000000000
H 1.0 -1.5838678283 -3.0980756073 0.0000000000
H 1.0 1.5838678283 3.0980756073 0.0000000000
C 6.0 0.3483538682 -3.8394868498 0.0000000000
C 6.0 -0.3483538682 3.8394868498 0.0000000000
H 1.0 1.4164386643 -3.6769019436 0.0000000000
H 1.0 -1.4164386643 3.6769019436 0.0000000000
H 1.0 0.0330444679 -4.8736455235 0.0000000000
H 1.0 -0.0330444679 4.8736455235 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8228621 * 1.3960327 * 2.4146892 *
2 C 2.8228621 * 0.0000000 2.4146892 * 1.3960327 *
3 C 1.3960327 * 2.4146892 * 0.0000000 2.7551247 *
4 C 2.4146892 * 1.3960327 * 2.7551247 * 0.0000000
5 C 2.4221882 * 1.3953558 * 1.3818982 * 2.3907011 *
6 C 1.3953558 * 2.4221882 * 2.3907011 * 1.3818982 *
7 H 2.1440324 * 3.3900080 1.0826105 * 3.8377160
8 H 3.3900080 2.1440324 * 3.8377160 1.0826105 *
9 H 3.3921681 2.1516496 * 2.1290226 * 3.3785713
10 H 2.1516496 * 3.3921681 3.3785713 2.1290226 *
11 C 4.3184231 1.4962132 * 3.8048283 2.4943525 *
12 C 1.4962132 * 4.3184231 2.4943525 * 3.8048283
13 H 4.8429785 2.1779013 * 4.5925440 2.6300790 *
14 H 2.1779013 * 4.8429785 2.6300790 * 4.5925440
15 C 5.2335241 2.5140644 * 4.4252510 3.7334339
16 C 2.5140644 * 5.2335241 3.7334339 4.4252510
17 H 5.2067281 2.8153279 * 4.1633533 4.1849323
18 H 2.8153279 * 5.2067281 4.1849323 4.1633533
19 H 6.2694003 3.4908337 5.5035166 4.5840687
20 H 3.4908337 6.2694003 4.5840687 5.5035166
C C H H
1 C 2.4221882 * 1.3953558 * 2.1440324 * 3.3900080
2 C 1.3953558 * 2.4221882 * 3.3900080 2.1440324 *
3 C 1.3818982 * 2.3907011 * 1.0826105 * 3.8377160
4 C 2.3907011 * 1.3818982 * 3.8377160 1.0826105 *
5 C 0.0000000 2.7675759 * 2.1332376 * 3.3739872
6 C 2.7675759 * 0.0000000 3.3739872 2.1332376 *
7 H 2.1332376 * 3.3739872 0.0000000 4.9203159
8 H 3.3739872 2.1332376 * 4.9203159 0.0000000
9 H 1.0812997 * 3.8487212 2.4394657 * 4.2785379
10 H 3.8487212 1.0812997 * 4.2785379 2.4394657 *
11 C 2.5418324 * 3.7778279 4.6730330 2.6778114 *
12 C 3.7778279 2.5418324 * 2.6778114 * 4.6730330
13 H 3.4577159 4.0109050 5.5479815 2.3533114 *
14 H 4.0109050 3.4577159 2.3533114 * 5.5479815
15 C 3.0462293 4.9270929 5.0891027 3.9914668
16 C 4.9270929 3.0462293 3.9914668 5.0891027
17 H 2.8189282 * 5.1899128 4.6214287 4.6689360
18 H 5.1899128 2.8189282 * 4.6689360 4.6214287
19 H 4.1260761 5.8576667 6.1659083 4.6468650
20 H 5.8576667 4.1260761 4.6468650 6.1659083
H H C C
1 C 3.3921681 2.1516496 * 4.3184231 1.4962132 *
2 C 2.1516496 * 3.3921681 1.4962132 * 4.3184231
3 C 2.1290226 * 3.3785713 3.8048283 2.4943525 *
4 C 3.3785713 2.1290226 * 2.4943525 * 3.8048283
5 C 1.0812997 * 3.8487212 2.5418324 * 3.7778279
6 C 3.8487212 1.0812997 * 3.7778279 2.5418324 *
7 H 2.4394657 * 4.2785379 4.6730330 2.6778114 *
8 H 4.2785379 2.4394657 * 2.6778114 * 4.6730330
9 H 0.0000000 4.9299342 2.7713648 * 4.6232910
10 H 4.9299342 0.0000000 4.6232910 2.7713648 *
11 C 2.7713648 * 4.6232910 0.0000000 5.8143198
12 C 4.6232910 2.7713648 * 5.8143198 0.0000000
13 H 3.8274785 4.6600379 1.0844213 * 6.3198582
14 H 4.6600379 3.8274785 6.3198582 1.0844213 *
15 C 2.7750366 * 5.8461369 1.3136563 * 6.7010062
16 C 5.8461369 2.7750366 * 6.7010062 1.3136563 *
17 H 2.1848525 * 6.1992223 2.1076348 * 6.5964267
18 H 6.1992223 2.1848525 * 6.5964267 2.1076348 *
19 H 3.8202017 6.7130626 2.0906407 * 7.7485098
20 H 6.7130626 3.8202017 7.7485098 2.0906407 *
H H C C
1 C 4.8429785 2.1779013 * 5.2335241 2.5140644 *
2 C 2.1779013 * 4.8429785 2.5140644 * 5.2335241
3 C 4.5925440 2.6300790 * 4.4252510 3.7334339
4 C 2.6300790 * 4.5925440 3.7334339 4.4252510
5 C 3.4577159 4.0109050 3.0462293 4.9270929
6 C 4.0109050 3.4577159 4.9270929 3.0462293
7 H 5.5479815 2.3533114 * 5.0891027 3.9914668
8 H 2.3533114 * 5.5479815 3.9914668 5.0891027
9 H 3.8274785 4.6600379 2.7750366 * 5.8461369
10 H 4.6600379 3.8274785 5.8461369 2.7750366 *
11 C 1.0844213 * 6.3198582 1.3136563 * 6.7010062
12 C 6.3198582 1.0844213 * 6.7010062 1.3136563 *
13 H 0.0000000 6.9589395 2.0695824 * 7.0467203
14 H 6.9589395 0.0000000 7.0467203 2.0695824 *
15 C 2.0695824 * 7.0467203 0.0000000 7.7105148
16 C 7.0467203 2.0695824 * 7.7105148 0.0000000
17 H 3.0556307 6.7770461 1.0803883 * 7.7207897
18 H 6.7770461 3.0556307 7.7207897 1.0803883 *
19 H 2.4014691 * 8.1211693 1.0811587 * 8.7214758
20 H 8.1211693 2.4014691 * 8.7214758 1.0811587 *
H H H H
1 C 5.2067281 2.8153279 * 6.2694003 3.4908337
2 C 2.8153279 * 5.2067281 3.4908337 6.2694003
3 C 4.1633533 4.1849323 5.5035166 4.5840687
4 C 4.1849323 4.1633533 4.5840687 5.5035166
5 C 2.8189282 * 5.1899128 4.1260761 5.8576667
6 C 5.1899128 2.8189282 * 5.8576667 4.1260761
7 H 4.6214287 4.6689360 6.1659083 4.6468650
8 H 4.6689360 4.6214287 4.6468650 6.1659083
9 H 2.1848525 * 6.1992223 3.8202017 6.7130626
10 H 6.1992223 2.1848525 * 6.7130626 3.8202017
11 C 2.1076348 * 6.5964267 2.0906407 * 7.7485098
12 C 6.5964267 2.1076348 * 7.7485098 2.0906407 *
13 H 3.0556307 6.7770461 2.4014691 * 8.1211693
14 H 6.7770461 3.0556307 8.1211693 2.4014691 *
15 C 1.0803883 * 7.7207897 1.0811587 * 8.7214758
16 C 7.7207897 1.0803883 * 8.7214758 1.0811587 *
17 H 0.0000000 7.8805854 1.8292006 * 8.6725350
18 H 7.8805854 0.0000000 8.6725350 1.8292006 *
19 H 1.8292006 * 8.6725350 0.0000000 9.7475151
20 H 8.6725350 1.8292006 * 9.7475151 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.02 , TOTAL = 23.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 23.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 72.12%, TOTAL = 100.72%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17974242E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352544
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 24.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 23.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.70%, TOTAL = 100.72%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777954957 -379.777954957 0.000092011 0.000045742
2 1 0 -379.777955025 -0.000000069 0.000032564 0.000011771
3 2 0 -379.777955031 -0.000000006 0.000007243 0.000002958
4 3 0 -379.777955031 0.000000000 0.000001810 0.000001056
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.01 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779550311 AFTER 4 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.04 , TOTAL = 24.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 23.9 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 91.34%, TOTAL = 100.70%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 24.2 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 24.0 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.18%, TOTAL = 100.70%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 24.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 24.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.75%, TOTAL = 100.70%
NSERCH= 22 ENERGY= -379.7779550
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000169 -0.0000282 0.0000000
2 C 6.0 -0.0000169 0.0000282 0.0000000
3 C 6.0 -0.0000777 -0.0000014 0.0000000
4 C 6.0 0.0000777 0.0000014 0.0000000
5 C 6.0 0.0001562 0.0000151 0.0000000
6 C 6.0 -0.0001562 -0.0000151 0.0000000
7 H 1.0 0.0000207 0.0000075 0.0000000
8 H 1.0 -0.0000207 -0.0000075 0.0000000
9 H 1.0 0.0000141 0.0000611 0.0000000
10 H 1.0 -0.0000141 -0.0000611 0.0000000
11 C 6.0 -0.0001401 -0.0000045 0.0000000
12 C 6.0 0.0001401 0.0000045 0.0000000
13 H 1.0 -0.0000352 0.0000356 0.0000000
14 H 1.0 0.0000352 -0.0000356 0.0000000
15 C 6.0 0.0000553 -0.0000519 0.0000000
16 C 6.0 -0.0000553 0.0000519 0.0000000
17 H 1.0 -0.0000308 0.0000558 0.0000000
18 H 1.0 0.0000308 -0.0000558 0.0000000
19 H 1.0 0.0000220 -0.0000316 0.0000000
20 H 1.0 -0.0000220 0.0000316 0.0000000
MAXIMUM GRADIENT = 0.0001562 RMS GRADIENT = 0.0000482
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000004468
PREDICTED ENERGY CHANGE WAS -0.0000003841 RATIO= 1.163
GDIIS STEP HAS LENGTH = 0.001380
RADIUS OF STEP TAKEN= 0.00138 CURRENT TRUST RADIUS= 0.50000
CPU TIME: STEP = 0.00 , TOTAL = 24.7 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 24.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.68%
NSERCH= 23
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2292900177 -1.3927230046 0.0000000000
C 6.0 -1.2894774873 -0.4844659684 0.0000000000
C 6.0 -1.0682211655 0.8796321075 0.0000000000
H 1.0 -2.3055115089 -0.8581543848 0.0000000000
H 1.0 -1.9165853260 1.5501898254 0.0000000000
C 6.0 0.5259633598 2.8591824343 0.0000000000
H 1.0 1.5837223730 3.0981864095 0.0000000000
C 6.0 -0.3484187525 3.8395416074 0.0000000000
H 1.0 -1.4165482879 3.6772535997 0.0000000000
H 1.0 -0.0328883188 4.8736185925 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2292900177 1.3927230046 0.0000000000
C 6.0 -0.2292900177 -1.3927230046 0.0000000000
C 6.0 1.2894774873 0.4844659684 0.0000000000
C 6.0 -1.2894774873 -0.4844659684 0.0000000000
C 6.0 1.0682211655 -0.8796321075 0.0000000000
C 6.0 -1.0682211655 0.8796321075 0.0000000000
H 1.0 2.3055115089 0.8581543848 0.0000000000
H 1.0 -2.3055115089 -0.8581543848 0.0000000000
H 1.0 1.9165853260 -1.5501898254 0.0000000000
H 1.0 -1.9165853260 1.5501898254 0.0000000000
C 6.0 -0.5259633598 -2.8591824343 0.0000000000
C 6.0 0.5259633598 2.8591824343 0.0000000000
H 1.0 -1.5837223730 -3.0981864095 0.0000000000
H 1.0 1.5837223730 3.0981864095 0.0000000000
C 6.0 0.3484187525 -3.8395416074 0.0000000000
C 6.0 -0.3484187525 3.8395416074 0.0000000000
H 1.0 1.4165482879 -3.6772535997 0.0000000000
H 1.0 -1.4165482879 3.6772535997 0.0000000000
H 1.0 0.0328883188 -4.8736185925 0.0000000000
H 1.0 -0.0328883188 4.8736185925 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8229426 * 1.3960402 * 2.4146414 *
2 C 2.8229426 * 0.0000000 2.4146414 * 1.3960402 *
3 C 1.3960402 * 2.4146414 * 0.0000000 2.7549660 *
4 C 2.4146414 * 1.3960402 * 2.7549660 * 0.0000000
5 C 2.4222723 * 1.3952769 * 1.3819254 * 2.3905855 *
6 C 1.3952769 * 2.4222723 * 2.3905855 * 1.3819254 *
7 H 2.1439355 * 3.3899363 1.0825748 * 3.8375220
8 H 3.3899363 2.1439355 * 3.8375220 1.0825748 *
9 H 3.3923003 2.1516451 * 2.1291051 * 3.3785509
10 H 2.1516451 * 3.3923003 3.3785509 2.1291051 *
11 C 4.3184612 1.4961679 * 3.8047089 2.4944402 *
12 C 1.4961679 * 4.3184612 2.4944402 * 3.8047089
13 H 4.8430653 2.1778642 * 4.5924585 2.6302309 *
14 H 2.1778642 * 4.8430653 2.6302309 * 4.5924585
15 C 5.2336206 2.5140940 * 4.4252269 3.7335287
16 C 2.5140940 * 5.2336206 3.7335287 4.4252269
17 H 5.2071340 2.8156462 * 4.1636591 4.1852680
18 H 2.8156462 * 5.2071340 4.1852680 4.1636591
19 H 6.2694187 3.4907552 5.5034613 4.5840279
20 H 3.4907552 6.2694187 4.5840279 5.5034613
C C H H
1 C 2.4222723 * 1.3952769 * 2.1439355 * 3.3899363
2 C 1.3952769 * 2.4222723 * 3.3899363 2.1439355 *
3 C 1.3819254 * 2.3905855 * 1.0825748 * 3.8375220
4 C 2.3905855 * 1.3819254 * 3.8375220 1.0825748 *
5 C 0.0000000 2.7675615 * 2.1332579 * 3.3738010
6 C 2.7675615 * 0.0000000 3.3738010 2.1332579 *
7 H 2.1332579 * 3.3738010 0.0000000 4.9200863
8 H 3.3738010 2.1332579 * 4.9200863 0.0000000
9 H 1.0813738 * 3.8487796 2.4395461 * 4.2784360
10 H 3.8487796 1.0813738 * 4.2784360 2.4395461 *
11 C 2.5416616 * 3.7779330 4.6728838 2.6778545 *
12 C 3.7779330 2.5416616 * 2.6778545 * 4.6728838
13 H 3.4575696 4.0110824 5.5478620 2.3534492 *
14 H 4.0110824 3.4575696 2.3534492 * 5.5478620
15 C 3.0461746 4.9272172 5.0890628 3.9914929
16 C 4.9272172 3.0461746 3.9914929 5.0890628
17 H 2.8192229 * 5.1903070 4.6217076 4.6691594
18 H 5.1903070 2.8192229 * 4.6691594 4.6217076
19 H 4.1259959 5.8576732 6.1658769 4.6467264
20 H 5.8576732 4.1259959 4.6467264 6.1658769
H H C C
1 C 3.3923003 2.1516451 * 4.3184612 1.4961679 *
2 C 2.1516451 * 3.3923003 1.4961679 * 4.3184612
3 C 2.1291051 * 3.3785509 3.8047089 2.4944402 *
4 C 3.3785509 2.1291051 * 2.4944402 * 3.8047089
5 C 1.0813738 * 3.8487796 2.5416616 * 3.7779330
6 C 3.8487796 1.0813738 * 3.7779330 2.5416616 *
7 H 2.4395461 * 4.2784360 4.6728838 2.6778545 *
8 H 4.2784360 2.4395461 * 2.6778545 * 4.6728838
9 H 0.0000000 4.9300660 2.7711921 * 4.6234612
10 H 4.9300660 0.0000000 4.6234612 2.7711921 *
11 C 2.7711921 * 4.6234612 0.0000000 5.8143139
12 C 4.6234612 2.7711921 * 5.8143139 0.0000000
13 H 3.8273290 4.6602789 1.0844247 * 6.3198906
14 H 4.6602789 3.8273290 6.3198906 1.0844247 *
15 C 2.7749375 * 5.8463192 1.3136393 * 6.7010765
16 C 5.8463192 2.7749375 * 6.7010765 1.3136393 *
17 H 2.1850486 * 6.1996729 2.1077457 * 6.5968278
18 H 6.1996729 2.1850486 * 6.5968278 2.1077457 *
19 H 3.8201431 6.7131038 2.0905187 * 7.7485053
20 H 6.7131038 3.8201431 7.7485053 2.0905187 *
H H C C
1 C 4.8430653 2.1778642 * 5.2336206 2.5140940 *
2 C 2.1778642 * 4.8430653 2.5140940 * 5.2336206
3 C 4.5924585 2.6302309 * 4.4252269 3.7335287
4 C 2.6302309 * 4.5924585 3.7335287 4.4252269
5 C 3.4575696 4.0110824 3.0461746 4.9272172
6 C 4.0110824 3.4575696 4.9272172 3.0461746
7 H 5.5478620 2.3534492 * 5.0890628 3.9914929
8 H 2.3534492 * 5.5478620 3.9914929 5.0890628
9 H 3.8273290 4.6602789 2.7749375 * 5.8463192
10 H 4.6602789 3.8273290 5.8463192 2.7749375 *
11 C 1.0844247 * 6.3198906 1.3136393 * 6.7010765
12 C 6.3198906 1.0844247 * 6.7010765 1.3136393 *
13 H 0.0000000 6.9590044 2.0694871 * 7.0468465
14 H 6.9590044 0.0000000 7.0468465 2.0694871 *
15 C 2.0694871 * 7.0468465 0.0000000 7.7106356
16 C 7.0468465 2.0694871 * 7.7106356 0.0000000
17 H 3.0556412 6.7775021 1.0803879 * 7.7212252
18 H 6.7775021 3.0556412 7.7212252 1.0803879 *
19 H 2.4011642 * 8.1212537 1.0811451 * 8.7214996
20 H 8.1212537 2.4011642 * 8.7214996 1.0811451 *
H H H H
1 C 5.2071340 2.8156462 * 6.2694187 3.4907552
2 C 2.8156462 * 5.2071340 3.4907552 6.2694187
3 C 4.1636591 4.1852680 5.5034613 4.5840279
4 C 4.1852680 4.1636591 4.5840279 5.5034613
5 C 2.8192229 * 5.1903070 4.1259959 5.8576732
6 C 5.1903070 2.8192229 * 5.8576732 4.1259959
7 H 4.6217076 4.6691594 6.1658769 4.6467264
8 H 4.6691594 4.6217076 4.6467264 6.1658769
9 H 2.1850486 * 6.1996729 3.8201431 6.7131038
10 H 6.1996729 2.1850486 * 6.7131038 3.8201431
11 C 2.1077457 * 6.5968278 2.0905187 * 7.7485053
12 C 6.5968278 2.1077457 * 7.7485053 2.0905187 *
13 H 3.0556412 6.7775021 2.4011642 * 8.1212537
14 H 6.7775021 3.0556412 8.1212537 2.4011642 *
15 C 1.0803879 * 7.7212252 1.0811451 * 8.7214996
16 C 7.7212252 1.0803879 * 8.7214996 1.0811451 *
17 H 0.0000000 7.8813205 1.8291539 * 8.6728474
18 H 7.8813205 0.0000000 8.6728474 1.8291539 *
19 H 1.8291539 * 8.6728474 0.0000000 9.7474591
20 H 8.6728474 1.8291539 * 9.7474591 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.03 , TOTAL = 24.8 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 24.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 108.53%, TOTAL = 100.69%
CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17976579E+00
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352536
71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.24 , TOTAL = 25.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 24.8 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.82%, TOTAL = 100.69%
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -379.777955193 -379.777955193 0.000078093 0.000024097
2 1 0 -379.777955212 -0.000000020 0.000033495 0.000007304
3 2 0 -379.777955214 -0.000000002 0.000003271 0.000001187
4 3 0 -379.777955214 0.000000000 0.000000791 0.000000413
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -379.7779552139 AFTER 4 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.04 , TOTAL = 25.0 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.04 , TOTAL = 24.9 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 91.62%, TOTAL = 100.68%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.19 , TOTAL = 25.2 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.19 , TOTAL = 25.1 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 99.95%, TOTAL = 100.67%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.52 , TOTAL = 25.8 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.52 , TOTAL = 25.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 100.68%, TOTAL = 100.67%
NSERCH= 23 ENERGY= -379.7779552
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000150 -0.0000011 0.0000000
2 C 6.0 0.0000150 0.0000011 0.0000000
3 C 6.0 -0.0000733 -0.0000064 0.0000000
4 C 6.0 0.0000733 0.0000064 0.0000000
5 C 6.0 0.0000184 -0.0000164 0.0000000
6 C 6.0 -0.0000184 0.0000164 0.0000000
7 H 1.0 -0.0000174 0.0000081 0.0000000
8 H 1.0 0.0000174 -0.0000081 0.0000000
9 H 1.0 0.0000652 0.0000148 0.0000000
10 H 1.0 -0.0000652 -0.0000148 0.0000000
11 C 6.0 -0.0000845 -0.0000015 0.0000000
12 C 6.0 0.0000845 0.0000015 0.0000000
13 H 1.0 -0.0000349 0.0000294 0.0000000
14 H 1.0 0.0000349 -0.0000294 0.0000000
15 C 6.0 0.0000404 -0.0000262 0.0000000
16 C 6.0 -0.0000404 0.0000262 0.0000000
17 H 1.0 -0.0000282 0.0000360 0.0000000
18 H 1.0 0.0000282 -0.0000360 0.0000000
19 H 1.0 0.0000191 -0.0000149 0.0000000
20 H 1.0 -0.0000191 0.0000149 0.0000000
MAXIMUM GRADIENT = 0.0000845 RMS GRADIENT = 0.0000290
***** EQUILIBRIUM GEOMETRY LOCATED *****
divinylbenzene
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.2292900177 -1.3927230046 0.0000000000
C 6.0 -1.2894774873 -0.4844659684 0.0000000000
C 6.0 -1.0682211655 0.8796321075 0.0000000000
H 1.0 -2.3055115089 -0.8581543848 0.0000000000
H 1.0 -1.9165853260 1.5501898254 0.0000000000
C 6.0 0.5259633598 2.8591824343 0.0000000000
H 1.0 1.5837223730 3.0981864095 0.0000000000
C 6.0 -0.3484187525 3.8395416074 0.0000000000
H 1.0 -1.4165482879 3.6772535997 0.0000000000
H 1.0 -0.0328883188 4.8736185925 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.2292900177 1.3927230046 0.0000000000
C 6.0 -0.2292900177 -1.3927230046 0.0000000000
C 6.0 1.2894774873 0.4844659684 0.0000000000
C 6.0 -1.2894774873 -0.4844659684 0.0000000000
C 6.0 1.0682211655 -0.8796321075 0.0000000000
C 6.0 -1.0682211655 0.8796321075 0.0000000000
H 1.0 2.3055115089 0.8581543848 0.0000000000
H 1.0 -2.3055115089 -0.8581543848 0.0000000000
H 1.0 1.9165853260 -1.5501898254 0.0000000000
H 1.0 -1.9165853260 1.5501898254 0.0000000000
C 6.0 -0.5259633598 -2.8591824343 0.0000000000
C 6.0 0.5259633598 2.8591824343 0.0000000000
H 1.0 -1.5837223730 -3.0981864095 0.0000000000
H 1.0 1.5837223730 3.0981864095 0.0000000000
C 6.0 0.3484187525 -3.8395416074 0.0000000000
C 6.0 -0.3484187525 3.8395416074 0.0000000000
H 1.0 1.4165482879 -3.6772535997 0.0000000000
H 1.0 -1.4165482879 3.6772535997 0.0000000000
H 1.0 0.0328883188 -4.8736185925 0.0000000000
H 1.0 -0.0328883188 4.8736185925 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 2.8229426 * 1.3960402 * 2.4146414 *
2 C 2.8229426 * 0.0000000 2.4146414 * 1.3960402 *
3 C 1.3960402 * 2.4146414 * 0.0000000 2.7549660 *
4 C 2.4146414 * 1.3960402 * 2.7549660 * 0.0000000
5 C 2.4222723 * 1.3952769 * 1.3819254 * 2.3905855 *
6 C 1.3952769 * 2.4222723 * 2.3905855 * 1.3819254 *
7 H 2.1439355 * 3.3899363 1.0825748 * 3.8375220
8 H 3.3899363 2.1439355 * 3.8375220 1.0825748 *
9 H 3.3923003 2.1516451 * 2.1291051 * 3.3785509
10 H 2.1516451 * 3.3923003 3.3785509 2.1291051 *
11 C 4.3184612 1.4961679 * 3.8047089 2.4944402 *
12 C 1.4961679 * 4.3184612 2.4944402 * 3.8047089
13 H 4.8430653 2.1778642 * 4.5924585 2.6302309 *
14 H 2.1778642 * 4.8430653 2.6302309 * 4.5924585
15 C 5.2336206 2.5140940 * 4.4252269 3.7335287
16 C 2.5140940 * 5.2336206 3.7335287 4.4252269
17 H 5.2071340 2.8156462 * 4.1636591 4.1852680
18 H 2.8156462 * 5.2071340 4.1852680 4.1636591
19 H 6.2694187 3.4907552 5.5034613 4.5840279
20 H 3.4907552 6.2694187 4.5840279 5.5034613
C C H H
1 C 2.4222723 * 1.3952769 * 2.1439355 * 3.3899363
2 C 1.3952769 * 2.4222723 * 3.3899363 2.1439355 *
3 C 1.3819254 * 2.3905855 * 1.0825748 * 3.8375220
4 C 2.3905855 * 1.3819254 * 3.8375220 1.0825748 *
5 C 0.0000000 2.7675615 * 2.1332579 * 3.3738010
6 C 2.7675615 * 0.0000000 3.3738010 2.1332579 *
7 H 2.1332579 * 3.3738010 0.0000000 4.9200863
8 H 3.3738010 2.1332579 * 4.9200863 0.0000000
9 H 1.0813738 * 3.8487796 2.4395461 * 4.2784360
10 H 3.8487796 1.0813738 * 4.2784360 2.4395461 *
11 C 2.5416616 * 3.7779330 4.6728838 2.6778545 *
12 C 3.7779330 2.5416616 * 2.6778545 * 4.6728838
13 H 3.4575696 4.0110824 5.5478620 2.3534492 *
14 H 4.0110824 3.4575696 2.3534492 * 5.5478620
15 C 3.0461746 4.9272172 5.0890628 3.9914929
16 C 4.9272172 3.0461746 3.9914929 5.0890628
17 H 2.8192229 * 5.1903070 4.6217076 4.6691594
18 H 5.1903070 2.8192229 * 4.6691594 4.6217076
19 H 4.1259959 5.8576732 6.1658769 4.6467264
20 H 5.8576732 4.1259959 4.6467264 6.1658769
H H C C
1 C 3.3923003 2.1516451 * 4.3184612 1.4961679 *
2 C 2.1516451 * 3.3923003 1.4961679 * 4.3184612
3 C 2.1291051 * 3.3785509 3.8047089 2.4944402 *
4 C 3.3785509 2.1291051 * 2.4944402 * 3.8047089
5 C 1.0813738 * 3.8487796 2.5416616 * 3.7779330
6 C 3.8487796 1.0813738 * 3.7779330 2.5416616 *
7 H 2.4395461 * 4.2784360 4.6728838 2.6778545 *
8 H 4.2784360 2.4395461 * 2.6778545 * 4.6728838
9 H 0.0000000 4.9300660 2.7711921 * 4.6234612
10 H 4.9300660 0.0000000 4.6234612 2.7711921 *
11 C 2.7711921 * 4.6234612 0.0000000 5.8143139
12 C 4.6234612 2.7711921 * 5.8143139 0.0000000
13 H 3.8273290 4.6602789 1.0844247 * 6.3198906
14 H 4.6602789 3.8273290 6.3198906 1.0844247 *
15 C 2.7749375 * 5.8463192 1.3136393 * 6.7010765
16 C 5.8463192 2.7749375 * 6.7010765 1.3136393 *
17 H 2.1850486 * 6.1996729 2.1077457 * 6.5968278
18 H 6.1996729 2.1850486 * 6.5968278 2.1077457 *
19 H 3.8201431 6.7131038 2.0905187 * 7.7485053
20 H 6.7131038 3.8201431 7.7485053 2.0905187 *
H H C C
1 C 4.8430653 2.1778642 * 5.2336206 2.5140940 *
2 C 2.1778642 * 4.8430653 2.5140940 * 5.2336206
3 C 4.5924585 2.6302309 * 4.4252269 3.7335287
4 C 2.6302309 * 4.5924585 3.7335287 4.4252269
5 C 3.4575696 4.0110824 3.0461746 4.9272172
6 C 4.0110824 3.4575696 4.9272172 3.0461746
7 H 5.5478620 2.3534492 * 5.0890628 3.9914929
8 H 2.3534492 * 5.5478620 3.9914929 5.0890628
9 H 3.8273290 4.6602789 2.7749375 * 5.8463192
10 H 4.6602789 3.8273290 5.8463192 2.7749375 *
11 C 1.0844247 * 6.3198906 1.3136393 * 6.7010765
12 C 6.3198906 1.0844247 * 6.7010765 1.3136393 *
13 H 0.0000000 6.9590044 2.0694871 * 7.0468465
14 H 6.9590044 0.0000000 7.0468465 2.0694871 *
15 C 2.0694871 * 7.0468465 0.0000000 7.7106356
16 C 7.0468465 2.0694871 * 7.7106356 0.0000000
17 H 3.0556412 6.7775021 1.0803879 * 7.7212252
18 H 6.7775021 3.0556412 7.7212252 1.0803879 *
19 H 2.4011642 * 8.1212537 1.0811451 * 8.7214996
20 H 8.1212537 2.4011642 * 8.7214996 1.0811451 *
H H H H
1 C 5.2071340 2.8156462 * 6.2694187 3.4907552
2 C 2.8156462 * 5.2071340 3.4907552 6.2694187
3 C 4.1636591 4.1852680 5.5034613 4.5840279
4 C 4.1852680 4.1636591 4.5840279 5.5034613
5 C 2.8192229 * 5.1903070 4.1259959 5.8576732
6 C 5.1903070 2.8192229 * 5.8576732 4.1259959
7 H 4.6217076 4.6691594 6.1658769 4.6467264
8 H 4.6691594 4.6217076 4.6467264 6.1658769
9 H 2.1850486 * 6.1996729 3.8201431 6.7131038
10 H 6.1996729 2.1850486 * 6.7131038 3.8201431
11 C 2.1077457 * 6.5968278 2.0905187 * 7.7485053
12 C 6.5968278 2.1077457 * 7.7485053 2.0905187 *
13 H 3.0556412 6.7775021 2.4011642 * 8.1212537
14 H 6.7775021 3.0556412 8.1212537 2.4011642 *
15 C 1.0803879 * 7.7212252 1.0811451 * 8.7214996
16 C 7.7212252 1.0803879 * 8.7214996 1.0811451 *
17 H 0.0000000 7.8813205 1.8291539 * 8.6728474
18 H 7.8813205 0.0000000 8.6728474 1.8291539 *
19 H 1.8291539 * 8.6728474 0.0000000 9.7474591
20 H 8.6728474 1.8291539 * 9.7474591 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 452.1247572271
ELECTRONIC ENERGY = -831.9027124409
TOTAL ENERGY = -379.7779552139
------------------
MOLECULAR ORBITALS
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28 C 6 X -0.099287 0.113487 -0.257181 -0.035588 -0.185701
29 C 6 Y -0.106940 -0.178229 -0.053097 0.132487 0.226918
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.092237 -0.234573 0.043986 -0.006359 -0.255845
32 H 8 S -0.092237 0.234573 -0.043986 -0.006359 0.255845
33 H 9 S -0.057803 0.235041 -0.140298 0.112718 -0.220702
34 H 10 S 0.057803 -0.235041 0.140298 0.112718 0.220702
35 C 11 S -0.017265 -0.012234 0.003484 0.025859 0.001640
36 C 11 S 0.052781 0.030429 -0.019215 -0.071850 -0.002594
37 C 11 X 0.216291 0.033284 0.034814 -0.253461 0.013065
38 C 11 Y 0.091451 -0.132860 -0.174345 0.085888 0.063464
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.017265 0.012234 -0.003484 0.025859 -0.001640
41 C 12 S -0.052781 -0.030429 0.019215 -0.071850 0.002594
42 C 12 X 0.216291 0.033284 0.034814 0.253461 0.013065
43 C 12 Y 0.091451 -0.132860 -0.174345 -0.085888 0.063464
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.156541 0.024706 -0.009466 0.153489 -0.012989
46 H 14 S 0.156541 -0.024706 0.009466 0.153489 0.012989
47 C 15 S 0.008661 0.010349 -0.001434 0.003771 -0.003617
48 C 15 S -0.032901 -0.044193 -0.006361 0.003336 0.015183
49 C 15 X 0.082033 -0.087381 -0.247018 0.017517 0.076372
50 C 15 Y 0.215209 0.119115 -0.044917 -0.337850 0.004785
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.008661 -0.010349 0.001434 0.003771 0.003617
53 C 16 S 0.032901 0.044193 0.006361 0.003336 -0.015183
54 C 16 X 0.082033 -0.087381 -0.247018 -0.017517 0.076372
55 C 16 Y 0.215209 0.119115 -0.044917 0.337850 0.004785
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.069455 -0.058656 -0.215163 -0.019762 0.058943
58 H 18 S -0.069455 0.058656 0.215163 -0.019762 -0.058943
59 H 19 S -0.187584 -0.090770 0.095487 0.264516 -0.016611
60 H 20 S 0.187584 0.090770 -0.095487 0.264516 0.016611
26 27 28 29 30
-0.5074 -0.4981 -0.4773 -0.4487 -0.4259
BU AG AU BU AG
1 C 1 S 0.002984 -0.024318 0.000000 0.011888 -0.000052
2 C 1 S -0.011470 0.085723 0.000000 -0.052307 0.006638
3 C 1 X 0.172215 -0.080003 0.000000 -0.086940 -0.255153
4 C 1 Y -0.171330 -0.011911 0.000000 -0.249212 0.196426
5 C 1 Z 0.000000 0.000000 0.328884 0.000000 0.000000
6 C 2 S -0.002984 -0.024318 0.000000 -0.011888 -0.000052
7 C 2 S 0.011470 0.085723 0.000000 0.052307 0.006638
8 C 2 X 0.172215 0.080003 0.000000 -0.086940 0.255153
9 C 2 Y -0.171330 0.011911 0.000000 -0.249212 -0.196426
10 C 2 Z 0.000000 0.000000 0.328884 0.000000 0.000000
11 C 3 S -0.016618 -0.004437 0.000000 -0.008863 0.007121
12 C 3 S 0.058911 0.023063 0.000000 0.027914 -0.020223
13 C 3 X -0.095408 0.123958 0.000000 -0.067709 0.228156
14 C 3 Y 0.226985 0.143314 0.000000 -0.030488 -0.217137
15 C 3 Z 0.000000 0.000000 0.302015 0.000000 0.000000
16 C 4 S 0.016618 -0.004437 0.000000 0.008863 0.007121
17 C 4 S -0.058911 0.023063 0.000000 -0.027914 -0.020223
18 C 4 X -0.095408 -0.123958 0.000000 -0.067709 -0.228156
19 C 4 Y 0.226985 -0.143314 0.000000 -0.030488 0.217137
20 C 4 Z 0.000000 0.000000 0.302015 0.000000 0.000000
21 C 5 S 0.006985 0.007315 0.000000 0.014505 -0.010509
22 C 5 S -0.019551 -0.024348 0.000000 -0.049225 0.028636
23 C 5 X -0.071719 -0.061302 0.000000 0.133401 -0.211591
24 C 5 Y -0.191898 -0.146215 0.000000 0.009612 0.162286
25 C 5 Z 0.000000 0.000000 0.301201 0.000000 0.000000
26 C 6 S -0.006985 0.007315 0.000000 -0.014505 -0.010509
27 C 6 S 0.019551 -0.024348 0.000000 0.049225 0.028636
28 C 6 X -0.071719 0.061302 0.000000 0.133401 0.211591
29 C 6 Y -0.191898 0.146215 0.000000 0.009612 -0.162286
30 C 6 Z 0.000000 0.000000 0.301201 0.000000 0.000000
31 H 7 S 0.011502 0.156785 0.000000 -0.044737 0.144324
32 H 8 S -0.011502 0.156785 0.000000 0.044737 0.144324
33 H 9 S 0.044126 0.005593 0.000000 0.050345 -0.283943
34 H 10 S -0.044126 0.005593 0.000000 -0.050345 -0.283943
35 C 11 S 0.000767 0.017029 0.000000 -0.003079 -0.011729
36 C 11 S 0.016149 -0.071520 0.000000 0.010577 0.053777
37 C 11 X -0.209979 0.205320 0.000000 0.212289 -0.020200
38 C 11 Y 0.186511 -0.087082 0.000000 0.184300 0.164366
39 C 11 Z 0.000000 0.000000 0.159128 0.000000 0.000000
40 C 12 S -0.000767 0.017029 0.000000 0.003079 -0.011729
41 C 12 S -0.016149 -0.071520 0.000000 -0.010577 0.053777
42 C 12 X -0.209979 -0.205320 0.000000 0.212289 0.020200
43 C 12 Y 0.186511 0.087082 0.000000 0.184300 -0.164366
44 C 12 Z 0.000000 0.000000 0.159128 0.000000 0.000000
45 H 13 S 0.155326 -0.201256 0.000000 -0.255087 0.017611
46 H 14 S -0.155326 -0.201256 0.000000 0.255087 0.017611
47 C 15 S 0.019411 -0.010510 0.000000 -0.002385 0.009158
48 C 15 S -0.050123 0.026091 0.000000 0.011754 -0.025370
49 C 15 X 0.129041 -0.296033 0.000000 -0.195254 0.062088
50 C 15 Y -0.237821 -0.050916 0.000000 -0.148646 -0.107086
51 C 15 Z 0.000000 0.000000 0.096500 0.000000 0.000000
52 C 16 S -0.019411 -0.010510 0.000000 0.002385 0.009158
53 C 16 S 0.050123 0.026091 0.000000 -0.011754 -0.025370
54 C 16 X 0.129041 0.296033 0.000000 -0.195254 -0.062088
55 C 16 Y -0.237821 0.050916 0.000000 -0.148646 0.107086
56 C 16 Z 0.000000 0.000000 0.096500 0.000000 0.000000
57 H 17 S 0.063462 -0.268855 0.000000 -0.227250 0.004903
58 H 18 S -0.063462 -0.268855 0.000000 0.227250 0.004903
59 H 19 S 0.147653 0.146455 0.000000 0.218896 0.077332
60 H 20 S -0.147653 0.146455 0.000000 -0.218896 0.077332
31 32 33 34 35
-0.4182 -0.3868 -0.3269 -0.2856 -0.2332
AG BG AU BG BG
1 C 1 S -0.007962 0.000000 0.000000 0.000000 0.000000
2 C 1 S 0.043120 0.000000 0.000000 0.000000 0.000000
3 C 1 X 0.200154 0.000000 0.000000 0.000000 0.000000
4 C 1 Y 0.216700 0.000000 0.000000 0.000000 0.000000
5 C 1 Z 0.000000 -0.312294 0.040475 0.002361 0.420750
6 C 2 S -0.007962 0.000000 0.000000 0.000000 0.000000
7 C 2 S 0.043120 0.000000 0.000000 0.000000 0.000000
8 C 2 X -0.200154 0.000000 0.000000 0.000000 0.000000
9 C 2 Y -0.216700 0.000000 0.000000 0.000000 0.000000
10 C 2 Z 0.000000 0.312294 0.040475 -0.002361 -0.420750
11 C 3 S -0.008714 0.000000 0.000000 0.000000 0.000000
12 C 3 S 0.025179 0.000000 0.000000 0.000000 0.000000
13 C 3 X -0.139291 0.000000 0.000000 0.000000 0.000000
14 C 3 Y -0.173881 0.000000 0.000000 0.000000 0.000000
15 C 3 Z 0.000000 -0.122529 0.158553 -0.458926 0.233739
16 C 4 S -0.008714 0.000000 0.000000 0.000000 0.000000
17 C 4 S 0.025179 0.000000 0.000000 0.000000 0.000000
18 C 4 X 0.139291 0.000000 0.000000 0.000000 0.000000
19 C 4 Y 0.173881 0.000000 0.000000 0.000000 0.000000
20 C 4 Z 0.000000 0.122529 0.158553 0.458926 -0.233739
21 C 5 S 0.002918 0.000000 0.000000 0.000000 0.000000
22 C 5 S -0.008326 0.000000 0.000000 0.000000 0.000000
23 C 5 X 0.205797 0.000000 0.000000 0.000000 0.000000
24 C 5 Y 0.194276 0.000000 0.000000 0.000000 0.000000
25 C 5 Z 0.000000 0.119558 0.158717 -0.460896 -0.231921
26 C 6 S 0.002918 0.000000 0.000000 0.000000 0.000000
27 C 6 S -0.008326 0.000000 0.000000 0.000000 0.000000
28 C 6 X -0.205797 0.000000 0.000000 0.000000 0.000000
29 C 6 Y -0.194276 0.000000 0.000000 0.000000 0.000000
30 C 6 Z 0.000000 -0.119558 0.158717 0.460896 0.231921
31 H 7 S -0.215235 0.000000 0.000000 0.000000 0.000000
32 H 8 S -0.215235 0.000000 0.000000 0.000000 0.000000
33 H 9 S 0.023256 0.000000 0.000000 0.000000 0.000000
34 H 10 S 0.023256 0.000000 0.000000 0.000000 0.000000
35 C 11 S -0.018540 0.000000 0.000000 0.000000 0.000000
36 C 11 S 0.071786 0.000000 0.000000 0.000000 0.000000
37 C 11 X 0.144128 0.000000 0.000000 0.000000 0.000000
38 C 11 Y 0.219503 0.000000 0.000000 0.000000 0.000000
39 C 11 Z 0.000000 0.381763 -0.415004 0.001359 0.216675
40 C 12 S -0.018540 0.000000 0.000000 0.000000 0.000000
41 C 12 S 0.071786 0.000000 0.000000 0.000000 0.000000
42 C 12 X -0.144128 0.000000 0.000000 0.000000 0.000000
43 C 12 Y -0.219503 0.000000 0.000000 0.000000 0.000000
44 C 12 Z 0.000000 -0.381763 -0.415004 -0.001359 -0.216675
45 H 13 S -0.189284 0.000000 0.000000 0.000000 0.000000
46 H 14 S -0.189284 0.000000 0.000000 0.000000 0.000000
47 C 15 S 0.000480 0.000000 0.000000 0.000000 0.000000
48 C 15 S 0.004595 0.000000 0.000000 0.000000 0.000000
49 C 15 X -0.087295 0.000000 0.000000 0.000000 0.000000
50 C 15 Y -0.104751 0.000000 0.000000 0.000000 0.000000
51 C 15 Z 0.000000 0.310301 -0.426183 -0.001509 0.350513
52 C 16 S 0.000480 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.004595 0.000000 0.000000 0.000000 0.000000
54 C 16 X 0.087295 0.000000 0.000000 0.000000 0.000000
55 C 16 Y 0.104751 0.000000 0.000000 0.000000 0.000000
56 C 16 Z 0.000000 -0.310301 -0.426183 0.001509 -0.350513
57 H 17 S -0.127081 0.000000 0.000000 0.000000 0.000000
58 H 18 S -0.127081 0.000000 0.000000 0.000000 0.000000
59 H 19 S 0.144561 0.000000 0.000000 0.000000 0.000000
60 H 20 S 0.144561 0.000000 0.000000 0.000000 0.000000
36 37 38 39 40
0.2070 0.2732 0.3186 0.4060 0.5375
AU AU BG AU BG
1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Z -0.479173 -0.025573 -0.040053 0.472294 -0.545448
6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 Z -0.479173 -0.025573 0.040053 0.472294 0.545448
11 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 3 S 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 3 Z 0.250332 0.583675 0.221728 -0.162223 0.477126
16 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 4 Z 0.250332 0.583675 -0.221728 -0.162223 -0.477126
21 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 5 Z 0.284554 -0.559866 -0.216058 -0.189512 -0.479486
26 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
28 C 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 6 Z 0.284554 -0.559866 0.216058 -0.189512 0.479486
31 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000
32 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000
33 H 9 S 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 10 S 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 11 S 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 11 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 C 11 Z -0.249761 0.003137 0.531806 -0.539435 -0.274915
40 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000
41 C 12 S 0.000000 0.000000 0.000000 0.000000 0.000000
42 C 12 X 0.000000 0.000000 0.000000 0.000000 0.000000
43 C 12 Y 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 12 Z -0.249761 0.003137 -0.531806 -0.539435 0.274915
45 H 13 S 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 14 S 0.000000 0.000000 0.000000 0.000000 0.000000
47 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000
48 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000
49 C 15 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000
51 C 15 Z 0.411132 0.005280 -0.537727 0.416288 0.158110
52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000
54 C 16 X 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 16 Y 0.000000 0.000000 0.000000 0.000000 0.000000
56 C 16 Z 0.411132 0.005280 0.537727 0.416288 -0.158110
57 H 17 S 0.000000 0.000000 0.000000 0.000000 0.000000
58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.000000
59 H 19 S 0.000000 0.000000 0.000000 0.000000 0.000000
60 H 20 S 0.000000 0.000000 0.000000 0.000000 0.000000
41 42 43 44 45
0.5684 0.5828 0.6322 0.6349 0.6824
AG BU BU AG AG
1 C 1 S -0.065664 -0.036666 0.050072 0.016154 -0.044227
2 C 1 S 0.396060 0.219113 -0.293936 -0.100967 0.275021
3 C 1 X 0.084825 0.266397 0.126138 -0.092476 -0.230724
4 C 1 Y 0.284952 0.179592 -0.456448 0.076315 0.157222
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.065664 0.036666 -0.050072 0.016154 -0.044227
7 C 2 S 0.396060 -0.219113 0.293936 -0.100967 0.275021
8 C 2 X -0.084825 0.266397 0.126138 0.092476 0.230724
9 C 2 Y -0.284952 0.179592 -0.456448 -0.076315 -0.157222
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.029979 0.005628 -0.020860 -0.060910 -0.065859
12 C 3 S 0.190140 -0.029459 0.131821 0.386089 0.419283
13 C 3 X 0.301012 0.338801 0.173480 0.029315 0.034873
14 C 3 Y 0.053774 0.033674 -0.240487 0.119131 -0.143572
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S -0.029979 -0.005628 0.020860 -0.060910 -0.065859
17 C 4 S 0.190140 0.029459 -0.131821 0.386089 0.419283
18 C 4 X -0.301012 0.338801 0.173480 -0.029315 -0.034873
19 C 4 Y -0.053774 0.033674 -0.240487 -0.119131 0.143572
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S -0.044022 -0.014328 -0.000967 -0.021786 0.090345
22 C 5 S 0.275826 0.088114 0.012036 0.142898 -0.573481
23 C 5 X 0.196781 0.254601 0.302696 0.191719 0.016472
24 C 5 Y -0.123991 0.033330 -0.334656 -0.205508 -0.005114
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.044022 0.014328 0.000967 -0.021786 0.090345
27 C 6 S 0.275826 -0.088114 -0.012036 0.142898 -0.573481
28 C 6 X -0.196781 0.254601 0.302696 -0.191719 -0.016472
29 C 6 Y 0.123991 0.033330 -0.334656 0.205508 0.005114
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S -0.416898 -0.313592 -0.138114 -0.304922 -0.203101
32 H 8 S -0.416898 0.313592 0.138114 -0.304922 -0.203101
33 H 9 S -0.415553 -0.222672 -0.462568 -0.318779 0.214054
34 H 10 S -0.415553 0.222672 0.462568 -0.318779 0.214054
35 C 11 S 0.045726 0.002786 0.089162 0.066130 0.021681
36 C 11 S -0.262343 -0.021026 -0.534013 -0.409903 -0.146069
37 C 11 X -0.249589 0.355848 -0.017582 0.336533 0.152010
38 C 11 Y -0.349338 0.247501 -0.321008 0.053414 -0.222924
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.045726 -0.002786 -0.089162 0.066130 0.021681
41 C 12 S -0.262343 0.021026 0.534013 -0.409903 -0.146069
42 C 12 X 0.249589 0.355848 -0.017582 -0.336533 -0.152010
43 C 12 Y 0.349338 0.247501 -0.321008 -0.053414 0.222924
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.165916 0.433692 0.191655 0.583463 0.170455
46 H 14 S -0.165916 -0.433692 -0.191655 0.583463 0.170455
47 C 15 S -0.033463 0.005093 -0.042547 -0.019909 0.110706
48 C 15 S 0.197540 -0.035394 0.251942 0.112458 -0.720991
49 C 15 X -0.162885 0.316763 -0.079420 0.305689 -0.255383
50 C 15 Y -0.158986 0.189575 -0.123331 0.244316 0.117456
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.033463 -0.005093 0.042547 -0.019909 0.110706
53 C 16 S 0.197540 0.035394 -0.251942 0.112458 -0.720991
54 C 16 X 0.162885 0.316763 -0.079420 -0.305689 0.255383
55 C 16 Y 0.158986 0.189575 -0.123331 -0.244316 -0.117456
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.150133 -0.337981 0.008999 -0.390154 0.554210
58 H 18 S 0.150133 0.337981 -0.008999 -0.390154 0.554210
59 H 19 S -0.351994 0.322156 -0.298750 0.258882 0.379640
60 H 20 S -0.351994 -0.322156 0.298750 0.258882 0.379640
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1412.1573265820
TWO ELECTRON ENERGY = 580.2546141411
NUCLEAR REPULSION ENERGY = 452.1247572271
------------------
TOTAL ENERGY = -379.7779552139
ELECTRON-ELECTRON POTENTIAL ENERGY = 580.2546141411
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1788.9570338423
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 452.1247572271
------------------
TOTAL POTENTIAL ENERGY = -756.5776624742
TOTAL KINETIC ENERGY = 376.7997072603
VIRIAL RATIO (V/T) = 2.0079040612
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -251.6480918902
BARE H ENERGY= -1412.1573265820
ELECTRONIC ENERGY = -831.9027092361
KINETIC ENERGY= 376.7997072603
N-N REPULSION= 452.1247572271
TOTAL ENERGY= -379.7779520090
SIGMA PART(1+2)= -749.1917863265
(K,V1,2)= 364.3072927998 -1614.4623222565 500.9632431302
PI PART(1+2)= -82.7109229096
(K,V1,2)= 12.4924144605 -174.4947115858 79.2913742157
SIGMA SKELETON, ERROR= -297.0670290995 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 1.001156 1.001346 -0.000236 -0.000216 -0.000459
2 1.001156 1.001346 -0.000236 -0.000216 -0.000459
3 -0.000465 -0.000566 0.000014 0.000042 0.137528
4 -0.000465 -0.000566 0.000014 0.000042 0.137528
5 -0.000453 -0.000549 0.000008 0.000033 0.863433
6 -0.000453 -0.000549 0.000008 0.000033 0.863433
7 0.000001 0.000000 0.000000 0.000000 -0.000076
8 0.000001 0.000000 0.000000 0.000000 -0.000076
9 0.000000 0.000000 0.000000 0.000000 -0.000429
10 0.000000 0.000000 0.000000 0.000000 -0.000429
11 -0.000241 -0.000231 1.000412 1.000338 0.000002
12 -0.000241 -0.000231 1.000412 1.000338 0.000002
13 0.000001 0.000001 -0.000493 -0.000493 0.000000
14 0.000001 0.000001 -0.000493 -0.000493 0.000000
15 0.000001 0.000001 0.000298 0.000298 0.000002
16 0.000001 0.000001 0.000298 0.000298 0.000002
17 0.000000 0.000000 -0.000001 -0.000001 0.000000
18 0.000000 0.000000 -0.000001 -0.000001 0.000000
19 0.000000 0.000000 -0.000001 -0.000001 0.000000
20 0.000000 0.000000 -0.000001 -0.000001 0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000610 -0.000449 -0.000502 0.000001 0.000001
2 -0.000610 -0.000449 -0.000502 0.000001 0.000001
3 0.073524 0.863394 0.927483 0.000000 0.000000
4 0.073524 0.863394 0.927483 0.000000 0.000000
5 0.927546 0.137491 0.073465 0.000003 0.000003
6 0.927546 0.137491 0.073465 0.000003 0.000003
7 -0.000049 -0.000406 -0.000445 0.000000 0.000000
8 -0.000049 -0.000406 -0.000445 0.000000 0.000000
9 -0.000471 -0.000055 -0.000024 0.000000 0.000000
10 -0.000471 -0.000055 -0.000024 0.000000 0.000000
11 0.000058 0.000025 0.000024 0.000293 0.000293
12 0.000058 0.000025 0.000024 0.000293 0.000293
13 0.000000 0.000000 0.000000 0.000002 0.000002
14 0.000000 0.000000 0.000000 0.000002 0.000002
15 0.000002 0.000001 0.000000 1.000678 1.000678
16 0.000002 0.000001 0.000000 1.000678 1.000678
17 0.000000 0.000000 0.000000 -0.000487 -0.000487
18 0.000000 0.000000 0.000000 -0.000487 -0.000487
19 0.000000 0.000000 0.000000 -0.000489 -0.000489
20 0.000000 0.000000 0.000000 -0.000489 -0.000489
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.315794 0.257166 0.056103 0.101406 0.242648
2 0.315794 0.257166 0.056103 0.101406 0.242648
3 0.276933 0.062705 0.052680 0.414293 0.097603
4 0.276933 0.062705 0.052680 0.414293 0.097603
5 0.276524 0.071645 0.047677 0.357849 0.148960
6 0.276524 0.071645 0.047677 0.357849 0.148960
7 0.017237 0.005208 0.002955 0.062860 0.006633
8 0.017237 0.005208 0.002955 0.062860 0.006633
9 0.017333 0.007031 0.001393 0.052369 0.016484
10 0.017333 0.007031 0.001393 0.052369 0.016484
11 0.068338 0.327605 0.362765 0.005005 0.151204
12 0.068338 0.327605 0.362765 0.005005 0.151204
13 0.005453 0.034432 0.039867 0.000720 0.008101
14 0.005453 0.034432 0.039867 0.000720 0.008101
15 0.019703 0.199165 0.359938 0.003913 0.252561
16 0.019703 0.199165 0.359938 0.003913 0.252561
17 0.001747 0.019184 0.037603 0.001205 0.031651
18 0.001747 0.019184 0.037603 0.001205 0.031651
19 0.000939 0.015859 0.039020 0.000380 0.044155
20 0.000939 0.015859 0.039020 0.000380 0.044155
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.200507 0.232298 0.085803 0.123510 0.092840
2 0.200507 0.232298 0.085803 0.123510 0.092840
3 0.136140 0.273088 0.040276 0.165128 0.143905
4 0.136140 0.273088 0.040276 0.165128 0.143905
5 0.160272 0.231570 0.043274 0.220774 0.099641
6 0.160272 0.231570 0.043274 0.220774 0.099641
7 0.002058 0.128397 0.008075 0.040478 0.066876
8 0.002058 0.128397 0.008075 0.040478 0.066876
9 0.057080 0.029518 0.011005 0.112453 0.033925
10 0.057080 0.029518 0.011005 0.112453 0.033925
11 0.171914 0.038581 0.255265 0.087455 0.193379
12 0.171914 0.038581 0.255265 0.087455 0.193379
13 0.032765 0.004291 0.125225 0.053994 0.077511
14 0.032765 0.004291 0.125225 0.053994 0.077511
15 0.145363 0.039463 0.246155 0.115492 0.175915
16 0.145363 0.039463 0.246155 0.115492 0.175915
17 0.049597 0.002308 0.114799 0.040895 0.114415
18 0.049597 0.002308 0.114799 0.040895 0.114415
19 0.044305 0.020487 0.070123 0.039821 0.001592
20 0.044305 0.020487 0.070123 0.039821 0.001592
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.126467 0.106760 0.211477 0.007468 0.035925
2 0.126467 0.106760 0.211477 0.007468 0.035925
3 0.125811 0.216884 0.043798 0.026756 0.347203
4 0.125811 0.216884 0.043798 0.026756 0.347203
5 0.096071 0.184882 0.209457 0.064659 0.255827
6 0.096071 0.184882 0.209457 0.064659 0.255827
7 0.027659 0.162168 0.005610 0.000024 0.183942
8 0.027659 0.162168 0.005610 0.000024 0.183942
9 0.009622 0.161991 0.060101 0.036094 0.135969
10 0.009622 0.161991 0.060101 0.036094 0.135969
11 0.205427 0.056836 0.100096 0.222820 0.012792
12 0.205427 0.056836 0.100096 0.222820 0.012792
13 0.082035 0.001904 0.000280 0.071206 0.000331
14 0.082035 0.001904 0.000280 0.071206 0.000331
15 0.196951 0.073593 0.206424 0.361740 0.018516
16 0.196951 0.073593 0.206424 0.361740 0.018516
17 0.014815 0.009763 0.137232 0.000595 0.008768
18 0.014815 0.009763 0.137232 0.000595 0.008768
19 0.115141 0.025218 0.025525 0.208638 0.000726
20 0.115141 0.025218 0.025525 0.208638 0.000726
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.161080 0.027055 0.333652 0.178472 0.240950
2 0.161080 0.027055 0.333652 0.178472 0.240950
3 0.167887 0.099750 0.279347 0.015257 0.234223
4 0.167887 0.099750 0.279347 0.015257 0.234223
5 0.118190 0.067053 0.278163 0.047215 0.172563
6 0.118190 0.067053 0.278163 0.047215 0.172563
7 0.000233 0.062205 0.000000 0.004446 0.047202
8 0.000233 0.062205 0.000000 0.004446 0.047202
9 0.005278 0.000019 0.000000 0.005538 0.183401
10 0.005278 0.000019 0.000000 0.005538 0.183401
11 0.208784 0.143498 0.080946 0.205111 0.069379
12 0.208784 0.143498 0.080946 0.205111 0.069379
13 0.064160 0.102627 0.000000 0.152667 0.000776
14 0.064160 0.102627 0.000000 0.152667 0.000776
15 0.202414 0.258474 0.027893 0.159920 0.037451
16 0.202414 0.258474 0.027893 0.159920 0.037451
17 0.011883 0.186454 0.000000 0.120072 0.000019
18 0.011883 0.186454 0.000000 0.120072 0.000019
19 0.060092 0.052866 0.000000 0.111302 0.014036
20 0.060092 0.052866 0.000000 0.111302 0.014036
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.202348 0.268302 0.002778 0.000013 0.386370
2 0.202348 0.268302 0.002778 0.000013 0.386370
3 0.118215 0.040479 0.063396 0.497728 0.122075
4 0.118215 0.040479 0.063396 0.497728 0.122075
5 0.186396 0.038846 0.063182 0.502244 0.119815
6 0.186396 0.038846 0.063182 0.502244 0.119815
7 0.105587 0.000000 0.000000 0.000000 0.000000
8 0.105587 0.000000 0.000000 0.000000 0.000000
9 0.001005 0.000000 0.000000 0.000000 0.000000
10 0.001005 0.000000 0.000000 0.000000 0.000000
11 0.176189 0.396537 0.420943 0.000004 0.095186
12 0.176189 0.396537 0.420943 0.000004 0.095186
13 0.081839 0.000000 0.000000 0.000000 0.000000
14 0.081839 0.000000 0.000000 0.000000 0.000000
15 0.046489 0.255837 0.449702 0.000010 0.276554
16 0.046489 0.255837 0.449702 0.000010 0.276554
17 0.035670 0.000000 0.000000 0.000000 0.000000
18 0.035670 0.000000 0.000000 0.000000 0.000000
19 0.046263 0.000000 0.000000 0.000000 0.000000
20 0.046263 0.000000 0.000000 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99268 1.98630
2 C 1 S 1.12316 1.02535
3 C 1 X 0.95383 1.00632
4 C 1 Y 0.93644 0.98163
5 C 1 Z 0.99111 0.99023
6 C 2 S 1.99268 1.98630
7 C 2 S 1.12316 1.02535
8 C 2 X 0.95383 1.00632
9 C 2 Y 0.93644 0.98163
10 C 2 Z 0.99111 0.99023
11 C 3 S 1.99278 1.98678
12 C 3 S 1.13323 1.02153
13 C 3 X 0.97427 1.00957
14 C 3 Y 0.95920 1.01256
15 C 3 Z 1.00302 1.00333
16 C 4 S 1.99278 1.98678
17 C 4 S 1.13323 1.02153
18 C 4 X 0.97427 1.00957
19 C 4 Y 0.95920 1.01256
20 C 4 Z 1.00302 1.00333
21 C 5 S 1.99276 1.98674
22 C 5 S 1.13134 1.01939
23 C 5 X 0.96967 1.01119
24 C 5 Y 0.96771 1.01449
25 C 5 Z 1.00225 1.00262
26 C 6 S 1.99276 1.98674
27 C 6 S 1.13134 1.01939
28 C 6 X 0.96967 1.01119
29 C 6 Y 0.96771 1.01449
30 C 6 Z 1.00225 1.00262
31 H 7 S 0.93888 0.97060
32 H 8 S 0.93888 0.97060
33 H 9 S 0.93663 0.96832
34 H 10 S 0.93663 0.96832
35 C 11 S 1.99289 1.98686
36 C 11 S 1.13886 1.02610
37 C 11 X 0.98747 1.02266
38 C 11 Y 0.94419 0.99452
39 C 11 Z 0.99362 0.99304
40 C 12 S 1.99289 1.98686
41 C 12 S 1.13886 1.02610
42 C 12 X 0.98747 1.02266
43 C 12 Y 0.94419 0.99452
44 C 12 Z 0.99362 0.99304
45 H 13 S 0.93920 0.97106
46 H 14 S 0.93920 0.97106
47 C 15 S 1.99293 1.98714
48 C 15 S 1.14800 1.02062
49 C 15 X 0.99107 1.02748
50 C 15 Y 0.98961 1.02935
51 C 15 Z 1.01000 1.01077
52 C 16 S 1.99293 1.98714
53 C 16 S 1.14800 1.02062
54 C 16 X 0.99107 1.02748
55 C 16 Y 0.98961 1.02935
56 C 16 Z 1.01000 1.01077
57 H 17 S 0.93770 0.96726
58 H 18 S 0.93770 0.96726
59 H 19 S 0.93551 0.96616
60 H 20 S 0.93551 0.96616
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7590032
2 -0.0104806 4.7590032
3 0.5032097 -0.0294985 4.7810659
4 -0.0294985 0.5032097 -0.0122282 4.7810659
5 -0.0292028 0.5020441 0.5156676 -0.0334163 4.7772268
6 0.5020441 -0.0292028 -0.0334163 0.5156676 -0.0115274
7 -0.0263708 0.0014162 0.3948912 0.0000423 -0.0263552
8 0.0014162 -0.0263708 0.0000423 0.3948912 0.0014379
9 0.0014132 -0.0254391 -0.0264920 0.0014410 0.3949861
10 -0.0254391 0.0014132 0.0014410 -0.0264920 0.0000339
11 0.0000153 0.4045111 0.0007966 -0.0296444 -0.0247509
12 0.4045111 0.0000153 -0.0296444 0.0007966 0.0008677
13 -0.0000008 -0.0264487 -0.0000180 -0.0040219 0.0010872
14 -0.0264487 -0.0000008 -0.0040219 -0.0000180 0.0000238
15 0.0000001 -0.0247067 0.0000136 0.0007150 -0.0037196
16 -0.0247067 0.0000001 0.0007150 0.0000136 -0.0000076
17 -0.0000003 -0.0036008 -0.0000083 0.0000138 -0.0006809
18 -0.0036008 -0.0000003 0.0000138 -0.0000083 -0.0000005
19 0.0000000 0.0013577 0.0000001 -0.0000166 0.0000141
20 0.0013577 0.0000000 -0.0000166 0.0000001 0.0000001
6 7 8 9 10
6 4.7772268
7 0.0014379 0.6016866
8 -0.0263552 0.0000020 0.6016866
9 0.0000339 -0.0041732 -0.0000364 0.5992434
10 0.3949861 -0.0000364 -0.0041732 0.0000021 0.5992434
11 0.0008677 -0.0000150 -0.0042097 -0.0031575 -0.0000161
12 -0.0247509 -0.0042097 -0.0000150 -0.0000161 -0.0031575
13 0.0000238 0.0000004 0.0005227 0.0000206 -0.0000014
14 0.0010872 0.0005227 0.0000004 -0.0000014 0.0000206
15 -0.0000076 0.0000001 0.0000372 -0.0007800 0.0000001
16 -0.0037196 0.0000372 0.0000001 0.0000001 -0.0007800
17 -0.0000005 0.0000023 0.0000008 -0.0004065 0.0000000
18 -0.0006809 0.0000008 0.0000023 0.0000000 -0.0004065
19 0.0000001 0.0000000 -0.0000024 -0.0000111 0.0000000
20 0.0000141 -0.0000024 0.0000000 0.0000000 -0.0000111
11 12 13 14 15
11 4.7669436
12 0.0000001 4.7669436
13 0.3929826 0.0000000 0.6079679
14 0.0000000 0.3929826 0.0000000 0.6079679
15 0.6034173 0.0000000 -0.0294415 0.0000000 4.7993322
16 0.0000000 0.6034173 0.0000000 -0.0294415 0.0000000
17 -0.0251010 0.0000000 0.0021521 0.0000000 0.3923660
18 0.0000000 -0.0251010 0.0000000 0.0021521 0.0000000
19 -0.0256096 0.0000000 -0.0056222 0.0000000 0.3943694
20 0.0000000 -0.0256096 0.0000000 -0.0056222 0.0000000
16 17 18 19 20
16 4.7993322
17 0.0000000 0.5974710
18 0.3923660 0.0000000 0.5974710
19 0.0000000 -0.0245113 0.0000000 0.5955415
20 0.3943694 0.0000000 -0.0245113 0.0000000 0.5955415
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.997221 0.002779 5.989833 0.010167
2 C 5.997221 0.002779 5.989833 0.010167
3 C 6.062513 -0.062513 6.033768 -0.033768
4 C 6.062513 -0.062513 6.033768 -0.033768
5 C 6.063728 -0.063728 6.034438 -0.034438
6 C 6.063728 -0.063728 6.034438 -0.034438
7 H 0.938877 0.061123 0.970600 0.029400
8 H 0.938877 0.061123 0.970600 0.029400
9 H 0.936627 0.063373 0.968324 0.031676
10 H 0.936627 0.063373 0.968324 0.031676
11 C 6.057030 -0.057030 6.023183 -0.023183
12 C 6.057030 -0.057030 6.023183 -0.023183
13 H 0.939203 0.060797 0.971060 0.028940
14 H 0.939203 0.060797 0.971060 0.028940
15 C 6.131596 -0.131596 6.075369 -0.075369
16 C 6.131596 -0.131596 6.075369 -0.075369
17 H 0.937696 0.062304 0.967261 0.032739
18 H 0.937696 0.062304 0.967261 0.032739
19 H 0.935510 0.064490 0.966163 0.033837
20 H 0.935510 0.064490 0.966163 0.033837
-------------------------------
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 2.823 0.106 1 3 1.396 1.390 1 6 1.395 1.392
1 12 1.496 1.034 2 4 1.396 1.390 2 5 1.395 1.392
2 11 1.496 1.034 3 4 2.755 0.105 3 5 1.382 1.456
3 7 1.083 0.970 4 6 1.382 1.456 4 8 1.083 0.970
5 6 2.768 0.106 5 9 1.081 0.969 6 10 1.081 0.969
11 13 1.084 0.968 11 15 1.314 1.944 12 14 1.084 0.968
12 16 1.314 1.944 15 17 1.080 0.974 15 19 1.081 0.976
16 18 1.080 0.974 16 20 1.081 0.976
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.980 3.980 0.000
2 C 3.980 3.980 0.000
3 C 3.979 3.979 0.000
4 C 3.979 3.979 0.000
5 C 3.979 3.979 0.000
6 C 3.979 3.979 0.000
7 H 0.996 0.996 0.000
8 H 0.996 0.996 0.000
9 H 0.996 0.996 0.000
10 H 0.996 0.996 0.000
11 C 3.976 3.976 0.000
12 C 3.976 3.976 0.000
13 H 0.996 0.996 0.000
14 H 0.996 0.996 0.000
15 C 3.975 3.975 0.000
16 C 3.975 3.975 0.000
17 H 0.996 0.996 0.000
18 H 0.996 0.996 0.000
19 H 0.996 0.996 0.000
20 H 0.996 0.996 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 = 25.8 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 25.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 85.97%, TOTAL = 100.66%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 25.8 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 25.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.66%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -379.7779552139
-1.495806999E-05-1.063768678E-06 0.000000000E+00 1.495806999E-05 1.063768678E-06
0.000000000E+00-7.329331740E-05-6.372225406E-06 0.000000000E+00 7.329331740E-05
6.372225406E-06 0.000000000E+00 1.841199263E-05-1.635109472E-05 0.000000000E+00
-1.841199263E-05 1.635109472E-05 0.000000000E+00-1.735846211E-05 8.051810758E-06
0.000000000E+00 1.735846211E-05-8.051810758E-06 0.000000000E+00 6.519791392E-05
1.484200497E-05 0.000000000E+00-6.519791392E-05-1.484200497E-05 0.000000000E+00
-8.451091163E-05-1.505284421E-06 0.000000000E+00 8.451091163E-05 1.505284421E-06
0.000000000E+00-3.485966545E-05 2.935885377E-05 0.000000000E+00 3.485966545E-05
-2.935885377E-05 0.000000000E+00 4.042456910E-05-2.623043408E-05 0.000000000E+00
-4.042456910E-05 2.623043408E-05 0.000000000E+00-2.822448984E-05 3.599135826E-05
0.000000000E+00 2.822448984E-05-3.599135826E-05 0.000000000E+00 1.908972728E-05
-1.494030206E-05 0.000000000E+00-1.908972728E-05 1.494030206E-05 0.000000000E+00
4.232890705E-16 1.806033367E-14 3.478293743E-48
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 25.8 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 25.6 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.64%
396900 WORDS OF DYNAMIC MEMORY USED
197541 BYTES OF HEAP MEMORY USED, 81271 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY 20:19:06 9-MAY-2014
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