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opt1.out
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PROGRAM MNDO2005.
VERSION 7.0 OF 4 AUGUST 2005.
COPYRIGHT BY WALTER THIEL,
MAX-PLANCK-INSTITUT FUER KOHLENFORSCHUNG,
D-45470 MUELHEIM, GERMANY.
***** STANDARD INPUT USING KEYWORDS *****
IOP = -7 JOP = 0 IGEOM = 1 IFORM = 1 IPAROK = 1
KHARGE = 0 NPRINT = -4
***********************************************************************
* INPUT OF OPTIONS VIA KEYWORDS
* NUMBER OF MNDO97 KEYWORDS FOUND: 7
* MOPAC KEYWORDS NOT FOUND: IMOPAC=-1
***********************************************************************
*** OPTIONS FROM THE FIRST LINE OF INPUT ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
LIMIT = 0 IOP = -7 JOP = 0 IGEOM = 1 IFORM = 1
NEXMOL = 1 MPLIB = 0 IEF = 0 IDIIS = 0 INREFD = 0
IPAROK = 1 MMINP = 0 NMR = 0 NSAV7 = 0 NSAV8 = 0
NSAV9 = 0 NSAV13 = 0 NSAV15 = 0 NSAV16 = 0 IMMOK = 0
IHBOND = 0 IFLD1 = 0 IFLD2 = 0 IFLD3 = 0 ICUTS = 0
ICUTG = 0 IEXBAS = 0 ICOSMO = 0 IPSANA = 0 IMMDP = -1
INAC = 0
PM3
GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
INPUT IN CARTESIAN COORDINATES
INPUT OF MOLECULAR DATA IN FREE FORMAT
EXTERNAL PARAMETERS ARE READ FROM FILE NB14.
PARAMETER TYPE ELEMENT(S) PARAMETER
USS H -12.65364827
ZS H 0.98361410
BETAS H -5.16851153
ALP H 3.33849423
GSS H 17.56121057
FN11 H 1.11239188
FN21 H 5.08704961
FN31 H 1.53289679
FN12 H -1.00149918
FN22 H 6.17405074
FN32 H 1.58376003
USS C -46.58566473
UPP C -35.69967059
ZS C 1.45558716
ZP C 1.75767935
BETAS C -11.86298594
BETAP C -9.32499867
ALP C 2.76782263
GSS C 8.66805504
GPP C 11.33483181
GSP C 9.74980733
GP2 C 9.03074477
HSP C 2.13560085
FN11 C 0.05959240
FN21 C 7.49547912
FN31 C 1.50829460
FN12 C 0.04832655
FN22 C 6.12098250
FN32 C 0.82773541
*** OPTIONS FROM THE SECOND LINE OF INPUT ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
MAXEND = 9999 MAXLIN = 4 MAXRTL = 9999 ISCF = 6 IPLSCF = 6
MIDDLE = 0 IPRINT = 0 KPRINT = 0 LPRINT = 0 MPRINT = 0
JPRINT = 0 IPREC = 1 ICONV = 0 IHESS = 0 IDFP = 0
NREPET = 3 LINITG = 10 LCONVG = 10 LGDUM = 0 IHDLC1 = 0
IHDLC2 = 0 IHDLC3 = 0 INGEOM = 0 INTDIR = 0 LINDMS = 0
LINDIA = 0 LINFRG = 0 INPFRG = 0 INP21 = 0 INP22 = 0
INP23 = 0 INP24 = 0 INP25 = 0 IATERG = 1
Molecule 1 Optimization
INPUT GEOMETRY
ATOM ATOMIC X-COORDINATE Y-COORDINATE Z-COORDINATE
NUMBER NUMBER (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 6 0.00000 * 0.00000 * -0.88600 *
2 6 0.00000 * 0.66118 * 0.36706 *
3 6 0.00000 * -0.66118 * 0.36706 *
4 1 0.00000 * 1.59238 * 0.90417 *
5 1 0.00000 * -1.59238 * 0.90417 *
**********
* VARIABLES TO BE OPTIMIZED, OF WHICH THERE ARE 15
INITIAL INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5
----------------------------------------------------------------
1 0.00000
2 1.41680 0.00000
3 1.41680 1.32235 0.00000
4 2.39591 1.07500 2.31668 0.00000
5 2.39591 2.31668 1.07500 3.18477 0.00000
MOLECULAR CHARGE 0
NUMBER OF ELECTRONS 14
DOUBLY OCCUPIED MOS 7
*** OPTIONS FOR THE MOLECULE UNDER STUDY ***
*** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
KHARGE = 0 IMULT = 0 KTRIAL = 0 KGEOM = 0 IPUBO = 0
IUHF = 0 KITSCF = 200 NPRINT = -4 IFAST = 0 IDIAG = 0
KSYM = 0 NUMSYM = 0 KCI = 0 NSTART = 4 NSTEP = 4
CHKANA: IPSANA = 0, ISKPA = 0, ISKPAF = 0
GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
Molecule 1 Optimization
INITIAL GEOMETRY, TOTAL TIME = 0.009 , HEAT = 219.49561 , GNORM = 3.07148
*****
FUNCTION VALUE 219.49561 WILL NOT BE REPLACED BY VALUE 220.14845 FOUND IN RESTART PROCEDURE.
AT THE BEGINNING OF CYCLE 1 THE FUNCTION VALUE IS 219.49561
THE CURRENT POINT IS ...
I 1 2 3 4 5 6 7 8 9 10
X(I) 0.00000 0.00000 -0.88600 0.00000 0.66118 0.36706 0.00000 -0.66118 0.36706 0.00000
G(I) 0.00000 0.00000 -1.50647 0.00000 1.76674 0.61193 0.00000 -1.76674 0.61193 0.00000
I 11 12 13 14 15
X(I) 1.59238 0.90417 0.00000 -1.59238 0.90417
G(I) 0.25778 0.14130 0.00000 -0.25778 0.14130
ANGLE COSINE = 0.7452E-01
ALPHA.P.G TEST = 0.1385E-01
GRADIENT NORM = 0.3071E+01
TERMINATION TESTS ...
FUNCTION EVALUATIONS = 4
RELATIVE CHANGE IN X = 0.2740E-03
ABSOLUTE CHANGE IN F = 0.9158E-04
GRADIENT NORM = 0.3274E+01
TEST ON F SATISFIED
TOTAL TIME 0.010 SECONDS
*****
AT THE BEGINNING OF CYCLE 2 THE FUNCTION VALUE IS 219.49551
THE CURRENT POINT IS ...
I 1 2 3 4 5 6 7 8 9 10
X(I) -0.00000 -0.00000 -0.88600 -0.00000 0.66117 0.36706 -0.00000 -0.66117 0.36706 -0.00000
G(I) 0.00000 0.01901 -1.48606 0.00000 2.02785 0.82474 0.00000 -1.80688 0.62932 0.00000
I 11 12 13 14 15
X(I) 1.59234 0.90337 -0.00000 -1.59234 0.90408
G(I) -0.03250 -0.07248 0.00000 -0.20749 0.10448
ANGLE COSINE = 0.2172E+00
ALPHA.P.G TEST = 0.5726E-03
TEST ON ALPHA.P.G SATISFIED
TOTAL TIME 0.010 SECONDS
Molecule 1 Optimization
SCF HEAT OF FORMATION 219.49551 KCAL/MOL
SCF BINDING ENERGY -17.23162 EV
SCF TOTAL ENERGY -382.42658 EV
ELECTRONIC ENERGY -888.63371 EV
NUCLEAR ENERGY 506.20713 EV
IONIZATION ENERGY 10.26218 EV
SCF CYCLES 2
NET ATOMIC CHARGES AND ORBITAL POPULATIONS.
ATOM I CHARGE DENSITY S PX PY PZ
C 1 -0.08920 4.08920 1.81944 0.44593 0.88330 0.94053
C 2 -0.26778 4.26778 1.35034 0.77704 1.01060 1.12979
C 3 -0.26774 4.26774 1.35044 0.77703 1.01052 1.12976
H 4 0.31234 0.68766 0.68766
H 5 0.31239 0.68761 0.68761
DIPOLE X Y Z TOTAL
POINT-CHARGE 0.00000 -0.00051 2.14725 2.14725
HYBRID -0.00000 0.00031 1.84786 1.84786
SUM -0.00000 -0.00020 3.99511 3.99511
Molecule 1 Optimization
OPTIMIZATION FINISHED AFTER 1 CYCLES AND 5 FUNCTION EVALUATIONS
FINAL HEAT OF FORMATION 219.49551 KCAL/MOL
FINAL VARIABLES AND GRADIENTS
I 1 2 3 4 5 6 7 8 9 10
X(I) -0.00000 -0.00000 -0.88600 -0.00000 0.66117 0.36706 -0.00000 -0.66117 0.36706 -0.00000
G(I) 0.00000 0.01901 -1.48606 0.00000 2.02785 0.82474 0.00000 -1.80688 0.62932 0.00000
I 11 12 13 14 15
X(I) 1.59234 0.90337 -0.00000 -1.59234 0.90408
G(I) -0.03250 -0.07248 0.00000 -0.20749 0.10448
FINAL OPTIMIZED GRADIENT NORM 3.27448
FINAL CARTESIAN GRADIENT NORM 3.27448
ATOM ATOMIC X-COORDINATE Y-COORDINATE Z-COORDINATE
NUMBER NUMBER (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 6 -0.00000 * -0.00000 * -0.88600 *
2 6 -0.00000 * 0.66117 * 0.36706 *
3 6 -0.00000 * -0.66117 * 0.36706 *
4 1 -0.00000 * 1.59234 * 0.90337 *
5 1 -0.00000 * -1.59234 * 0.90408 *
INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5
----------------------------------------------------------------
1 0.00000
2 1.41679 0.00000
3 1.41679 1.32234 0.00000
4 2.39528 1.07457 2.31645 0.00000
5 2.39581 2.31661 1.07493 3.18468 0.00000
COMPUTATION TIME 0.006 SECONDS